Functionals
This is a list of the functionals available in Libxc 7.0.0
LDA functionals
LDA exchange
- LDA_X (id=1): Slater exchange
- P. A. M. Dirac., Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (doi:
10.1017/S0305004100016108) - F. Bloch., Z. Phys. 57, 545 (1929) (doi:
10.1007/BF01340281)
- P. A. M. Dirac., Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (doi:
- LDA_X_1D_EXPONENTIAL (id=600): Exchange in 1D for an exponentially screened interaction
- N. Helbig, J. I. Fuks, M. Casula, M. J. Verstraete, M. A. L. Marques, I. V. Tokatly, and A. Rubio., Phys. Rev. A 83, 032503 (2011) (doi:
10.1103/PhysRevA.83.032503)
- N. Helbig, J. I. Fuks, M. Casula, M. J. Verstraete, M. A. L. Marques, I. V. Tokatly, and A. Rubio., Phys. Rev. A 83, 032503 (2011) (doi:
- LDA_X_1D_SOFT (id=21): Exchange in 1D for an soft-Coulomb interaction
- N. Helbig, J. I. Fuks, M. Casula, M. J. Verstraete, M. A. L. Marques, I. V. Tokatly, and A. Rubio., Phys. Rev. A 83, 032503 (2011) (doi:
10.1103/PhysRevA.83.032503)
- N. Helbig, J. I. Fuks, M. Casula, M. J. Verstraete, M. A. L. Marques, I. V. Tokatly, and A. Rubio., Phys. Rev. A 83, 032503 (2011) (doi:
- LDA_X_2D (id=19): Slater exchange
- P. A. M. Dirac., Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (doi:
10.1017/S0305004100016108) - F. Bloch., Z. Phys. 57, 545 (1929) (doi:
10.1007/BF01340281)
- P. A. M. Dirac., Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (doi:
- LDA_X_ERF (id=546): Short-range LDA exchange with error function kernel (erfc)
- P. M. W. Gill, R. D. Adamson, and J. A. Pople., Mol. Phys. 88, 1005-1009 (1996) (doi:
10.1080/00268979609484488) - J. Toulouse, A. Savin, and H.-J. Flad., Int. J. Quantum Chem. 100, 1047–1056 (2004) (doi:
10.1002/qua.20259) - Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao., J. Chem. Phys. 120, 8425-8433 (2004) (doi:
10.1063/1.1688752)
- P. M. W. Gill, R. D. Adamson, and J. A. Pople., Mol. Phys. 88, 1005-1009 (1996) (doi:
- LDA_X_RAE (id=549): Rae self-energy corrected exchange
- A.I.M. Rae., Chem. Phys. Lett. 18, 574 - 577 (1973) (doi:
10.1016/0009-2614(73)80469-5)
- A.I.M. Rae., Chem. Phys. Lett. 18, 574 - 577 (1973) (doi:
- LDA_X_REL (id=532): Slater exchange with relativistic corrections
- A. K. Rajagopal., J. Phys. C: Solid State Phys. 11, L943 (1978) (doi:
10.1088/0022-3719/11/24/002) - A. H. MacDonald and S. H. Vosko., J. Phys. C: Solid State Phys. 12, 2977 (1979) (doi:
10.1088/0022-3719/12/15/007) - E. Engel, S. Keller, A. F. Bonetti, H. Müller, and R. M. Dreizler., Phys. Rev. A 52, 2750–2764 (1995) (doi:
10.1103/PhysRevA.52.2750)
- A. K. Rajagopal., J. Phys. C: Solid State Phys. 11, L943 (1978) (doi:
- LDA_X_SLOC (id=692): simple local model for Slater potential
- K. Finzel and A. I. Baranov., Int. J. Quantum Chem. 117, 40-47 (2017) (doi:
10.1002/qua.25312)
- K. Finzel and A. I. Baranov., Int. J. Quantum Chem. 117, 40-47 (2017) (doi:
- LDA_X_YUKAWA (id=641): Short-range LDA exchange with Yukawa attenuation
- A. Savin and H.-J. Flad., Int. J. Quantum Chem. 56, 327 (1995) (doi:
10.1002/qua.560560417)
- A. Savin and H.-J. Flad., Int. J. Quantum Chem. 56, 327 (1995) (doi:
LDA correlation
- LDA_C_1D_CSC (id=18): Casula, Sorella & Senatore
- M. Casula, S. Sorella, and G. Senatore., Phys. Rev. B 74, 245427 (2006) (doi:
10.1103/PhysRevB.74.245427)
- M. Casula, S. Sorella, and G. Senatore., Phys. Rev. B 74, 245427 (2006) (doi:
- LDA_C_1D_LOOS (id=26): P-F Loos correlation LDA
- P.-F. Loos., J. Chem. Phys. 138, 064108 (2013) (doi:
10.1063/1.4790613)
- P.-F. Loos., J. Chem. Phys. 138, 064108 (2013) (doi:
- LDA_C_2D_AMGB (id=15): AMGB (for 2D systems)
- C. Attaccalite, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet., Phys. Rev. Lett. 88, 256601 (2002) (doi:
10.1103/PhysRevLett.88.256601)
- C. Attaccalite, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet., Phys. Rev. Lett. 88, 256601 (2002) (doi:
- LDA_C_2D_PRM (id=16): PRM (for 2D systems)
- S. Pittalis, E. Räsänen, and M. A. L. Marques., Phys. Rev. B 78, 195322 (2008) (doi:
10.1103/PhysRevB.78.195322)
- S. Pittalis, E. Räsänen, and M. A. L. Marques., Phys. Rev. B 78, 195322 (2008) (doi:
- LDA_C_BR78 (id=552): Brual & Rothstein 78
- G. B. Jr. and S. M. Rothstein., J. Chem. Phys. 69, 1177-1183 (1978) (doi:
10.1063/1.436705)
- G. B. Jr. and S. M. Rothstein., J. Chem. Phys. 69, 1177-1183 (1978) (doi:
- LDA_C_CHACHIYO (id=287): Chachiyo simple 2 parameter correlation
- T. Chachiyo., J. Chem. Phys. 145, 021101 (2016) (doi:
10.1063/1.4958669)
- T. Chachiyo., J. Chem. Phys. 145, 021101 (2016) (doi:
- LDA_C_CHACHIYO_MOD (id=307): Chachiyo simple 2 parameter correlation with modified spin scaling
- T. Chachiyo and H. Chachiyo., Comput. Theor. Chem. 1172, 112669 (2020) (doi:
10.1016/j.comptc.2019.112669) - T. Chachiyo., J. Chem. Phys. 145, 021101 (2016) (doi:
10.1063/1.4958669)
- T. Chachiyo and H. Chachiyo., Comput. Theor. Chem. 1172, 112669 (2020) (doi:
- LDA_C_EPC17 (id=328): epc17(-1): electron-proton correlation 2017
- Y. Yang, K. R. Brorsen, T. Culpitt, M. V. Pak, and S. Hammes-Schiffer., J. Chem. Phys. 147, 114113 (2017) (doi:
10.1063/1.4996038) - This is an electron-proton correlation functional, implemented in Libxc using a trick: feeding in the total electronic density as ‘spin-up’ and the protonic density as ‘spin-down’, all the necessary derivatives required for implementing the nuclear-electronic orbital method are generated and are accessible using the standard techniques. This functional should not be used for electrons, only.
- Y. Yang, K. R. Brorsen, T. Culpitt, M. V. Pak, and S. Hammes-Schiffer., J. Chem. Phys. 147, 114113 (2017) (doi:
- LDA_C_EPC17_2 (id=329): epc17-2: electron-proton correlation 2017 for proton affinities
- K. R. Brorsen, Y. Yang, and S. Hammes-Schiffer., J. Phys. Chem. Lett. 8, 3488-3493 (2017) (doi:
10.1021/acs.jpclett.7b01442) - This is an electron-proton correlation functional, implemented in Libxc using a trick: feeding in the total electronic density as ‘spin-up’ and the protonic density as ‘spin-down’, all the necessary derivatives required for implementing the nuclear-electronic orbital method are generated and are accessible using the standard techniques. This functional should not be used for electrons, only.
- K. R. Brorsen, Y. Yang, and S. Hammes-Schiffer., J. Phys. Chem. Lett. 8, 3488-3493 (2017) (doi:
- LDA_C_EPC18_1 (id=330): epc18-1: electron-proton correlation 2018
- K. R. Brorsen, P. E. Schneider, and S. Hammes-Schiffer., J. Chem. Phys. 149, 044110 (2018) (doi:
10.1063/1.5037945) - This is an electron-proton correlation functional, implemented in Libxc using a trick: feeding in the total electronic density as ‘spin-up’ and the protonic density as ‘spin-down’, all the necessary derivatives required for implementing the nuclear-electronic orbital method are generated and are accessible using the standard techniques. This functional should not be used for electrons, only.
- K. R. Brorsen, P. E. Schneider, and S. Hammes-Schiffer., J. Chem. Phys. 149, 044110 (2018) (doi:
- LDA_C_EPC18_2 (id=331): epc18-2: electron-proton correlation 2018 for proton affinities
- K. R. Brorsen, P. E. Schneider, and S. Hammes-Schiffer., J. Chem. Phys. 149, 044110 (2018) (doi:
10.1063/1.5037945) - This is an electron-proton correlation functional, implemented in Libxc using a trick: feeding in the total electronic density as ‘spin-up’ and the protonic density as ‘spin-down’, all the necessary derivatives required for implementing the nuclear-electronic orbital method are generated and are accessible using the standard techniques. This functional should not be used for electrons, only.
- K. R. Brorsen, P. E. Schneider, and S. Hammes-Schiffer., J. Chem. Phys. 149, 044110 (2018) (doi:
- LDA_C_GK72 (id=578): Gordon and Kim 1972
- R. G. Gordon and Y. S. Kim., J. Chem. Phys. 56, 3122-3133 (1972) (doi:
10.1063/1.1677649)
- R. G. Gordon and Y. S. Kim., J. Chem. Phys. 56, 3122-3133 (1972) (doi:
- LDA_C_GL (id=5): Gunnarson & Lundqvist
- O. Gunnarsson and B. I. Lundqvist., Phys. Rev. B 13, 4274 (1976) (doi:
10.1103/PhysRevB.13.4274)
- O. Gunnarsson and B. I. Lundqvist., Phys. Rev. B 13, 4274 (1976) (doi:
- LDA_C_GOMBAS (id=24): Gombas
- P. Gombás., Fortschr. Phys. 13, 137-156 (1965) (doi:
10.1002/prop.19650130402)
- P. Gombás., Fortschr. Phys. 13, 137-156 (1965) (doi:
- LDA_C_HL (id=4): Hedin & Lundqvist
- L. Hedin and B. I. Lundqvist., J. Phys. C: Solid State Phys. 4, 2064 (1971) (doi:
10.1088/0022-3719/4/14/022)
- L. Hedin and B. I. Lundqvist., J. Phys. C: Solid State Phys. 4, 2064 (1971) (doi:
- LDA_C_KARASIEV (id=579): Karasiev reparameterization of Chachiyo
- V. V. Karasiev., J. Chem. Phys. 145, 157101 (2016) (doi:
10.1063/1.4964758)
- V. V. Karasiev., J. Chem. Phys. 145, 157101 (2016) (doi:
- LDA_C_KARASIEV_MOD (id=308): Karasiev reparameterization of Chachiyo
- T. Chachiyo and H. Chachiyo., Comput. Theor. Chem. 1172, 112669 (2020) (doi:
10.1016/j.comptc.2019.112669) - V. V. Karasiev., J. Chem. Phys. 145, 157101 (2016) (doi:
10.1063/1.4964758)
- T. Chachiyo and H. Chachiyo., Comput. Theor. Chem. 1172, 112669 (2020) (doi:
- LDA_C_LP96 (id=289): Liu-Parr correlation
- S. Liu and R. G. Parr., Phys. Rev. A 53, 2211–2219 (1996) (doi:
10.1103/PhysRevA.53.2211) - S. Liu and R.G Parr., J. Mol. Struct.: THEOCHEM 501–502, 29 - 34 (2000) (doi:
10.1016/S0166-1280(99)00410-8)
- S. Liu and R. G. Parr., Phys. Rev. A 53, 2211–2219 (1996) (doi:
- LDA_C_MCWEENY (id=551): McWeeny 76
- R. McWeeny. Present status of the correlation problem. In B. Pullman and R. Parr, editors, The New World of Quantum Chemistry, 3–31. Boston, 1976. Reidel. doi:10.1007/978-94-010-1523-3_1. (doi:
10.1007/978-94-010-1523-3_1) - G. B. Jr. and S. M. Rothstein., J. Chem. Phys. 69, 1177-1183 (1978) (doi:
10.1063/1.436705)
- R. McWeeny. Present status of the correlation problem. In B. Pullman and R. Parr, editors, The New World of Quantum Chemistry, 3–31. Boston, 1976. Reidel. doi:10.1007/978-94-010-1523-3_1. (doi:
- LDA_C_ML1 (id=22): Modified LSD (version 1) of Proynov and Salahub
- E. I. Proynov and D. R. Salahub., Phys. Rev. B 49, 7874 (1994) (doi:
10.1103/PhysRevB.49.7874) - E. I. Proynov and D. R. Salahub., Phys. Rev. B 57, 12616–12616 (1998) (doi:
10.1103/PhysRevB.57.12616)
- E. I. Proynov and D. R. Salahub., Phys. Rev. B 49, 7874 (1994) (doi:
- LDA_C_ML2 (id=23): Modified LSD (version 2) of Proynov and Salahub
- E. I. Proynov and D. R. Salahub., Phys. Rev. B 49, 7874 (1994) (doi:
10.1103/PhysRevB.49.7874) - E. I. Proynov and D. R. Salahub., Phys. Rev. B 57, 12616–12616 (1998) (doi:
10.1103/PhysRevB.57.12616)
- E. I. Proynov and D. R. Salahub., Phys. Rev. B 49, 7874 (1994) (doi:
- LDA_C_OB_PW (id=14): Ortiz & Ballone (PW parametrization)
- G. Ortiz and P. Ballone., Phys. Rev. B 50, 1391 (1994) (doi:
10.1103/PhysRevB.50.1391) - G. Ortiz and P. Ballone., Phys. Rev. B 56, 9970 (1997) (doi:
10.1103/PhysRevB.56.9970) - J. P. Perdew and Y. Wang., Phys. Rev. B 45, 13244 (1992) (doi:
10.1103/PhysRevB.45.13244) - Added extra digits to some constants as in the PBE routine (http://dft.rutgers.edu/pubs/PBE.asc).
- G. Ortiz and P. Ballone., Phys. Rev. B 50, 1391 (1994) (doi:
- LDA_C_OB_PZ (id=11): Ortiz & Ballone (PZ parametrization)
- G. Ortiz and P. Ballone., Phys. Rev. B 50, 1391 (1994) (doi:
10.1103/PhysRevB.50.1391) - G. Ortiz and P. Ballone., Phys. Rev. B 56, 9970 (1997) (doi:
10.1103/PhysRevB.56.9970)
- G. Ortiz and P. Ballone., Phys. Rev. B 50, 1391 (1994) (doi:
- LDA_C_OW (id=574): Optimized Wigner
- P. A. Stewart and P. M. W. Gill., J. Chem. Soc., Faraday Trans. 91, 4337-4341 (1995) (doi:
10.1039/FT9959104337)
- P. A. Stewart and P. M. W. Gill., J. Chem. Soc., Faraday Trans. 91, 4337-4341 (1995) (doi:
- LDA_C_OW_LYP (id=573): Wigner with corresponding LYP parameters
- P. A. Stewart and P. M. W. Gill., J. Chem. Soc., Faraday Trans. 91, 4337-4341 (1995) (doi:
10.1039/FT9959104337)
- P. A. Stewart and P. M. W. Gill., J. Chem. Soc., Faraday Trans. 91, 4337-4341 (1995) (doi:
- LDA_C_PK09 (id=554): Proynov and Kong 2009
- E. Proynov and J. Kong., Phys. Rev. A 79, 014103 (2009) (doi:
10.1103/PhysRevA.79.014103) - E. Proynov and J. Kong., Phys. Rev. A 95, 059904 (2017) (doi:
10.1103/PhysRevA.95.059904)
- E. Proynov and J. Kong., Phys. Rev. A 79, 014103 (2009) (doi:
- LDA_C_PMGB06 (id=590): Long-range LDA correlation functional
- S. Paziani, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet., Phys. Rev. B 73, 155111 (2006) (doi:
10.1103/PhysRevB.73.155111)
- S. Paziani, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet., Phys. Rev. B 73, 155111 (2006) (doi:
- LDA_C_PW (id=12): Perdew & Wang
- J. P. Perdew and Y. Wang., Phys. Rev. B 45, 13244 (1992) (doi:
10.1103/PhysRevB.45.13244)
- J. P. Perdew and Y. Wang., Phys. Rev. B 45, 13244 (1992) (doi:
- LDA_C_PW_ERF (id=654): Short ranged correlation LDA (erfc)
- S. Paziani, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet., Phys. Rev. B 73, 155111 (2006) (doi:
10.1103/PhysRevB.73.155111)
- S. Paziani, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet., Phys. Rev. B 73, 155111 (2006) (doi:
- LDA_C_PW_MOD (id=13): Perdew & Wang (modified)
- J. P. Perdew and Y. Wang., Phys. Rev. B 45, 13244 (1992) (doi:
10.1103/PhysRevB.45.13244) - Added extra digits to some constants as in the PBE routine (http://dft.rutgers.edu/pubs/PBE.asc).
- J. P. Perdew and Y. Wang., Phys. Rev. B 45, 13244 (1992) (doi:
- LDA_C_PW_RPA (id=25): Perdew & Wang (fit to the RPA energy)
- J. P. Perdew and Y. Wang., Phys. Rev. B 45, 13244 (1992) (doi:
10.1103/PhysRevB.45.13244)
- J. P. Perdew and Y. Wang., Phys. Rev. B 45, 13244 (1992) (doi:
- LDA_C_PZ (id=9): Perdew & Zunger
- J. P. Perdew and A. Zunger., Phys. Rev. B 23, 5048 (1981) (doi:
10.1103/PhysRevB.23.5048)
- J. P. Perdew and A. Zunger., Phys. Rev. B 23, 5048 (1981) (doi:
- LDA_C_PZ_MOD (id=10): Perdew & Zunger (Modified)
- J. P. Perdew and A. Zunger., Phys. Rev. B 23, 5048 (1981) (doi:
10.1103/PhysRevB.23.5048)
- J. P. Perdew and A. Zunger., Phys. Rev. B 23, 5048 (1981) (doi:
- LDA_C_RC04 (id=27): Ragot-Cortona
- S. Ragot and P. Cortona., J. Chem. Phys. 121, 7671 (2004) (doi:
10.1063/1.1792153)
- S. Ragot and P. Cortona., J. Chem. Phys. 121, 7671 (2004) (doi:
- LDA_C_RPA (id=3): Random Phase Approximation (RPA)
- M. Gell-Mann and K. A. Brueckner., Phys. Rev. 106, 364 (1957) (doi:
10.1103/PhysRev.106.364) - W. J. Carr and A. A. Maradudin., Phys. Rev. 133, A371–A374 (1964) (doi:
10.1103/PhysRev.133.A371)
- M. Gell-Mann and K. A. Brueckner., Phys. Rev. 106, 364 (1957) (doi:
- LDA_C_RPW92 (id=684): Ruggeri, Rios, and Alavi restricted fit
- M. Ruggeri, P. L. Ríos, and A. Alavi., Phys. Rev. B 98, 161105 (2018) (doi:
10.1103/PhysRevB.98.161105)
- M. Ruggeri, P. L. Ríos, and A. Alavi., Phys. Rev. B 98, 161105 (2018) (doi:
- LDA_C_UPW92 (id=683): Ruggeri, Rios, and Alavi unrestricted fit
- M. Ruggeri, P. L. Ríos, and A. Alavi., Phys. Rev. B 98, 161105 (2018) (doi:
10.1103/PhysRevB.98.161105)
- M. Ruggeri, P. L. Ríos, and A. Alavi., Phys. Rev. B 98, 161105 (2018) (doi:
- LDA_C_VBH (id=17): von Barth & Hedin
- U. von Barth and L. Hedin., J. Phys. C: Solid State Phys. 5, 1629 (1972) (doi:
10.1088/0022-3719/5/13/012)
- U. von Barth and L. Hedin., J. Phys. C: Solid State Phys. 5, 1629 (1972) (doi:
- LDA_C_VWN (id=7): Vosko, Wilk & Nusair (VWN5)
- S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi:
10.1139/p80-159)
- S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi:
- LDA_C_VWN_1 (id=28): Vosko, Wilk & Nusair (VWN1)
- S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi:
10.1139/p80-159)
- S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi:
- LDA_C_VWN_2 (id=29): Vosko, Wilk & Nusair (VWN2)
- S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi:
10.1139/p80-159)
- S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi:
- LDA_C_VWN_3 (id=30): Vosko, Wilk & Nusair (VWN3)
- S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi:
10.1139/p80-159)
- S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi:
- LDA_C_VWN_4 (id=31): Vosko, Wilk & Nusair (VWN4)
- S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi:
10.1139/p80-159)
- S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi:
- LDA_C_VWN_RPA (id=8): Vosko, Wilk & Nusair (VWN5_RPA)
- S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi:
10.1139/p80-159)
- S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (doi:
- LDA_C_W20 (id=317): Xie, Wu, and Zhao interpolation ansatz without fitting parameters
- Q.-X. Xie, J. Wu, and Y. Zhao., Phys. Rev. B 103, 045130 (2021) (doi:
10.1103/PhysRevB.103.045130)
- Q.-X. Xie, J. Wu, and Y. Zhao., Phys. Rev. B 103, 045130 (2021) (doi:
- LDA_C_WIGNER (id=2): Wigner
- E. Wigner., Trans. Faraday Soc. 34, 678 (1938) (doi:
10.1039/TF9383400678) - P. A. Stewart and P. M. W. Gill., J. Chem. Soc., Faraday Trans. 91, 4337-4341 (1995) (doi:
10.1039/FT9959104337)
- E. Wigner., Trans. Faraday Soc. 34, 678 (1938) (doi:
- LDA_C_XALPHA (id=6): Slater’s Xalpha
- J. C. Slater., Phys. Rev. 81, 385 (1951) (doi:
10.1103/PhysRev.81.385)
- J. C. Slater., Phys. Rev. 81, 385 (1951) (doi:
LDA exchange-correlation
- LDA_XC_1D_EHWLRG_1 (id=536): LDA constructed from slab-like systems of 1 electron
- M. T. Entwistle, M. J. P. Hodgson, J. Wetherell, B. Longstaff, J. D. Ramsden, and R. W. Godby., Phys. Rev. B 94, 205134 (2016) (doi:
10.1103/PhysRevB.94.205134)
- M. T. Entwistle, M. J. P. Hodgson, J. Wetherell, B. Longstaff, J. D. Ramsden, and R. W. Godby., Phys. Rev. B 94, 205134 (2016) (doi:
- LDA_XC_1D_EHWLRG_2 (id=537): LDA constructed from slab-like systems of 2 electrons
- M. T. Entwistle, M. J. P. Hodgson, J. Wetherell, B. Longstaff, J. D. Ramsden, and R. W. Godby., Phys. Rev. B 94, 205134 (2016) (doi:
10.1103/PhysRevB.94.205134)
- M. T. Entwistle, M. J. P. Hodgson, J. Wetherell, B. Longstaff, J. D. Ramsden, and R. W. Godby., Phys. Rev. B 94, 205134 (2016) (doi:
- LDA_XC_1D_EHWLRG_3 (id=538): LDA constructed from slab-like systems of 3 electrons
- M. T. Entwistle, M. J. P. Hodgson, J. Wetherell, B. Longstaff, J. D. Ramsden, and R. W. Godby., Phys. Rev. B 94, 205134 (2016) (doi:
10.1103/PhysRevB.94.205134)
- M. T. Entwistle, M. J. P. Hodgson, J. Wetherell, B. Longstaff, J. D. Ramsden, and R. W. Godby., Phys. Rev. B 94, 205134 (2016) (doi:
- LDA_XC_CORRKSDT (id=318): Corrected KSDT by Karasiev, Dufty and Trickey
- V. V. Karasiev, J. W. Dufty, and S. B. Trickey., Phys. Rev. Lett. 120, 076401 (2018) (doi:
10.1103/PhysRevLett.120.076401) - V. V. Karasiev, T. Sjostrom, J. Dufty, and S. B. Trickey., Phys. Rev. Lett. 112, 076403 (2014) (doi:
10.1103/PhysRevLett.112.076403) - Karasiev has stated that the functional would need reparameterisation for spin-polarized functionals, so it should in principle be only used for spin-unpolarized calculations; see discussion in https://gitlab.com/libxc/libxc/-/merge_requests/465.
- V. V. Karasiev, J. W. Dufty, and S. B. Trickey., Phys. Rev. Lett. 120, 076401 (2018) (doi:
- LDA_XC_GDSMFB (id=577): Groth, Dornheim, Sjostrom, Malone, Foulkes, Bonitz
- S. Groth, T. Dornheim, T. Sjostrom, F. D. Malone, W. M. C. Foulkes, and M. Bonitz., Phys. Rev. Lett. 119, 135001 (2017) (doi:
10.1103/PhysRevLett.119.135001)
- S. Groth, T. Dornheim, T. Sjostrom, F. D. Malone, W. M. C. Foulkes, and M. Bonitz., Phys. Rev. Lett. 119, 135001 (2017) (doi:
- LDA_XC_KSDT (id=259): Karasiev, Sjostrom, Dufty & Trickey
- V. V. Karasiev, T. Sjostrom, J. Dufty, and S. B. Trickey., Phys. Rev. Lett. 112, 076403 (2014) (doi:
10.1103/PhysRevLett.112.076403)
- V. V. Karasiev, T. Sjostrom, J. Dufty, and S. B. Trickey., Phys. Rev. Lett. 112, 076403 (2014) (doi:
- LDA_XC_LP_A (id=547): Lee-Parr reparametrization A
- C. Lee and R. G. Parr., Phys. Rev. A 42, 193–200 (1990) (doi:
10.1103/PhysRevA.42.193)
- C. Lee and R. G. Parr., Phys. Rev. A 42, 193–200 (1990) (doi:
- LDA_XC_LP_B (id=548): Lee-Parr reparametrization B
- C. Lee and R. G. Parr., Phys. Rev. A 42, 193–200 (1990) (doi:
10.1103/PhysRevA.42.193)
- C. Lee and R. G. Parr., Phys. Rev. A 42, 193–200 (1990) (doi:
- LDA_XC_TETER93 (id=20): Teter 93
- S. Goedecker, M. Teter, and J. Hutter., Phys. Rev. B 54, 1703 (1996) (doi:
10.1103/PhysRevB.54.1703)
- S. Goedecker, M. Teter, and J. Hutter., Phys. Rev. B 54, 1703 (1996) (doi:
- LDA_XC_TIH (id=599): Neural network LDA from Tozer et al
- D. J. Tozer, V. E. Ingamells, and N. C. Handy., J. Chem. Phys. 105, 9200-9213 (1996) (doi:
10.1063/1.472753)
- D. J. Tozer, V. E. Ingamells, and N. C. Handy., J. Chem. Phys. 105, 9200-9213 (1996) (doi:
- LDA_XC_ZLP (id=43): Zhao, Levy & Parr, Eq. (20)
- Q. Zhao, M. Levy, and R. G. Parr., Phys. Rev. A 47, 918–922 (1993) (doi:
10.1103/PhysRevA.47.918)
- Q. Zhao, M. Levy, and R. G. Parr., Phys. Rev. A 47, 918–922 (1993) (doi:
LDA kinetic
- LDA_K_LP (id=51): Lee and Parr Gaussian ansatz for the kinetic energy
- C. Lee and R. G. Parr., Phys. Rev. A 35, 2377 (1987) (doi:
10.1103/PhysRevA.35.2377)
- C. Lee and R. G. Parr., Phys. Rev. A 35, 2377 (1987) (doi:
- LDA_K_LP96 (id=580): Liu-Parr kinetic
- S. Liu and R. G. Parr., Phys. Rev. A 53, 2211–2219 (1996) (doi:
10.1103/PhysRevA.53.2211) - S. Liu and R.G Parr., J. Mol. Struct.: THEOCHEM 501–502, 29 - 34 (2000) (doi:
10.1016/S0166-1280(99)00410-8)
- S. Liu and R. G. Parr., Phys. Rev. A 53, 2211–2219 (1996) (doi:
- LDA_K_TF (id=50): Thomas-Fermi kinetic energy
- L. H. Thomas., Math. Proc. Cambridge Philos. Soc. 23, 542 (1927) (doi:
10.1017/S0305004100011683) - E. Fermi., Rendiconti dell’Accademia Nazionale dei Lincei 6, 602 (1927)
- L. H. Thomas., Math. Proc. Cambridge Philos. Soc. 23, 542 (1927) (doi:
- LDA_K_ZLP (id=550): Wigner including kinetic energy contribution
- P. Fuentealba and O. Reyes., Chem. Phys. Lett. 232, 31 (1995) (doi:
10.1016/0009-2614(94)01321-L) - Q. Zhao, M. Levy, and R. G. Parr., Phys. Rev. A 47, 918–922 (1993) (doi:
10.1103/PhysRevA.47.918)
- P. Fuentealba and O. Reyes., Chem. Phys. Lett. 232, 31 (1995) (doi:
hybrid LDA functionals
hybrid LDA exchange
- HYB_LDA_X_ERF (id=653): Long-range corrected functional based on short-range LDA exchange (erfc)
- P. M. W. Gill, R. D. Adamson, and J. A. Pople., Mol. Phys. 88, 1005-1009 (1996) (doi:
10.1080/00268979609484488) - J. Toulouse, A. Savin, and H.-J. Flad., Int. J. Quantum Chem. 100, 1047–1056 (2004) (doi:
10.1002/qua.20259) - Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao., J. Chem. Phys. 120, 8425-8433 (2004) (doi:
10.1063/1.1688752)
- P. M. W. Gill, R. D. Adamson, and J. A. Pople., Mol. Phys. 88, 1005-1009 (1996) (doi:
hybrid LDA exchange-correlation
- HYB_LDA_XC_BN05 (id=588): Baer and Neuhauser, gamma=1
- R. Baer and D. Neuhauser., Phys. Rev. Lett. 94, 043002 (2005) (doi:
10.1103/PhysRevLett.94.043002)
- R. Baer and D. Neuhauser., Phys. Rev. Lett. 94, 043002 (2005) (doi:
- HYB_LDA_XC_CAM_LDA0 (id=178): CAM version of LDA0
- M. A. Mosquera, C. H. Borca, M. A. Ratner, and G. C. Schatz., J. Phys. Chem. A 120, 1605-1612 (2016) (doi:
10.1021/acs.jpca.5b10864)
- M. A. Mosquera, C. H. Borca, M. A. Ratner, and G. C. Schatz., J. Phys. Chem. A 120, 1605-1612 (2016) (doi:
- HYB_LDA_XC_LDA0 (id=177): LDA hybrid exchange (LDA0)
- P. Rinke, A. Schleife, E. Kioupakis, A. Janotti, C. Rödl, F. Bechstedt, M. Scheffler, and C. G. Van de Walle., Phys. Rev. Lett. 108, 126404 (2012) (doi:
10.1103/PhysRevLett.108.126404)
- P. Rinke, A. Schleife, E. Kioupakis, A. Janotti, C. Rödl, F. Bechstedt, M. Scheffler, and C. G. Van de Walle., Phys. Rev. Lett. 108, 126404 (2012) (doi:
GGA functionals
GGA exchange
- GGA_X_2D_B86 (id=128): Becke 86 in 2D
- GGA_X_2D_B86_MGC (id=124): Becke 86 with modified gradient correction for 2D
- S. Pittalis, E. Räsänen, J. G. Vilhena, and M. A. L. Marques., Phys. Rev. A 79, 012503 (2009) (doi:
10.1103/PhysRevA.79.012503)
- S. Pittalis, E. Räsänen, J. G. Vilhena, and M. A. L. Marques., Phys. Rev. A 79, 012503 (2009) (doi:
- GGA_X_2D_B88 (id=127): Becke 88 in 2D
- GGA_X_2D_PBE (id=129): Perdew, Burke & Ernzerhof in 2D
- GGA_X_AIRY (id=192): Constantin et al based on the Airy gas
- L. A. Constantin, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. B 80, 035125 (2009) (doi:
10.1103/PhysRevB.80.035125)
- L. A. Constantin, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. B 80, 035125 (2009) (doi:
- GGA_X_AK13 (id=56): Armiento & Kuemmel 2013
- R. Armiento and S. Kümmel., Phys. Rev. Lett. 111, 036402 (2013) (doi:
10.1103/PhysRevLett.111.036402)
- R. Armiento and S. Kümmel., Phys. Rev. Lett. 111, 036402 (2013) (doi:
- GGA_X_AM05 (id=120): Armiento & Mattsson 05
- R. Armiento and A. E. Mattsson., Phys. Rev. B 72, 085108 (2005) (doi:
10.1103/PhysRevB.72.085108) - A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson., J. Chem. Phys. 128, 084714 (2008) (doi:
10.1063/1.2835596)
- R. Armiento and A. E. Mattsson., Phys. Rev. B 72, 085108 (2005) (doi:
- GGA_X_APBE (id=184): mu fixed from the semiclassical neutral atom
- L. A. Constantin, E. Fabiano, S. Laricchia, and F. Della Sala., Phys. Rev. Lett. 106, 186406 (2011) (doi:
10.1103/PhysRevLett.106.186406)
- L. A. Constantin, E. Fabiano, S. Laricchia, and F. Della Sala., Phys. Rev. Lett. 106, 186406 (2011) (doi:
- GGA_X_B86 (id=103): Becke 86
- A. D. Becke., J. Chem. Phys. 84, 4524 (1986) (doi:
10.1063/1.450025)
- A. D. Becke., J. Chem. Phys. 84, 4524 (1986) (doi:
- GGA_X_B86_MGC (id=105): Becke 86 with modified gradient correction
- A. D. Becke., J. Chem. Phys. 84, 4524 (1986) (doi:
10.1063/1.450025) - A. D. Becke., J. Chem. Phys. 85, 7184 (1986) (doi:
10.1063/1.451353)
- A. D. Becke., J. Chem. Phys. 84, 4524 (1986) (doi:
- GGA_X_B86_R (id=41): Revised Becke 86 with modified gradient correction
- I. Hamada., Phys. Rev. B 89, 121103 (2014) (doi:
10.1103/PhysRevB.89.121103) - A. D. Becke., J. Chem. Phys. 84, 4524 (1986) (doi:
10.1063/1.450025) - A. D. Becke., J. Chem. Phys. 85, 7184 (1986) (doi:
10.1063/1.451353)
- I. Hamada., Phys. Rev. B 89, 121103 (2014) (doi:
- GGA_X_B88 (id=106): Becke 88
- A. D. Becke., Phys. Rev. A 38, 3098 (1988) (doi:
10.1103/PhysRevA.38.3098)
- A. D. Becke., Phys. Rev. A 38, 3098 (1988) (doi:
- GGA_X_B88_6311G (id=179): Becke 88 reoptimized with the 6-311G** basis set
- J. M. Ugalde, C. Sarasola, and M. Aguado., J. Phys. B: At., Mol. Opt. Phys. 27, 423–427 (1994) (doi:
10.1088/0953-4075/27/3/009)
- J. M. Ugalde, C. Sarasola, and M. Aguado., J. Phys. B: At., Mol. Opt. Phys. 27, 423–427 (1994) (doi:
- GGA_X_B88M (id=570): Becke 88 reoptimized to be used with tau1
- E. Proynov, H. Chermette, and D. R. Salahub., J. Chem. Phys. 113, 10013-10027 (2000) (doi:
10.1063/1.1321309)
- E. Proynov, H. Chermette, and D. R. Salahub., J. Chem. Phys. 113, 10013-10027 (2000) (doi:
- GGA_X_BAYESIAN (id=125): Bayesian best fit for the enhancement factor
- J. J. Mortensen, K. Kaasbjerg, S. L. Frederiksen, J. K. Nørskov, J. P. Sethna, and K. W. Jacobsen., Phys. Rev. Lett. 95, 216401 (2005) (doi:
10.1103/PhysRevLett.95.216401)
- J. J. Mortensen, K. Kaasbjerg, S. L. Frederiksen, J. K. Nørskov, J. P. Sethna, and K. W. Jacobsen., Phys. Rev. Lett. 95, 216401 (2005) (doi:
- GGA_X_BCGP (id=38): Burke, Cancio, Gould, and Pittalis
- K. Burke, A. Cancio, T. Gould, and S. Pittalis., ArXiv e-prints (2014)
- GGA_X_BEEFVDW (id=285): BEEF-vdW exchange
- GGA_X_BKL1 (id=338): Type-I band gap functional by Bhattacharjee, Koshi and Lee
- S. Bhattacharjee, N. A. Koshi, and S.-C. Lee. Customizing pbe exchange-correlation functionals: a comprehensive approach for band gap prediction in diverse semiconductors. 2024. URL: https://arxiv.org/abs/2311.11702, arXiv:2311.11702.
- GGA_X_BKL2 (id=339): Type-II band gap functional by Bhattacharjee, Koshi and Lee
- S. Bhattacharjee, N. A. Koshi, and S.-C. Lee. Customizing pbe exchange-correlation functionals: a comprehensive approach for band gap prediction in diverse semiconductors. 2024. URL: https://arxiv.org/abs/2311.11702, arXiv:2311.11702.
- GGA_X_BPCCAC (id=98): BPCCAC (GRAC for the energy)
- E. Brémond, D. Pilard, I. Ciofini, H. Chermette, C. Adamo, and P. Cortona., Theor. Chem. Acc. 131, 1184 (2012) (doi:
10.1007/s00214-012-1184-0)
- E. Brémond, D. Pilard, I. Ciofini, H. Chermette, C. Adamo, and P. Cortona., Theor. Chem. Acc. 131, 1184 (2012) (doi:
- GGA_X_C09X (id=158): C09x to be used with the VdW of Rutgers-Chalmers
- V. R. Cooper., Phys. Rev. B 81, 161104 (2010) (doi:
10.1103/PhysRevB.81.161104)
- V. R. Cooper., Phys. Rev. B 81, 161104 (2010) (doi:
- GGA_X_CAP (id=270): Correct Asymptotic Potential
- J. Carmona-Espíndola, J. L. Gázquez, A. Vela, and S. B. Trickey., J. Chem. Phys. 142, 054105 (2015) (doi:
10.1063/1.4906606)
- J. Carmona-Espíndola, J. L. Gázquez, A. Vela, and S. B. Trickey., J. Chem. Phys. 142, 054105 (2015) (doi:
- GGA_X_CHACHIYO (id=298): Chachiyo exchange
- T. Chachiyo and H. Chachiyo., Molecules 25, 3485 (2020) (doi:
10.3390/molecules25153485)
- T. Chachiyo and H. Chachiyo., Molecules 25, 3485 (2020) (doi:
- GGA_X_DK87_R1 (id=111): dePristo & Kress 87 version R1
- A. E. DePristo and J. D. Kress., J. Chem. Phys. 86, 1425 (1987) (doi:
10.1063/1.452230)
- A. E. DePristo and J. D. Kress., J. Chem. Phys. 86, 1425 (1987) (doi:
- GGA_X_DK87_R2 (id=112): dePristo & Kress 87 version R2
- A. E. DePristo and J. D. Kress., J. Chem. Phys. 86, 1425 (1987) (doi:
10.1063/1.452230)
- A. E. DePristo and J. D. Kress., J. Chem. Phys. 86, 1425 (1987) (doi:
- GGA_X_EB88 (id=271): Non-empirical (excogitated) B88 functional of Becke and Elliott
- P. Elliott and K. Burke., Can. J. Chem. 87, 1485-1491 (2009) (doi:
10.1139/V09-095)
- P. Elliott and K. Burke., Can. J. Chem. 87, 1485-1491 (2009) (doi:
- GGA_X_ECMV92 (id=215): Engel, Chevary, Macdonald and Vosko
- GGA_X_EV93 (id=35): Engel and Vosko
- E. Engel and S. H. Vosko., Phys. Rev. B 47, 13164–13174 (1993) (doi:
10.1103/PhysRevB.47.13164)
- E. Engel and S. H. Vosko., Phys. Rev. B 47, 13164–13174 (1993) (doi:
- GGA_X_FD_LB94 (id=604): Functional derivative recovered from the stray LB94 potential
- A. P. Gaiduk and V. N. Staroverov., Phys. Rev. A 83, 012509 (2011) (doi:
10.1103/PhysRevA.83.012509)
- A. P. Gaiduk and V. N. Staroverov., Phys. Rev. A 83, 012509 (2011) (doi:
- GGA_X_FD_REVLB94 (id=605): Revised FD_LB94
- A. P. Gaiduk and V. N. Staroverov., Phys. Rev. A 83, 012509 (2011) (doi:
10.1103/PhysRevA.83.012509)
- A. P. Gaiduk and V. N. Staroverov., Phys. Rev. A 83, 012509 (2011) (doi:
- GGA_X_FT97_A (id=114): Filatov & Thiel 97 (version A)
- M. Filatov and W. Thiel., Mol. Phys. 91, 847 (1997) (doi:
10.1080/002689797170950)
- M. Filatov and W. Thiel., Mol. Phys. 91, 847 (1997) (doi:
- GGA_X_FT97_B (id=115): Filatov & Thiel 97 (version B)
- M. Filatov and W. Thiel., Mol. Phys. 91, 847 (1997) (doi:
10.1080/002689797170950)
- M. Filatov and W. Thiel., Mol. Phys. 91, 847 (1997) (doi:
- GGA_X_G96 (id=107): Gill 96
- P. M. W. Gill., Mol. Phys. 89, 433 (1996) (doi:
10.1080/002689796173813)
- P. M. W. Gill., Mol. Phys. 89, 433 (1996) (doi:
- GGA_X_GAM (id=32): Minnesota GAM exhange functional
- H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar., Phys. Chem. Chem. Phys. 17, 12146-12160 (2015) (doi:
10.1039/C5CP01425E)
- H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar., Phys. Chem. Chem. Phys. 17, 12146-12160 (2015) (doi:
- GGA_X_GG99 (id=535): Gilbert and Gill 1999
- A. T.B. Gilbert and P. M.W. Gill., Chem. Phys. Lett. 312, 511 - 521 (1999) (doi:
10.1016/S0009-2614(99)00836-2)
- A. T.B. Gilbert and P. M.W. Gill., Chem. Phys. Lett. 312, 511 - 521 (1999) (doi:
- GGA_X_HCTH_A (id=34): HCTH-A
- F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy., J. Chem. Phys. 109, 6264 (1998) (doi:
10.1063/1.477267)
- F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy., J. Chem. Phys. 109, 6264 (1998) (doi:
- GGA_X_HJS_B88 (id=527): HJS screened exchange B88 version
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797)
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
- GGA_X_HJS_B88_V2 (id=46): HJS screened exchange B88 corrected version
- E. Weintraub, T. M. Henderson, and G. E. Scuseria., J. Chem. Theory Comput. 5, 754-762 (2009) (doi:
10.1021/ct800530u)
- E. Weintraub, T. M. Henderson, and G. E. Scuseria., J. Chem. Theory Comput. 5, 754-762 (2009) (doi:
- GGA_X_HJS_B97X (id=528): HJS screened exchange B97x version
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797)
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
- GGA_X_HJS_PBE (id=525): HJS screened exchange PBE version
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797)
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
- GGA_X_HJS_PBE_SOL (id=526): HJS screened exchange PBE_SOL version
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797)
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
- GGA_X_HTBS (id=191): Haas, Tran, Blaha, and Schwarz
- P. Haas, F. Tran, P. Blaha, and K. Schwarz., Phys. Rev. B 83, 205117 (2011) (doi:
10.1103/PhysRevB.83.205117)
- P. Haas, F. Tran, P. Blaha, and K. Schwarz., Phys. Rev. B 83, 205117 (2011) (doi:
- GGA_X_ITYH (id=529): Short-range recipe for B88 functional - erf
- H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao., J. Chem. Phys. 115, 3540 (2001) (doi:
10.1063/1.1383587)
- H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao., J. Chem. Phys. 115, 3540 (2001) (doi:
- GGA_X_ITYH_OPTX (id=622): Short-range recipe for OPTX functional
- N. C. Handy and A. J. Cohen., Mol. Phys. 99, 403 (2001) (doi:
10.1080/00268970010018431) - H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao., J. Chem. Phys. 115, 3540 (2001) (doi:
10.1063/1.1383587)
- N. C. Handy and A. J. Cohen., Mol. Phys. 99, 403 (2001) (doi:
- GGA_X_ITYH_PBE (id=623): Short-range recipe for PBE functional
- J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi:
10.1103/PhysRevLett.77.3865) - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi:
10.1103/PhysRevLett.78.1396) - H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao., J. Chem. Phys. 115, 3540 (2001) (doi:
10.1063/1.1383587)
- J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi:
- GGA_X_KGG99 (id=544): Gilbert and Gill 1999 (mixed)
- A. T.B. Gilbert and P. M.W. Gill., Chem. Phys. Lett. 312, 511 - 521 (1999) (doi:
10.1016/S0009-2614(99)00836-2)
- A. T.B. Gilbert and P. M.W. Gill., Chem. Phys. Lett. 312, 511 - 521 (1999) (doi:
- GGA_X_KT1 (id=145): Exchange part of Keal and Tozer version 1
- T. W. Keal and D. J. Tozer., J. Chem. Phys. 119, 3015 (2003) (doi:
10.1063/1.1590634)
- T. W. Keal and D. J. Tozer., J. Chem. Phys. 119, 3015 (2003) (doi:
- GGA_X_LAG (id=193): Local Airy Gas
- L. Vitos, B. Johansson, J. Kollár, and H. L. Skriver., Phys. Rev. B 62, 10046 (2000) (doi:
10.1103/PhysRevB.62.10046)
- L. Vitos, B. Johansson, J. Kollár, and H. L. Skriver., Phys. Rev. B 62, 10046 (2000) (doi:
- GGA_X_LAMBDA_CH_N (id=44): lambda_CH(N) version of PBE
- M. M. Odashima, K. Capelle, and S. B. Trickey., J. Chem. Theory Comput. 5, 798-807 (2009) (doi:
10.1021/ct8005634)
- M. M. Odashima, K. Capelle, and S. B. Trickey., J. Chem. Theory Comput. 5, 798-807 (2009) (doi:
- GGA_X_LAMBDA_LO_N (id=45): lambda_LO(N) version of PBE
- M. M. Odashima, K. Capelle, and S. B. Trickey., J. Chem. Theory Comput. 5, 798-807 (2009) (doi:
10.1021/ct8005634)
- M. M. Odashima, K. Capelle, and S. B. Trickey., J. Chem. Theory Comput. 5, 798-807 (2009) (doi:
- GGA_X_LAMBDA_OC2_N (id=40): lambda_OC2(N) version of PBE
- M. M. Odashima, K. Capelle, and S. B. Trickey., J. Chem. Theory Comput. 5, 798-807 (2009) (doi:
10.1021/ct8005634)
- M. M. Odashima, K. Capelle, and S. B. Trickey., J. Chem. Theory Comput. 5, 798-807 (2009) (doi:
- GGA_X_LB (id=160): van Leeuwen & Baerends
- R. van Leeuwen and E. J. Baerends., Phys. Rev. A 49, 2421 (1994) (doi:
10.1103/PhysRevA.49.2421)
- R. van Leeuwen and E. J. Baerends., Phys. Rev. A 49, 2421 (1994) (doi:
- GGA_X_LBM (id=182): van Leeuwen & Baerends modified
- GGA_X_LG93 (id=113): Lacks & Gordon 93
- D. J. Lacks and R. G. Gordon., Phys. Rev. A 47, 4681 (1993) (doi:
10.1103/PhysRevA.47.4681)
- D. J. Lacks and R. G. Gordon., Phys. Rev. A 47, 4681 (1993) (doi:
- GGA_X_LSPBE (id=168): lsPBE, a PW91-like modification of PBE exchange
- J. C. Pacheco-Kato, J. M. del Campo, J. L. Gázquez, S.B. Trickey, and A. Vela., Chem. Phys. Lett. 651, 268-273 (2016) (doi:
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- J. C. Pacheco-Kato, J. M. del Campo, J. L. Gázquez, S.B. Trickey, and A. Vela., Chem. Phys. Lett. 651, 268-273 (2016) (doi:
- GGA_X_LSRPBE (id=169): lsRPBE, a PW91-like modification of RPBE
- J. C. Pacheco-Kato, J. M. del Campo, J. L. Gázquez, S.B. Trickey, and A. Vela., Chem. Phys. Lett. 651, 268-273 (2016) (doi:
10.1016/j.cplett.2016.03.028)
- J. C. Pacheco-Kato, J. M. del Campo, J. L. Gázquez, S.B. Trickey, and A. Vela., Chem. Phys. Lett. 651, 268-273 (2016) (doi:
- GGA_X_LV_RPW86 (id=58): Berland and Hyldgaard
- K. Berland and P. Hyldgaard., Phys. Rev. B 89, 035412 (2014) (doi:
10.1103/PhysRevB.89.035412)
- K. Berland and P. Hyldgaard., Phys. Rev. B 89, 035412 (2014) (doi:
- GGA_X_MB88 (id=149): Modified Becke 88 for proton transfer
- V. Tognetti and C. Adamo., J. Phys. Chem. A 113, 14415 (2009) (doi:
10.1021/jp903672e)
- V. Tognetti and C. Adamo., J. Phys. Chem. A 113, 14415 (2009) (doi:
- GGA_X_MPBE (id=122): Adamo & Barone modification to PBE
- C. Adamo and V. Barone., J. Chem. Phys. 116, 5933 (2002) (doi:
10.1063/1.1458927)
- C. Adamo and V. Barone., J. Chem. Phys. 116, 5933 (2002) (doi:
- GGA_X_MPW91 (id=119): mPW91 of Adamo & Barone
- C. Adamo and V. Barone., J. Chem. Phys. 108, 664 (1998) (doi:
10.1063/1.475428)
- C. Adamo and V. Barone., J. Chem. Phys. 108, 664 (1998) (doi:
- GGA_X_N12 (id=82): Minnesota N12 exchange functional
- R. Peverati and D. G. Truhlar., J. Chem. Theory Comput. 8, 2310 (2012) (doi:
10.1021/ct3002656)
- R. Peverati and D. G. Truhlar., J. Chem. Theory Comput. 8, 2310 (2012) (doi:
- GGA_X_NCAP (id=180): Nearly correct asymptotic potential
- J. Carmona-Espíndola, J. L. Gázquez, A. Vela, and S. B. Trickey., J. Chem. Theory Comput. 15, 303-310 (2019) (doi:
10.1021/acs.jctc.8b00998)
- J. Carmona-Espíndola, J. L. Gázquez, A. Vela, and S. B. Trickey., J. Chem. Theory Comput. 15, 303-310 (2019) (doi:
- GGA_X_NCAPR (id=324): Nearly correct asymptotic potential revised
- GGA_X_OL2 (id=183): Exchange form based on Ou-Yang and Levy v.2
- P. Fuentealba and O. Reyes., Chem. Phys. Lett. 232, 31 (1995) (doi:
10.1016/0009-2614(94)01321-L) - H. Ou-Yang and M. Levy., Int. J. Quantum Chem. 40, 379 (1991) (doi:
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- P. Fuentealba and O. Reyes., Chem. Phys. Lett. 232, 31 (1995) (doi:
- GGA_X_OPTB86B_VDW (id=171): Becke 86 reoptimized for use with vdW functional of Dion et al
- J. Klimeš, D. R. Bowler, and A. Michaelides., Phys. Rev. B 83, 195131 (2011) (doi:
10.1103/PhysRevB.83.195131)
- J. Klimeš, D. R. Bowler, and A. Michaelides., Phys. Rev. B 83, 195131 (2011) (doi:
- GGA_X_OPTB88_VDW (id=139): opt-Becke 88 for vdW
- J. Klimeš, D. R. Bowler, and A. Michaelides., J. Phys.: Condens. Matter 22, 022201 (2010) (doi:
10.1088/0953-8984/22/2/022201)
- J. Klimeš, D. R. Bowler, and A. Michaelides., J. Phys.: Condens. Matter 22, 022201 (2010) (doi:
- GGA_X_OPTPBE_VDW (id=141): Reparametrized PBE for vdW
- J. Klimeš, D. R. Bowler, and A. Michaelides., J. Phys.: Condens. Matter 22, 022201 (2010) (doi:
10.1088/0953-8984/22/2/022201)
- J. Klimeš, D. R. Bowler, and A. Michaelides., J. Phys.: Condens. Matter 22, 022201 (2010) (doi:
- GGA_X_OPTX (id=110): Handy & Cohen OPTX 01
- N. C. Handy and A. J. Cohen., Mol. Phys. 99, 403 (2001) (doi:
10.1080/00268970010018431)
- N. C. Handy and A. J. Cohen., Mol. Phys. 99, 403 (2001) (doi:
- GGA_X_PBE (id=101): Perdew, Burke & Ernzerhof
- J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi:
10.1103/PhysRevLett.77.3865) - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi:
10.1103/PhysRevLett.78.1396)
- J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi:
- GGA_X_PBE_ERF_GWS (id=655): Short ranged PBE exchange (erfc)
- E. Goll, H.-J. Werner, and H. Stoll., Phys. Chem. Chem. Phys. 7, 3917–3923 (2005) (doi:
10.1039/B509242F) - E. Goll, H.-J. Werner, H. Stoll, T. Leininger, P. Gori-Giorgi, and A. Savin., Chem. Phys. 329, 276–282 (2006) (doi:
10.1016/j.chemphys.2006.05.020)
- E. Goll, H.-J. Werner, and H. Stoll., Phys. Chem. Chem. Phys. 7, 3917–3923 (2005) (doi:
- GGA_X_PBE_GAUSSIAN (id=321): Perdew, Burke & Ernzerhof with parameter values used in Gaussian
- J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi:
10.1103/PhysRevLett.77.3865) - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi:
10.1103/PhysRevLett.78.1396) - Defined through Gaussian implementation.
- J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi:
- GGA_X_PBE_JSJR (id=126): Reparametrized PBE by Pedroza, Silva & Capelle
- L. S. Pedroza, A. J. R. da Silva, and K. Capelle., Phys. Rev. B 79, 201106 (2009) (doi:
10.1103/PhysRevB.79.201106)
- L. S. Pedroza, A. J. R. da Silva, and K. Capelle., Phys. Rev. B 79, 201106 (2009) (doi:
- GGA_X_PBE_MOD (id=320): Perdew, Burke & Ernzerhof with less precise value for beta
- J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi:
10.1103/PhysRevLett.77.3865) - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi:
10.1103/PhysRevLett.78.1396)
- J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi:
- GGA_X_PBE_MOL (id=49): Reparametrized PBE by del Campo, Gazquez, Trickey & Vela
- J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela., J. Chem. Phys. 136, 104108 (2012) (doi:
10.1063/1.3691197)
- J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela., J. Chem. Phys. 136, 104108 (2012) (doi:
- GGA_X_PBE_R (id=102): Revised PBE from Zhang & Yang
- Y. Zhang and W. Yang., Phys. Rev. Lett. 80, 890 (1998) (doi:
10.1103/PhysRevLett.80.890)
- Y. Zhang and W. Yang., Phys. Rev. Lett. 80, 890 (1998) (doi:
- GGA_X_PBE_SOL (id=116): Perdew, Burke & Ernzerhof SOL
- J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke., Phys. Rev. Lett. 100, 136406 (2008) (doi:
10.1103/PhysRevLett.100.136406)
- J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke., Phys. Rev. Lett. 100, 136406 (2008) (doi:
- GGA_X_PBE_TCA (id=59): PBE revised by Tognetti et al
- V. Tognetti, P. Cortona, and C. Adamo., Chem. Phys. Lett. 460, 536 (2008) (doi:
10.1016/j.cplett.2008.06.032)
- V. Tognetti, P. Cortona, and C. Adamo., Chem. Phys. Lett. 460, 536 (2008) (doi:
- GGA_X_PBEA (id=121): Madsen 07
- G. K. H. Madsen., Phys. Rev. B 75, 195108 (2007) (doi:
10.1103/PhysRevB.75.195108)
- G. K. H. Madsen., Phys. Rev. B 75, 195108 (2007) (doi:
- GGA_X_PBEFE (id=265): PBE for formation energies
- R. Sarmiento-Pérez, S. Botti, and M. A. L. Marques., J. Chem. Theory Comput. 11, 3844-3850 (2015) (doi:
10.1021/acs.jctc.5b00529)
- R. Sarmiento-Pérez, S. Botti, and M. A. L. Marques., J. Chem. Theory Comput. 11, 3844-3850 (2015) (doi:
- GGA_X_PBEINT (id=60): PBE for hybrid interfaces
- E. Fabiano, L. A. Constantin, and F. Della Sala., Phys. Rev. B 82, 113104 (2010) (doi:
10.1103/PhysRevB.82.113104)
- E. Fabiano, L. A. Constantin, and F. Della Sala., Phys. Rev. B 82, 113104 (2010) (doi:
- GGA_X_PBEK1_VDW (id=140): Reparametrized PBE for vdW
- J. Klimeš, D. R. Bowler, and A. Michaelides., J. Phys.: Condens. Matter 22, 022201 (2010) (doi:
10.1088/0953-8984/22/2/022201)
- J. Klimeš, D. R. Bowler, and A. Michaelides., J. Phys.: Condens. Matter 22, 022201 (2010) (doi:
- GGA_X_PBEPOW (id=539): PBE power
- Éric Brémond., J. Chem. Phys. 145, 244102 (2016) (doi:
10.1063/1.4972815)
- Éric Brémond., J. Chem. Phys. 145, 244102 (2016) (doi:
- GGA_X_PBETRANS (id=291): Gradient-regulated connection-based correction for the PBE exchange
- Éric Brémond, I. Ciofini, and C. Adamo., Mol. Phys. 114, 1059-1065 (2016) (doi:
10.1080/00268976.2015.1132788)
- Éric Brémond, I. Ciofini, and C. Adamo., Mol. Phys. 114, 1059-1065 (2016) (doi:
- GGA_X_PW86 (id=108): Perdew & Wang 86
- J. P. Perdew and W. Yue., Phys. Rev. B 33, 8800 (1986) (doi:
10.1103/PhysRevB.33.8800)
- J. P. Perdew and W. Yue., Phys. Rev. B 33, 8800 (1986) (doi:
- GGA_X_PW91 (id=109): Perdew & Wang 91
- J. P. Perdew. In P. Ziesche and H. Eschrig, editors, Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids, 11. Berlin, 1991. Akademie Verlag.
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10.1103/PhysRevB.46.6671) - J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais., Phys. Rev. B 48, 4978 (1993) (doi:
10.1103/PhysRevB.48.4978.2)
- GGA_X_PW91_MOD (id=316): PW91, alternate version with more digits
- J. P. Perdew. In P. Ziesche and H. Eschrig, editors, Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids, 11. Berlin, 1991. Akademie Verlag.
- J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais., Phys. Rev. B 46, 6671 (1992) (doi:
10.1103/PhysRevB.46.6671) - J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais., Phys. Rev. B 48, 4978 (1993) (doi:
10.1103/PhysRevB.48.4978.2)
- GGA_X_Q1D (id=734): Functional for quasi-1D systems
- V. Urso and L. A. Constantin., Eur. Phys. J. B 94, 1–9 (2021)
- GGA_X_Q2D (id=48): Chiodo et al
- L. Chiodo, L. A. Constantin, E. Fabiano, and F. Della Sala., Phys. Rev. Lett. 108, 126402 (2012) (doi:
10.1103/PhysRevLett.108.126402)
- L. Chiodo, L. A. Constantin, E. Fabiano, and F. Della Sala., Phys. Rev. Lett. 108, 126402 (2012) (doi:
- GGA_X_REVSSB_D (id=312): Revised Swart, Sola and Bickelhaupt dispersion
- M. Swart, M. Solá, and F. M. Bickelhaupt., J. Comput. Chem. 32, 1117-1127 (2011) (doi:
10.1002/jcc.21693)
- M. Swart, M. Solá, and F. M. Bickelhaupt., J. Comput. Chem. 32, 1117-1127 (2011) (doi:
- GGA_X_RGE2 (id=142): Regularized PBE
- A. Ruzsinszky, G. I. Csonka, and G. E. Scuseria., J. Chem. Theory Comput. 5, 763 (2009) (doi:
10.1021/ct8005369)
- A. Ruzsinszky, G. I. Csonka, and G. E. Scuseria., J. Chem. Theory Comput. 5, 763 (2009) (doi:
- GGA_X_RPBE (id=117): Hammer, Hansen, and Norskov
- B. Hammer, L. B. Hansen, and J. K. Nørskov., Phys. Rev. B 59, 7413 (1999) (doi:
10.1103/PhysRevB.59.7413)
- B. Hammer, L. B. Hansen, and J. K. Nørskov., Phys. Rev. B 59, 7413 (1999) (doi:
- GGA_X_RPW86 (id=144): Refitted Perdew & Wang 86
- É. D. Murray, K. Lee, and D. C. Langreth., J. Chem. Theory Comput. 5, 2754 (2009) (doi:
10.1021/ct900365q)
- É. D. Murray, K. Lee, and D. C. Langreth., J. Chem. Theory Comput. 5, 2754 (2009) (doi:
- GGA_X_S12G (id=495): Swart 2012 GGA exchange
- M. Swart., Chem. Phys. Lett. 580, 166 - 171 (2013) (doi:
10.1016/j.cplett.2013.06.045)
- M. Swart., Chem. Phys. Lett. 580, 166 - 171 (2013) (doi:
- GGA_X_SFAT (id=530): Short-range recipe for B88 functional - Yukawa
- A. Savin and H.-J. Flad., Int. J. Quantum Chem. 56, 327 (1995) (doi:
10.1002/qua.560560417) - Y. Akinaga and S. Ten-no., Chem. Phys. Lett. 462, 348 (2008) (doi:
10.1016/j.cplett.2008.07.103)
- A. Savin and H.-J. Flad., Int. J. Quantum Chem. 56, 327 (1995) (doi:
- GGA_X_SFAT_PBE (id=601): Short-range recipe for PBE functional - Yukawa
- A. Savin and H.-J. Flad., Int. J. Quantum Chem. 56, 327 (1995) (doi:
10.1002/qua.560560417) - Y. Akinaga and S. Ten-no., Chem. Phys. Lett. 462, 348 (2008) (doi:
10.1016/j.cplett.2008.07.103)
- A. Savin and H.-J. Flad., Int. J. Quantum Chem. 56, 327 (1995) (doi:
- GGA_X_SG4 (id=533): Semiclassical GGA at fourth order
- L. A. Constantin, A. Terentjevs, F. Della Sala, P. Cortona, and E. Fabiano., Phys. Rev. B 93, 045126 (2016) (doi:
10.1103/PhysRevB.93.045126)
- L. A. Constantin, A. Terentjevs, F. Della Sala, P. Cortona, and E. Fabiano., Phys. Rev. B 93, 045126 (2016) (doi:
- GGA_X_SOGGA (id=150): Second-order generalized gradient approximation
- Y. Zhao and D. G. Truhlar., J. Chem. Phys. 128, 184109 (2008) (doi:
10.1063/1.2912068)
- Y. Zhao and D. G. Truhlar., J. Chem. Phys. 128, 184109 (2008) (doi:
- GGA_X_SOGGA11 (id=151): Second-order generalized gradient approximation 2011
- R. Peverati, Y. Zhao, and D. G. Truhlar., J. Phys. Chem. Lett. 2, 1991 (2011) (doi:
10.1021/jz200616w)
- R. Peverati, Y. Zhao, and D. G. Truhlar., J. Phys. Chem. Lett. 2, 1991 (2011) (doi:
- GGA_X_SSB (id=91): Swart, Sola and Bickelhaupt
- M. Swart, M. Solá, and F. M. Bickelhaupt., J. Chem. Phys. 131, 094103 (2009) (doi:
10.1063/1.3213193)
- M. Swart, M. Solá, and F. M. Bickelhaupt., J. Chem. Phys. 131, 094103 (2009) (doi:
- GGA_X_SSB_D (id=92): Swart, Sola and Bickelhaupt dispersion
- M. Swart, M. Solá, and F. M. Bickelhaupt., J. Chem. Phys. 131, 094103 (2009) (doi:
10.1063/1.3213193)
- M. Swart, M. Solá, and F. M. Bickelhaupt., J. Chem. Phys. 131, 094103 (2009) (doi:
- GGA_X_SSB_SW (id=90): Swart, Sola and Bickelhaupt correction to PBE
- M. Swart, M. Solá, and F. M. Bickelhaupt., J. Comput. Methods Sci. Eng. 9, 69 (2009) (doi:
10.3233/JCM-2009-0230)
- M. Swart, M. Solá, and F. M. Bickelhaupt., J. Comput. Methods Sci. Eng. 9, 69 (2009) (doi:
- GGA_X_VMT84_GE (id=68): VMT{8,4} with constraint satisfaction with mu = mu_GE
- GGA_X_VMT84_PBE (id=69): VMT{8,4} with constraint satisfaction with mu = mu_PBE
- GGA_X_VMT_GE (id=70): Vela, Medel, and Trickey with mu = mu_GE
- A. Vela, V. Medel, and S. B. Trickey., J. Chem. Phys. 130, 244103 (2009) (doi:
10.1063/1.3152713)
- A. Vela, V. Medel, and S. B. Trickey., J. Chem. Phys. 130, 244103 (2009) (doi:
- GGA_X_VMT_PBE (id=71): Vela, Medel, and Trickey with mu = mu_PBE
- A. Vela, V. Medel, and S. B. Trickey., J. Chem. Phys. 130, 244103 (2009) (doi:
10.1063/1.3152713)
- A. Vela, V. Medel, and S. B. Trickey., J. Chem. Phys. 130, 244103 (2009) (doi:
- GGA_X_WC (id=118): Wu & Cohen
- Z. Wu and R. E. Cohen., Phys. Rev. B 73, 235116 (2006) (doi:
10.1103/PhysRevB.73.235116)
- Z. Wu and R. E. Cohen., Phys. Rev. B 73, 235116 (2006) (doi:
- GGA_X_WPBEH (id=524): short-range part of the PBE (default w=0 gives PBEh)
- J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 118, 8207 (2003) (doi:
10.1063/1.1564060) - J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 124, 219906 (2006) (doi:
10.1063/1.2204597) - M. Ernzerhof and J. P. Perdew., J. Chem. Phys. 109, 3313 (1998) (doi:
10.1063/1.476928) - J. Heyd and G. E. Scuseria., J. Chem. Phys. 120, 7274 (2004) (doi:
10.1063/1.1668634) - T. M. Henderson, A. F. Izmaylov, G. Scalmani, and G. E. Scuseria., J. Chem. Phys. 131, 044108 (2009) (doi:
10.1063/1.3185673)
- J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 118, 8207 (2003) (doi:
- GGA_X_XPBE (id=123): Extended PBE by Xu & Goddard III
- X. Xu and W. A. Goddard., J. Chem. Phys. 121, 4068 (2004) (doi:
10.1063/1.1771632)
- X. Xu and W. A. Goddard., J. Chem. Phys. 121, 4068 (2004) (doi:
GGA correlation
- GGA_C_ACGGA (id=39): acGGA, asymptotically corrected GGA correlation
- A. Cancio, G. P. Chen, B. T. Krull, and K. Burke., J. Chem. Phys. 149, 084116 (2018) (doi:
10.1063/1.5021597) - K. Burke, A. Cancio, T. Gould, and S. Pittalis., ArXiv e-prints (2014)
- A. Cancio, G. P. Chen, B. T. Krull, and K. Burke., J. Chem. Phys. 149, 084116 (2018) (doi:
- GGA_C_ACGGAP (id=176): acGGA+, asymptotically corrected GGA correlation+
- A. Cancio, G. P. Chen, B. T. Krull, and K. Burke., J. Chem. Phys. 149, 084116 (2018) (doi:
10.1063/1.5021597) - K. Burke, A. Cancio, T. Gould, and S. Pittalis., ArXiv e-prints (2014)
- A. Cancio, G. P. Chen, B. T. Krull, and K. Burke., J. Chem. Phys. 149, 084116 (2018) (doi:
- GGA_C_AM05 (id=135): Armiento & Mattsson 05
- R. Armiento and A. E. Mattsson., Phys. Rev. B 72, 085108 (2005) (doi:
10.1103/PhysRevB.72.085108) - A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson., J. Chem. Phys. 128, 084714 (2008) (doi:
10.1063/1.2835596)
- R. Armiento and A. E. Mattsson., Phys. Rev. B 72, 085108 (2005) (doi:
- GGA_C_APBE (id=186): mu fixed from the semiclassical neutral atom
- L. A. Constantin, E. Fabiano, S. Laricchia, and F. Della Sala., Phys. Rev. Lett. 106, 186406 (2011) (doi:
10.1103/PhysRevLett.106.186406)
- L. A. Constantin, E. Fabiano, S. Laricchia, and F. Della Sala., Phys. Rev. Lett. 106, 186406 (2011) (doi:
- GGA_C_BMK (id=280): Boese-Martin correlation for kinetics
- A. D. Boese and J. M. L. Martin., J. Chem. Phys. 121, 3405 (2004) (doi:
10.1063/1.1774975)
- A. D. Boese and J. M. L. Martin., J. Chem. Phys. 121, 3405 (2004) (doi:
- GGA_C_CCDF (id=313): ccDF: coupled-cluster motivated density functional
- J. T. Margraf, C. Kunkel, and K. Reuter., J. Chem. Phys. 150, 244116 (2019) (doi:
10.1063/1.5094788)
- J. T. Margraf, C. Kunkel, and K. Reuter., J. Chem. Phys. 150, 244116 (2019) (doi:
- GGA_C_CHACHIYO (id=309): Chachiyo simple GGA correlation
- T. Chachiyo and H. Chachiyo., Comput. Theor. Chem. 1172, 112669 (2020) (doi:
10.1016/j.comptc.2019.112669)
- T. Chachiyo and H. Chachiyo., Comput. Theor. Chem. 1172, 112669 (2020) (doi:
- GGA_C_CS1 (id=565): A dynamical correlation functional
- N. C. Handy and A. J. Cohen., J. Chem. Phys. 116, 5411-5418 (2002) (doi:
10.1063/1.1457432) - E. I. Proynov and A. J. Thakkar., Int. J. Quantum Chem. 106, 436–446 (2006) (doi:
10.1002/qua.20758)
- N. C. Handy and A. J. Cohen., J. Chem. Phys. 116, 5411-5418 (2002) (doi:
- GGA_C_FT97 (id=88): Filatov & Thiel correlation
- M. Filatov and W. Thiel., Int. J. Quantum Chem. 62, 603 (1997) (doi:
10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-#) - M. Filatov and W. Thiel., Mol. Phys. 91, 847 (1997) (doi:
10.1080/002689797170950)
- M. Filatov and W. Thiel., Int. J. Quantum Chem. 62, 603 (1997) (doi:
- GGA_C_GAM (id=33): Minnesota GAM correlation functional
- H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar., Phys. Chem. Chem. Phys. 17, 12146-12160 (2015) (doi:
10.1039/C5CP01425E)
- H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar., Phys. Chem. Chem. Phys. 17, 12146-12160 (2015) (doi:
- GGA_C_GAPC (id=555): GapC
- GGA_C_GAPLOC (id=556): Gaploc
- GGA_C_HCTH_A (id=97): HCTH-A
- F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy., J. Chem. Phys. 109, 6264 (1998) (doi:
10.1063/1.477267)
- F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy., J. Chem. Phys. 109, 6264 (1998) (doi:
- GGA_C_HYB_TAU_HCTH (id=283): correlation part of hyb-tau-hcth
- A. D. Boese and N. C. Handy., J. Chem. Phys. 116, 9559 (2002) (doi:
10.1063/1.1476309)
- A. D. Boese and N. C. Handy., J. Chem. Phys. 116, 9559 (2002) (doi:
- GGA_C_LM (id=137): Langreth & Mehl
- D. C. Langreth and M. J. Mehl., Phys. Rev. Lett. 47, 446 (1981) (doi:
10.1103/PhysRevLett.47.446) - C. D. Hu and D. C. Langreth., Phys. Scr. 32, 391 (1985) (doi:
10.1088/0031-8949/32/4/024)
- D. C. Langreth and M. J. Mehl., Phys. Rev. Lett. 47, 446 (1981) (doi:
- GGA_C_LYP (id=131): Lee, Yang & Parr
- C. Lee, W. Yang, and R. G. Parr., Phys. Rev. B 37, 785 (1988) (doi:
10.1103/PhysRevB.37.785) - B. Miehlich, A. Savin, H. Stoll, and H. Preuss., Chem. Phys. Lett. 157, 200 (1989) (doi:
10.1016/0009-2614(89)87234-3)
- C. Lee, W. Yang, and R. G. Parr., Phys. Rev. B 37, 785 (1988) (doi:
- GGA_C_LYPR (id=624): Short-range LYP by Ai, Fang, and Su
- W. Ai, W.-H. Fang, and N. Q. Su., J. Phys. Chem. Lett. 12, 1207-1213 (2021) (doi:
10.1021/acs.jpclett.0c03621)
- W. Ai, W.-H. Fang, and N. Q. Su., J. Phys. Chem. Lett. 12, 1207-1213 (2021) (doi:
- GGA_C_MGGAC (id=712): beta fitted to LC20 to be used with MGGAC
- B. Patra, S. Jana, L. A. Constantin, and P. Samal., Phys. Rev. B 100, 155140 (2019) (doi:
10.1103/PhysRevB.100.155140)
- B. Patra, S. Jana, L. A. Constantin, and P. Samal., Phys. Rev. B 100, 155140 (2019) (doi:
- GGA_C_N12 (id=80): Minnesota N12 correlation functional
- R. Peverati and D. G. Truhlar., J. Chem. Theory Comput. 8, 2310 (2012) (doi:
10.1021/ct3002656)
- R. Peverati and D. G. Truhlar., J. Chem. Theory Comput. 8, 2310 (2012) (doi:
- GGA_C_N12_SX (id=79): Minnesota N12-SX correlation functional
- R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi:
10.1039/C2CP42576A)
- R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi:
- GGA_C_OP_B88 (id=87): one-parameter progressive functional (B88 version)
- T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 110, 10664 (1999) (doi:
10.1063/1.479012)
- T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 110, 10664 (1999) (doi:
- GGA_C_OP_G96 (id=85): one-parameter progressive functional (G96 version)
- T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 110, 10664 (1999) (doi:
10.1063/1.479012) - T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 111, 5656-5667 (1999) (doi:
10.1063/1.479954)
- T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 110, 10664 (1999) (doi:
- GGA_C_OP_PBE (id=86): one-parameter progressive functional (PBE version)
- T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 110, 10664 (1999) (doi:
10.1063/1.479012) - T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 111, 5656-5667 (1999) (doi:
10.1063/1.479954)
- T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 110, 10664 (1999) (doi:
- GGA_C_OP_PW91 (id=262): one-parameter progressive functional (PW91 version)
- T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 110, 10664 (1999) (doi:
10.1063/1.479012) - T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 111, 5656-5667 (1999) (doi:
10.1063/1.479954)
- T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 110, 10664 (1999) (doi:
- GGA_C_OP_XALPHA (id=84): one-parameter progressive functional (Xalpha version)
- T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 110, 10664 (1999) (doi:
10.1063/1.479012) - T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 111, 5656-5667 (1999) (doi:
10.1063/1.479954)
- T. Tsuneda, T. Suzumura, and K. Hirao., J. Chem. Phys. 110, 10664 (1999) (doi:
- GGA_C_OPTC (id=200): Optimized correlation functional of Cohen and Handy
- A. J. Cohen and N. C. Handy., Mol. Phys. 99, 607 (2001) (doi:
10.1080/00268970010023435)
- A. J. Cohen and N. C. Handy., Mol. Phys. 99, 607 (2001) (doi:
- GGA_C_P86 (id=132): Perdew 86
- J. P. Perdew., Phys. Rev. B 33, 8822 (1986) (doi:
10.1103/PhysRevB.33.8822)
- J. P. Perdew., Phys. Rev. B 33, 8822 (1986) (doi:
- GGA_C_P86_FT (id=217): Perdew 86 with more accurate value for ftilde
- J. P. Perdew., Phys. Rev. B 33, 8822 (1986) (doi:
10.1103/PhysRevB.33.8822)
- J. P. Perdew., Phys. Rev. B 33, 8822 (1986) (doi:
- GGA_C_P86VWN (id=252): Perdew 86 based on VWN5 correlation
- J. P. Perdew., Phys. Rev. B 33, 8822 (1986) (doi:
10.1103/PhysRevB.33.8822)
- J. P. Perdew., Phys. Rev. B 33, 8822 (1986) (doi:
- GGA_C_P86VWN_FT (id=253): Perdew 86 based on VWN5 correlation, with more accurate value for ftilde
- J. P. Perdew., Phys. Rev. B 33, 8822 (1986) (doi:
10.1103/PhysRevB.33.8822)
- J. P. Perdew., Phys. Rev. B 33, 8822 (1986) (doi:
- GGA_C_PBE (id=130): Perdew, Burke & Ernzerhof
- J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi:
10.1103/PhysRevLett.77.3865) - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi:
10.1103/PhysRevLett.78.1396)
- J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi:
- GGA_C_PBE_ERF_GWS (id=657): Short ranged PBE correlation (erfc)
- E. Goll, H.-J. Werner, and H. Stoll., Phys. Chem. Chem. Phys. 7, 3917–3923 (2005) (doi:
10.1039/B509242F) - E. Goll, H.-J. Werner, H. Stoll, T. Leininger, P. Gori-Giorgi, and A. Savin., Chem. Phys. 329, 276–282 (2006) (doi:
10.1016/j.chemphys.2006.05.020)
- E. Goll, H.-J. Werner, and H. Stoll., Phys. Chem. Chem. Phys. 7, 3917–3923 (2005) (doi:
- GGA_C_PBE_GAUSSIAN (id=322): Perdew, Burke & Ernzerhof with parameters from Gaussian
- J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi:
10.1103/PhysRevLett.77.3865) - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi:
10.1103/PhysRevLett.78.1396) - Defined through Gaussian implementation.
- J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi:
- GGA_C_PBE_JRGX (id=138): Reparametrized PBE by Pedroza, Silva & Capelle
- L. S. Pedroza, A. J. R. da Silva, and K. Capelle., Phys. Rev. B 79, 201106 (2009) (doi:
10.1103/PhysRevB.79.201106)
- L. S. Pedroza, A. J. R. da Silva, and K. Capelle., Phys. Rev. B 79, 201106 (2009) (doi:
- GGA_C_PBE_MOL (id=272): Reparametrized PBE by del Campo, Gazquez, Trickey & Vela
- J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela., J. Chem. Phys. 136, 104108 (2012) (doi:
10.1063/1.3691197)
- J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela., J. Chem. Phys. 136, 104108 (2012) (doi:
- GGA_C_PBE_SOL (id=133): Perdew, Burke & Ernzerhof SOL
- J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke., Phys. Rev. Lett. 100, 136406 (2008) (doi:
10.1103/PhysRevLett.100.136406)
- J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke., Phys. Rev. Lett. 100, 136406 (2008) (doi:
- GGA_C_PBE_VWN (id=216): Perdew, Burke & Ernzerhof based on VWN correlation
- E. Kraisler, G. Makov, and I. Kelson., Phys. Rev. A 82, 042516 (2010) (doi:
10.1103/PhysRevA.82.042516) - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996) (doi:
10.1103/PhysRevLett.77.3865) - J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997) (doi:
10.1103/PhysRevLett.78.1396)
- E. Kraisler, G. Makov, and I. Kelson., Phys. Rev. A 82, 042516 (2010) (doi:
- GGA_C_PBEFE (id=258): PBE for formation energies
- R. Sarmiento-Pérez, S. Botti, and M. A. L. Marques., J. Chem. Theory Comput. 11, 3844-3850 (2015) (doi:
10.1021/acs.jctc.5b00529)
- R. Sarmiento-Pérez, S. Botti, and M. A. L. Marques., J. Chem. Theory Comput. 11, 3844-3850 (2015) (doi:
- GGA_C_PBEINT (id=62): PBE for hybrid interfaces
- E. Fabiano, L. A. Constantin, and F. Della Sala., Phys. Rev. B 82, 113104 (2010) (doi:
10.1103/PhysRevB.82.113104)
- E. Fabiano, L. A. Constantin, and F. Della Sala., Phys. Rev. B 82, 113104 (2010) (doi:
- GGA_C_PBELOC (id=246): Semilocal dynamical correlation
- L. A. Constantin, E. Fabiano, and F. Della Sala., Phys. Rev. B 86, 035130 (2012) (doi:
10.1103/PhysRevB.86.035130)
- L. A. Constantin, E. Fabiano, and F. Della Sala., Phys. Rev. B 86, 035130 (2012) (doi:
- GGA_C_PW91 (id=134): Perdew & Wang 91
- J. P. Perdew. In P. Ziesche and H. Eschrig, editors, Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids, 11. Berlin, 1991. Akademie Verlag.
- J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais., Phys. Rev. B 46, 6671 (1992) (doi:
10.1103/PhysRevB.46.6671) - J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais., Phys. Rev. B 48, 4978 (1993) (doi:
10.1103/PhysRevB.48.4978.2)
- GGA_C_Q2D (id=47): Chiodo et al
- L. Chiodo, L. A. Constantin, E. Fabiano, and F. Della Sala., Phys. Rev. Lett. 108, 126402 (2012) (doi:
10.1103/PhysRevLett.108.126402)
- L. Chiodo, L. A. Constantin, E. Fabiano, and F. Della Sala., Phys. Rev. Lett. 108, 126402 (2012) (doi:
- GGA_C_REGTPSS (id=83): regularized TPSS correlation
- J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun., Phys. Rev. Lett. 103, 026403 (2009) (doi:
10.1103/PhysRevLett.103.026403)
- J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun., Phys. Rev. Lett. 103, 026403 (2009) (doi:
- GGA_C_REVTCA (id=99): Tognetti, Cortona, Adamo (revised)
- V. Tognetti, P. Cortona, and C. Adamo., Chem. Phys. Lett. 460, 536 (2008) (doi:
10.1016/j.cplett.2008.06.032)
- V. Tognetti, P. Cortona, and C. Adamo., Chem. Phys. Lett. 460, 536 (2008) (doi:
- GGA_C_RGE2 (id=143): Regularized PBE
- A. Ruzsinszky, G. I. Csonka, and G. E. Scuseria., J. Chem. Theory Comput. 5, 763 (2009) (doi:
10.1021/ct8005369)
- A. Ruzsinszky, G. I. Csonka, and G. E. Scuseria., J. Chem. Theory Comput. 5, 763 (2009) (doi:
- GGA_C_SCAN_E0 (id=553): GGA component of SCAN
- J. Sun, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. Lett. 115, 036402 (2015) (doi:
10.1103/PhysRevLett.115.036402)
- J. Sun, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. Lett. 115, 036402 (2015) (doi:
- GGA_C_SG4 (id=534): Semiclassical GGA at fourth order
- L. A. Constantin, A. Terentjevs, F. Della Sala, P. Cortona, and E. Fabiano., Phys. Rev. B 93, 045126 (2016) (doi:
10.1103/PhysRevB.93.045126)
- L. A. Constantin, A. Terentjevs, F. Della Sala, P. Cortona, and E. Fabiano., Phys. Rev. B 93, 045126 (2016) (doi:
- GGA_C_SOGGA11 (id=152): Second-order generalized gradient approximation 2011
- R. Peverati, Y. Zhao, and D. G. Truhlar., J. Phys. Chem. Lett. 2, 1991 (2011) (doi:
10.1021/jz200616w)
- R. Peverati, Y. Zhao, and D. G. Truhlar., J. Phys. Chem. Lett. 2, 1991 (2011) (doi:
- GGA_C_SOGGA11_X (id=159): To be used with HYB_GGA_X_SOGGA11_X
- R. Peverati and D. G. Truhlar., J. Chem. Phys. 135, 191102 (2011) (doi:
10.1063/1.3663871)
- R. Peverati and D. G. Truhlar., J. Chem. Phys. 135, 191102 (2011) (doi:
- GGA_C_SPBE (id=89): PBE correlation to be used with the SSB exchange
- M. Swart, M. Solá, and F. M. Bickelhaupt., J. Chem. Phys. 131, 094103 (2009) (doi:
10.1063/1.3213193)
- M. Swart, M. Solá, and F. M. Bickelhaupt., J. Chem. Phys. 131, 094103 (2009) (doi:
- GGA_C_TAU_HCTH (id=281): correlation part of tau-hcth
- A. D. Boese and N. C. Handy., J. Chem. Phys. 116, 9559 (2002) (doi:
10.1063/1.1476309)
- A. D. Boese and N. C. Handy., J. Chem. Phys. 116, 9559 (2002) (doi:
- GGA_C_TCA (id=100): Tognetti, Cortona, Adamo
- V. Tognetti, P. Cortona, and C. Adamo., J. Chem. Phys. 128, 034101 (2008) (doi:
10.1063/1.2816137)
- V. Tognetti, P. Cortona, and C. Adamo., J. Chem. Phys. 128, 034101 (2008) (doi:
- GGA_C_TM_LYP (id=559): Takkar and McCarthy reparametrization, also known as reLYP
- A. J. Thakkar and S. P. McCarthy., J. Chem. Phys. 131, 134109 (2009) (doi:
10.1063/1.3243845)
- A. J. Thakkar and S. P. McCarthy., J. Chem. Phys. 131, 134109 (2009) (doi:
- GGA_C_TM_PBE (id=560): Thakkar and McCarthy reparametrization
- A. J. Thakkar and S. P. McCarthy., J. Chem. Phys. 131, 134109 (2009) (doi:
10.1063/1.3243845)
- A. J. Thakkar and S. P. McCarthy., J. Chem. Phys. 131, 134109 (2009) (doi:
- GGA_C_W94 (id=561): Wilson 94 (Eq. 25)
- L. C. Wilson., Chem. Phys. 181, 337 - 353 (1994) (doi:
10.1016/0301-0104(93)E0444-Z)
- L. C. Wilson., Chem. Phys. 181, 337 - 353 (1994) (doi:
- GGA_C_WI (id=148): Wilson & Ivanov
- L. C. Wilson and S. Ivanov., Int. J. Quantum Chem. 69, 523 (1998) (doi:
10.1002/(SICI)1097-461X(1998)69:4<523::AID-QUA9>3.0.CO;2-X)
- L. C. Wilson and S. Ivanov., Int. J. Quantum Chem. 69, 523 (1998) (doi:
- GGA_C_WI0 (id=153): Wilson & Ivanov initial version
- L. C. Wilson and S. Ivanov., Int. J. Quantum Chem. 69, 523 (1998) (doi:
10.1002/(SICI)1097-461X(1998)69:4<523::AID-QUA9>3.0.CO;2-X)
- L. C. Wilson and S. Ivanov., Int. J. Quantum Chem. 69, 523 (1998) (doi:
- GGA_C_WL (id=147): Wilson & Levy
- L. C. Wilson and M. Levy., Phys. Rev. B 41, 12930 (1990) (doi:
10.1103/PhysRevB.41.12930)
- L. C. Wilson and M. Levy., Phys. Rev. B 41, 12930 (1990) (doi:
- GGA_C_XPBE (id=136): Extended PBE by Xu & Goddard III
- X. Xu and W. A. Goddard., J. Chem. Phys. 121, 4068 (2004) (doi:
10.1063/1.1771632)
- X. Xu and W. A. Goddard., J. Chem. Phys. 121, 4068 (2004) (doi:
- GGA_C_ZPBEINT (id=61): spin-dependent gradient correction to PBEint
- L. A. Constantin, E. Fabiano, and F. Della Sala., Phys. Rev. B 84, 233103 (2011) (doi:
10.1103/PhysRevB.84.233103)
- L. A. Constantin, E. Fabiano, and F. Della Sala., Phys. Rev. B 84, 233103 (2011) (doi:
- GGA_C_ZPBESOL (id=63): spin-dependent gradient correction to PBEsol
- L. A. Constantin, E. Fabiano, and F. Della Sala., Phys. Rev. B 84, 233103 (2011) (doi:
10.1103/PhysRevB.84.233103)
- L. A. Constantin, E. Fabiano, and F. Della Sala., Phys. Rev. B 84, 233103 (2011) (doi:
- GGA_C_ZVPBEINT (id=557): another spin-dependent correction to PBEint
- L. A. Constantin, E. Fabiano, and F. D. Sala., J. Chem. Phys. 137, 194105 (2012) (doi:
10.1063/1.4766324)
- L. A. Constantin, E. Fabiano, and F. D. Sala., J. Chem. Phys. 137, 194105 (2012) (doi:
- GGA_C_ZVPBELOC (id=606): PBEloc variation with enhanced compatibility with exact exchange
- GGA_C_ZVPBESOL (id=558): another spin-dependent correction to PBEsol
- L. A. Constantin, E. Fabiano, and F. D. Sala., J. Chem. Phys. 137, 194105 (2012) (doi:
10.1063/1.4766324)
- L. A. Constantin, E. Fabiano, and F. D. Sala., J. Chem. Phys. 137, 194105 (2012) (doi:
GGA exchange-correlation
- GGA_XC_B97_3C (id=327): Becke 97-3c by Grimme et. al.
- J. G. Brandenburg, C. Bannwarth, A. Hansen, and S. Grimme., J. Chem. Phys. 148, 064104 (2018) (doi:
10.1063/1.5012601)
- J. G. Brandenburg, C. Bannwarth, A. Hansen, and S. Grimme., J. Chem. Phys. 148, 064104 (2018) (doi:
- GGA_XC_B97_D (id=170): Becke 97-D
- S. Grimme., J. Comput. Chem. 27, 1787 (2006) (doi:
10.1002/jcc.20495)
- S. Grimme., J. Comput. Chem. 27, 1787 (2006) (doi:
- GGA_XC_B97_GGA1 (id=96): Becke 97 GGA-1
- A. J. Cohen and N. C. Handy., Chem. Phys. Lett. 316, 160 (2000) (doi:
10.1016/S0009-2614(99)01273-7)
- A. J. Cohen and N. C. Handy., Chem. Phys. Lett. 316, 160 (2000) (doi:
- GGA_XC_BEEFVDW (id=286): BEEF-vdW exchange-correlation
- GGA_XC_EDF1 (id=165): EDF1
- R. D. Adamson, P. M. W. Gill, and J. A. Pople., Chem. Phys. Lett. 284, 6 (1998) (doi:
10.1016/S0009-2614(97)01282-7)
- R. D. Adamson, P. M. W. Gill, and J. A. Pople., Chem. Phys. Lett. 284, 6 (1998) (doi:
- GGA_XC_HCTH_120 (id=162): HCTH/120
- A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik., J. Chem. Phys. 112, 1670 (2000) (doi:
10.1063/1.480732)
- A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik., J. Chem. Phys. 112, 1670 (2000) (doi:
- GGA_XC_HCTH_147 (id=163): HCTH/147
- A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik., J. Chem. Phys. 112, 1670 (2000) (doi:
10.1063/1.480732)
- A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik., J. Chem. Phys. 112, 1670 (2000) (doi:
- GGA_XC_HCTH_407 (id=164): HCTH/407
- A. D. Boese and N. C. Handy., J. Chem. Phys. 114, 5497 (2001) (doi:
10.1063/1.1347371)
- A. D. Boese and N. C. Handy., J. Chem. Phys. 114, 5497 (2001) (doi:
- GGA_XC_HCTH_407P (id=93): HCTH/407+
- A. D. Boese, A. Chandra, J. M. L. Martin, and D. Marx., J. Chem. Phys. 119, 5965 (2003) (doi:
10.1063/1.1599338)
- A. D. Boese, A. Chandra, J. M. L. Martin, and D. Marx., J. Chem. Phys. 119, 5965 (2003) (doi:
- GGA_XC_HCTH_93 (id=161): HCTH/93
- F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy., J. Chem. Phys. 109, 6264 (1998) (doi:
10.1063/1.477267)
- F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy., J. Chem. Phys. 109, 6264 (1998) (doi:
- GGA_XC_HCTH_P14 (id=95): HCTH p=1/4
- G. Menconi, P. J. Wilson, and D. J. Tozer., J. Chem. Phys. 114, 3958 (2001) (doi:
10.1063/1.1342776)
- G. Menconi, P. J. Wilson, and D. J. Tozer., J. Chem. Phys. 114, 3958 (2001) (doi:
- GGA_XC_HCTH_P76 (id=94): HCTH p=7/6
- G. Menconi, P. J. Wilson, and D. J. Tozer., J. Chem. Phys. 114, 3958 (2001) (doi:
10.1063/1.1342776)
- G. Menconi, P. J. Wilson, and D. J. Tozer., J. Chem. Phys. 114, 3958 (2001) (doi:
- GGA_XC_HLE16 (id=545): high local exchange 2016
- P. Verma and D. G. Truhlar., J. Phys. Chem. Lett. 8, 380-387 (2017) (doi:
10.1021/acs.jpclett.6b02757)
- P. Verma and D. G. Truhlar., J. Phys. Chem. Lett. 8, 380-387 (2017) (doi:
- GGA_XC_KT1 (id=167): Keal and Tozer, version 1
- T. W. Keal and D. J. Tozer., J. Chem. Phys. 119, 3015 (2003) (doi:
10.1063/1.1590634)
- T. W. Keal and D. J. Tozer., J. Chem. Phys. 119, 3015 (2003) (doi:
- GGA_XC_KT2 (id=146): Keal and Tozer, version 2
- T. W. Keal and D. J. Tozer., J. Chem. Phys. 119, 3015 (2003) (doi:
10.1063/1.1590634)
- T. W. Keal and D. J. Tozer., J. Chem. Phys. 119, 3015 (2003) (doi:
- GGA_XC_KT3 (id=587): Keal and Tozer, version 3
- T. W. Keal and D. J. Tozer., J. Chem. Phys. 121, 5654-5660 (2004) (doi:
10.1063/1.1784777)
- T. W. Keal and D. J. Tozer., J. Chem. Phys. 121, 5654-5660 (2004) (doi:
- GGA_XC_MOHLYP (id=194): Functional for organometallic chemistry
- N. E. Schultz, Y. Zhao, and D. G. Truhlar., J. Phys. Chem. A 109, 11127 (2005) (doi:
10.1021/jp0539223)
- N. E. Schultz, Y. Zhao, and D. G. Truhlar., J. Phys. Chem. A 109, 11127 (2005) (doi:
- GGA_XC_MOHLYP2 (id=195): Functional for barrier heights
- J. Zheng, Y. Zhao, and D. G. Truhlar., J. Chem. Theory Comput. 5, 808 (2009) (doi:
10.1021/ct800568m)
- J. Zheng, Y. Zhao, and D. G. Truhlar., J. Chem. Theory Comput. 5, 808 (2009) (doi:
- GGA_XC_MPWLYP1W (id=174): mPWLYP1w
- E. E. Dahlke and D. G. Truhlar., J. Phys. Chem. B 109, 15677 (2005) (doi:
10.1021/jp052436c)
- E. E. Dahlke and D. G. Truhlar., J. Phys. Chem. B 109, 15677 (2005) (doi:
- GGA_XC_NCAP (id=181): NCAP exchange + P86 correlation
- J. Carmona-Espíndola, J. L. Gázquez, A. Vela, and S. B. Trickey., J. Chem. Theory Comput. 15, 303-310 (2019) (doi:
10.1021/acs.jctc.8b00998)
- J. Carmona-Espíndola, J. L. Gázquez, A. Vela, and S. B. Trickey., J. Chem. Theory Comput. 15, 303-310 (2019) (doi:
- GGA_XC_OBLYP_D (id=67): oBLYP-D functional of Goerigk and Grimme
- L. Goerigk and S. Grimme., J. Chem. Theory Comput. 6, 107 (2010) (doi:
10.1021/ct900489g)
- L. Goerigk and S. Grimme., J. Chem. Theory Comput. 6, 107 (2010) (doi:
- GGA_XC_OPBE_D (id=65): oPBE-D functional of Goerigk and Grimme
- L. Goerigk and S. Grimme., J. Chem. Theory Comput. 6, 107 (2010) (doi:
10.1021/ct900489g)
- L. Goerigk and S. Grimme., J. Chem. Theory Comput. 6, 107 (2010) (doi:
- GGA_XC_OPWLYP_D (id=66): oPWLYP-D functional of Goerigk and Grimme
- L. Goerigk and S. Grimme., J. Chem. Theory Comput. 6, 107 (2010) (doi:
10.1021/ct900489g)
- L. Goerigk and S. Grimme., J. Chem. Theory Comput. 6, 107 (2010) (doi:
- GGA_XC_PBE1W (id=173): PBE1W
- E. E. Dahlke and D. G. Truhlar., J. Phys. Chem. B 109, 15677 (2005) (doi:
10.1021/jp052436c)
- E. E. Dahlke and D. G. Truhlar., J. Phys. Chem. B 109, 15677 (2005) (doi:
- GGA_XC_PBELYP1W (id=175): PBELYP1W
- E. E. Dahlke and D. G. Truhlar., J. Phys. Chem. B 109, 15677 (2005) (doi:
10.1021/jp052436c)
- E. E. Dahlke and D. G. Truhlar., J. Phys. Chem. B 109, 15677 (2005) (doi:
- GGA_XC_TH1 (id=154): Tozer and Handy v. 1
- D. J. Tozer and N. C. Handy., J. Chem. Phys. 108, 2545 (1998) (doi:
10.1063/1.475638)
- D. J. Tozer and N. C. Handy., J. Chem. Phys. 108, 2545 (1998) (doi:
- GGA_XC_TH2 (id=155): Tozer and Handy v. 2
- D. J. Tozer and N. C. Handy., J. Phys. Chem. A 102, 3162 (1998) (doi:
10.1021/jp980259s)
- D. J. Tozer and N. C. Handy., J. Phys. Chem. A 102, 3162 (1998) (doi:
- GGA_XC_TH3 (id=156): Tozer and Handy v. 3
- N. C. Handy and D. J. Tozer., Mol. Phys. 94, 707 (1998) (doi:
10.1080/002689798167863)
- N. C. Handy and D. J. Tozer., Mol. Phys. 94, 707 (1998) (doi:
- GGA_XC_TH4 (id=157): Tozer and Handy v. 4
- N. C. Handy and D. J. Tozer., Mol. Phys. 94, 707 (1998) (doi:
10.1080/002689798167863)
- N. C. Handy and D. J. Tozer., Mol. Phys. 94, 707 (1998) (doi:
- GGA_XC_TH_FC (id=197): Tozer and Handy v. FC
- D. J. Tozer, N. C. Handy, and W. H. Green., Chem. Phys. Lett. 273, 183 (1997) (doi:
10.1016/S0009-2614(97)00586-1)
- D. J. Tozer, N. C. Handy, and W. H. Green., Chem. Phys. Lett. 273, 183 (1997) (doi:
- GGA_XC_TH_FCFO (id=198): Tozer and Handy v. FCFO
- D. J. Tozer, N. C. Handy, and W. H. Green., Chem. Phys. Lett. 273, 183 (1997) (doi:
10.1016/S0009-2614(97)00586-1)
- D. J. Tozer, N. C. Handy, and W. H. Green., Chem. Phys. Lett. 273, 183 (1997) (doi:
- GGA_XC_TH_FCO (id=199): Tozer and Handy v. FCO
- D. J. Tozer, N. C. Handy, and W. H. Green., Chem. Phys. Lett. 273, 183 (1997) (doi:
10.1016/S0009-2614(97)00586-1)
- D. J. Tozer, N. C. Handy, and W. H. Green., Chem. Phys. Lett. 273, 183 (1997) (doi:
- GGA_XC_TH_FL (id=196): Tozer and Handy v. FL
- D. J. Tozer, N. C. Handy, and W. H. Green., Chem. Phys. Lett. 273, 183 (1997) (doi:
10.1016/S0009-2614(97)00586-1)
- D. J. Tozer, N. C. Handy, and W. H. Green., Chem. Phys. Lett. 273, 183 (1997) (doi:
- GGA_XC_VV10 (id=255): Vydrov and Van Voorhis
- O. A. Vydrov and T. Van Voorhis., J. Chem. Phys. 133, 244103 (2010) (doi:
10.1063/1.3521275)
- O. A. Vydrov and T. Van Voorhis., J. Chem. Phys. 133, 244103 (2010) (doi:
- GGA_XC_XLYP (id=166): XLYP
- X. Xu and W. A. Goddard., Proc. Natl. Acad. Sci. U. S. A. 101, 2673 (2004) (doi:
10.1073/pnas.0308730100)
- X. Xu and W. A. Goddard., Proc. Natl. Acad. Sci. U. S. A. 101, 2673 (2004) (doi:
GGA kinetic
- GGA_K_ABSP1 (id=506): gamma-TFvW form by Acharya et al [$g = 1 - 1.412/N^{1/3}$]
- P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr., Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980) (doi:
10.1073/pnas.77.12.6978)
- P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr., Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980) (doi:
- GGA_K_ABSP2 (id=507): gamma-TFvW form by Acharya et al [$g = 1 - 1.332/N^{1/3}$]
- P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr., Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980) (doi:
10.1073/pnas.77.12.6978)
- P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr., Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980) (doi:
- GGA_K_ABSP3 (id=277): gamma-TFvW form by Acharya et al [$g = 1 - 1.513/N^{0.35}]$
- P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr., Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980) (doi:
10.1073/pnas.77.12.6978)
- P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr., Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980) (doi:
- GGA_K_ABSP4 (id=278): gamma-TFvW form by Acharya et al [$g = l = 1/(1 + 1.332/N^{1/3})$]
- P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr., Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980) (doi:
10.1073/pnas.77.12.6978)
- P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr., Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980) (doi:
- GGA_K_APBE (id=185): mu fixed from the semiclassical neutral atom
- L. A. Constantin, E. Fabiano, S. Laricchia, and F. Della Sala., Phys. Rev. Lett. 106, 186406 (2011) (doi:
10.1103/PhysRevLett.106.186406)
- L. A. Constantin, E. Fabiano, S. Laricchia, and F. Della Sala., Phys. Rev. Lett. 106, 186406 (2011) (doi:
- GGA_K_APBEINT (id=54): interpolated version of APBE
- GGA_K_BALTIN (id=504): TF-lambda-vW form by Baltin (l = 5/9)
- R. Baltin., Z. Naturforsch. A 27, 1176 - 1186 (1972) (doi:
10.1515/zna-1972-8-903)
- R. Baltin., Z. Naturforsch. A 27, 1176 - 1186 (1972) (doi:
- GGA_K_DK (id=516): DePristo and Kress
- A. E. DePristo and J. D. Kress., Phys. Rev. A 35, 438 (1987) (doi:
10.1103/PhysRevA.35.438)
- A. E. DePristo and J. D. Kress., Phys. Rev. A 35, 438 (1987) (doi:
- GGA_K_ERNZERHOF (id=520): Ernzerhof
- M. Ernzerhof., J. Mol. Struct.: THEOCHEM 501–502, 59 (2000) (doi:
10.1016/S0166-1280(99)00414-5)
- M. Ernzerhof., J. Mol. Struct.: THEOCHEM 501–502, 59 (2000) (doi:
- GGA_K_EXP4 (id=597): Intermediate form between PBE3 and PBE4
- V. V. Karasiev, S. B. Trickey, and F. E. Harris., J. Comput.-Aided Mater. Des. 13, 111–129 (2006) (doi:
10.1007/s10820-006-9019-8)
- V. V. Karasiev, S. B. Trickey, and F. E. Harris., J. Comput.-Aided Mater. Des. 13, 111–129 (2006) (doi:
- GGA_K_FR_B88 (id=514): Fuentealba & Reyes (B88 version)
- P. Fuentealba and O. Reyes., Chem. Phys. Lett. 232, 31 (1995) (doi:
10.1016/0009-2614(94)01321-L)
- P. Fuentealba and O. Reyes., Chem. Phys. Lett. 232, 31 (1995) (doi:
- GGA_K_FR_PW86 (id=515): Fuentealba & Reyes (PW86 version)
- P. Fuentealba and O. Reyes., Chem. Phys. Lett. 232, 31 (1995) (doi:
10.1016/0009-2614(94)01321-L)
- P. Fuentealba and O. Reyes., Chem. Phys. Lett. 232, 31 (1995) (doi:
- GGA_K_GDS08 (id=591): Combined analytical theory with Monte Carlo sampling
- L. M. Ghiringhelli and L. Delle Site., Phys. Rev. B 77, 073104 (2008) (doi:
10.1103/PhysRevB.77.073104)
- L. M. Ghiringhelli and L. Delle Site., Phys. Rev. B 77, 073104 (2008) (doi:
- GGA_K_GE2 (id=501): Second-order gradient expansion of the kinetic energy density
- A. S. Kompaneets and E. S. Pavlovskii., Zh. Eksp. Teor. Fiz. 31, 427 (1956)
- D. A. Kirznits., Zh. Eksp. Teor. Fiz. 32, 115 (1957)
- GGA_K_GHDS10 (id=592): As GDS08 but for an electron gas with spin
- L. M. Ghiringhelli, I. P. Hamilton, and L. D. Site., J. Chem. Phys. 132, 014106 (2010) (doi:
10.1063/1.3280953)
- L. M. Ghiringhelli, I. P. Hamilton, and L. D. Site., J. Chem. Phys. 132, 014106 (2010) (doi:
- GGA_K_GHDS10R (id=593): Reparametrized GHDS10
- S. B. Trickey, V. V. Karasiev, and A. Vela., Phys. Rev. B 84, 075146 (2011) (doi:
10.1103/PhysRevB.84.075146) - L. M. Ghiringhelli, I. P. Hamilton, and L. D. Site., J. Chem. Phys. 132, 014106 (2010) (doi:
10.1063/1.3280953)
- S. B. Trickey, V. V. Karasiev, and A. Vela., Phys. Rev. B 84, 075146 (2011) (doi:
- GGA_K_GOLDEN (id=502): TF-lambda-vW form by Golden (l = 13/45)
- S. Golden., Phys. Rev. 105, 604 (1957) (doi:
10.1103/PhysRev.105.604)
- S. Golden., Phys. Rev. 105, 604 (1957) (doi:
- GGA_K_GP85 (id=510): gamma-TFvW form by Ghosh and Parr
- S. K. Ghosh and R. G. Parr., J. Chem. Phys. 82, 3307 (1985) (doi:
10.1063/1.448229)
- S. K. Ghosh and R. G. Parr., J. Chem. Phys. 82, 3307 (1985) (doi:
- GGA_K_GR (id=508): gamma-TFvW form by Gazquez and Robles
- J. L. Gázquez and J. Robles., J. Chem. Phys. 76, 1467 (1982) (doi:
10.1063/1.443107)
- J. L. Gázquez and J. Robles., J. Chem. Phys. 76, 1467 (1982) (doi:
- GGA_K_LC94 (id=521): Lembarki & Chermette
- A. Lembarki and H. Chermette., Phys. Rev. A 50, 5328 (1994) (doi:
10.1103/PhysRevA.50.5328)
- A. Lembarki and H. Chermette., Phys. Rev. A 50, 5328 (1994) (doi:
- GGA_K_LGAP (id=620): LGAP by Constantin et al
- L. A. Constantin, E. Fabiano, S. Śmiga, and F. Della Sala., Phys. Rev. B 95, 115153 (2017) (doi:
10.1103/PhysRevB.95.115153)
- L. A. Constantin, E. Fabiano, S. Śmiga, and F. Della Sala., Phys. Rev. B 95, 115153 (2017) (doi:
- GGA_K_LGAP_GE (id=633): LGAP-GE by Constantin et al
- L. A. Constantin, E. Fabiano, S. Śmiga, and F. Della Sala., Phys. Rev. B 95, 115153 (2017) (doi:
10.1103/PhysRevB.95.115153)
- L. A. Constantin, E. Fabiano, S. Śmiga, and F. Della Sala., Phys. Rev. B 95, 115153 (2017) (doi:
- GGA_K_LIEB (id=505): TF-lambda-vW form by Lieb (l = 0.185909191)
- E. H. Lieb., Rev. Mod. Phys. 53, 603 (1981) (doi:
10.1103/RevModPhys.53.603)
- E. H. Lieb., Rev. Mod. Phys. 53, 603 (1981) (doi:
- GGA_K_LKT (id=613): Luo-Karasiev-Trickey GGA kinetic
- K. Luo, V. V. Karasiev, and S. B. Trickey., Phys. Rev. B 98, 041111 (2018) (doi:
10.1103/PhysRevB.98.041111)
- K. Luo, V. V. Karasiev, and S. B. Trickey., Phys. Rev. B 98, 041111 (2018) (doi:
- GGA_K_LLP (id=522): Lee, Lee & Parr
- H. Lee, C. Lee, and R. G. Parr., Phys. Rev. A 44, 768 (1991) (doi:
10.1103/PhysRevA.44.768)
- H. Lee, C. Lee, and R. G. Parr., Phys. Rev. A 44, 768 (1991) (doi:
- GGA_K_LUDENA (id=509): gamma-TFvW form by Ludena
- E. V. Ludeña. In F. B. Malik, editor, Cond. Matt. Theor., volume 1, 183. New York, 1986. Plenum.
- GGA_K_MEYER (id=57): Meyer, Wang, and Young
- A. Meyer, G. C. Wang, and W. H. Young., Z. Naturforsch. A 31, 898 (1976) (doi:
10.1515/zna-1976-0804)
- A. Meyer, G. C. Wang, and W. H. Young., Z. Naturforsch. A 31, 898 (1976) (doi:
- GGA_K_OL1 (id=512): Ou-Yang and Levy v.1
- H. Ou-Yang and M. Levy., Int. J. Quantum Chem. 40, 379 (1991) (doi:
10.1002/qua.560400309)
- H. Ou-Yang and M. Levy., Int. J. Quantum Chem. 40, 379 (1991) (doi:
- GGA_K_OL2 (id=513): Ou-Yang and Levy v.2
- H. Ou-Yang and M. Levy., Int. J. Quantum Chem. 40, 379 (1991) (doi:
10.1002/qua.560400309)
- H. Ou-Yang and M. Levy., Int. J. Quantum Chem. 40, 379 (1991) (doi:
- GGA_K_PBE2 (id=616): Three parameter PBE-like expansion
- V. V. Karasiev, S. B. Trickey, and F. E. Harris., J. Comput.-Aided Mater. Des. 13, 111–129 (2006) (doi:
10.1007/s10820-006-9019-8)
- V. V. Karasiev, S. B. Trickey, and F. E. Harris., J. Comput.-Aided Mater. Des. 13, 111–129 (2006) (doi:
- GGA_K_PBE3 (id=595): Three parameter PBE-like expansion
- V. V. Karasiev, S. B. Trickey, and F. E. Harris., J. Comput.-Aided Mater. Des. 13, 111–129 (2006) (doi:
10.1007/s10820-006-9019-8)
- V. V. Karasiev, S. B. Trickey, and F. E. Harris., J. Comput.-Aided Mater. Des. 13, 111–129 (2006) (doi:
- GGA_K_PBE4 (id=596): Four parameter PBE-like expansion
- V. V. Karasiev, S. B. Trickey, and F. E. Harris., J. Comput.-Aided Mater. Des. 13, 111–129 (2006) (doi:
10.1007/s10820-006-9019-8)
- V. V. Karasiev, S. B. Trickey, and F. E. Harris., J. Comput.-Aided Mater. Des. 13, 111–129 (2006) (doi:
- GGA_K_PEARSON (id=511): Pearson 1992
- D. J. Lacks and R. G. Gordon., J. Chem. Phys. 100, 4446 (1994) (doi:
10.1063/1.466274) - E. W. Pearson and R. G. Gordon., J. Chem. Phys. 82, 881 (1985) (doi:
10.1063/1.448516) - E. W. Pearson. Theory and application of the electron gas model. PhD thesis, Harvard University, 1983. URL: http://discovery.lib.harvard.edu/?itemid=|library/m/aleph|001176470.
- D. J. Lacks and R. G. Gordon., J. Chem. Phys. 100, 4446 (1994) (doi:
- GGA_K_PERDEW (id=517): Perdew
- J. P. Perdew., Phys. Lett. A 165, 79 (1992) (doi:
10.1016/0375-9601(92)91058-Y)
- J. P. Perdew., Phys. Lett. A 165, 79 (1992) (doi:
- GGA_K_PG1 (id=219): PG1 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala
- L. A. Constantin, E. Fabiano, and F. Della Sala., J. Phys. Chem. Lett. 9, 4385-4390 (2018) (doi:
10.1021/acs.jpclett.8b01926)
- L. A. Constantin, E. Fabiano, and F. Della Sala., J. Phys. Chem. Lett. 9, 4385-4390 (2018) (doi:
- GGA_K_RATIONAL_P (id=218): RATIONAL$^{p}$ by Lehtomaki and Lopez-Acevedo (by default $p=3/2$, $C_{2}=0.7687$)
- J. Lehtomäki and O. Lopez-Acevedo., Phys. Rev. B 100, 165111 (2019) (doi:
10.1103/PhysRevB.100.165111)
- J. Lehtomäki and O. Lopez-Acevedo., Phys. Rev. B 100, 165111 (2019) (doi:
- GGA_K_REVAPBE (id=55): revised APBE
- L. A. Constantin, E. Fabiano, S. Laricchia, and F. Della Sala., Phys. Rev. Lett. 106, 186406 (2011) (doi:
10.1103/PhysRevLett.106.186406)
- L. A. Constantin, E. Fabiano, S. Laricchia, and F. Della Sala., Phys. Rev. Lett. 106, 186406 (2011) (doi:
- GGA_K_REVAPBEINT (id=53): interpolated version of revAPBE
- GGA_K_TFVW (id=52): Thomas-Fermi plus von Weiszaecker correction
- C. F. von Weizsäcker., Z. Phys. 96, 431 (1935) (doi:
10.1007/BF01337700)
- C. F. von Weizsäcker., Z. Phys. 96, 431 (1935) (doi:
- GGA_K_TFVW_OPT (id=635): empirically optimized gamma-TFvW form
- GGA_K_THAKKAR (id=523): Thakkar 1992
- A. J. Thakkar., Phys. Rev. A 46, 6920 (1992) (doi:
10.1103/PhysRevA.46.6920)
- A. J. Thakkar., Phys. Rev. A 46, 6920 (1992) (doi:
- GGA_K_TKVLN (id=594): Trickey, Karasiev, and Vela
- S. B. Trickey, V. V. Karasiev, and A. Vela., Phys. Rev. B 84, 075146 (2011) (doi:
10.1103/PhysRevB.84.075146) - L. M. Ghiringhelli, I. P. Hamilton, and L. D. Site., J. Chem. Phys. 132, 014106 (2010) (doi:
10.1063/1.3280953)
- S. B. Trickey, V. V. Karasiev, and A. Vela., Phys. Rev. B 84, 075146 (2011) (doi:
- GGA_K_TW1 (id=187): Tran and Wesolowski set 1 (Table II)
- F. Tran and T. A. Wesołowski., Int. J. Quantum Chem. 89, 441 (2002) (doi:
10.1002/qua.10306)
- F. Tran and T. A. Wesołowski., Int. J. Quantum Chem. 89, 441 (2002) (doi:
- GGA_K_TW2 (id=188): Tran and Wesolowski set 2 (Table II)
- F. Tran and T. A. Wesołowski., Int. J. Quantum Chem. 89, 441 (2002) (doi:
10.1002/qua.10306)
- F. Tran and T. A. Wesołowski., Int. J. Quantum Chem. 89, 441 (2002) (doi:
- GGA_K_TW3 (id=189): Tran and Wesolowski set 3 (Table II)
- F. Tran and T. A. Wesołowski., Int. J. Quantum Chem. 89, 441 (2002) (doi:
10.1002/qua.10306)
- F. Tran and T. A. Wesołowski., Int. J. Quantum Chem. 89, 441 (2002) (doi:
- GGA_K_TW4 (id=190): Tran and Wesolowski set 4 (Table II)
- F. Tran and T. A. Wesołowski., Int. J. Quantum Chem. 89, 441 (2002) (doi:
10.1002/qua.10306)
- F. Tran and T. A. Wesołowski., Int. J. Quantum Chem. 89, 441 (2002) (doi:
- GGA_K_VJKS (id=519): Vitos, Johansson, Kollar, and Skriver
- L. Vitos, B. Johansson, J. Kollár, and H. L. Skriver., Phys. Rev. A 61, 052511 (2000) (doi:
10.1103/PhysRevA.61.052511)
- L. Vitos, B. Johansson, J. Kollár, and H. L. Skriver., Phys. Rev. A 61, 052511 (2000) (doi:
- GGA_K_VSK (id=518): Vitos, Skriver, and Kollar
- L. Vitos, H. L. Skriver, and J. Kollár., Phys. Rev. B 57, 12611 (1998) (doi:
10.1103/PhysRevB.57.12611)
- L. Vitos, H. L. Skriver, and J. Kollár., Phys. Rev. B 57, 12611 (1998) (doi:
- GGA_K_VT84F (id=619): VT84F by Karasiev et al
- V. V. Karasiev, D. Chakraborty, O. A. Shukruto, and S. B. Trickey., Phys. Rev. B 88, 161108 (2013) (doi:
10.1103/PhysRevB.88.161108)
- V. V. Karasiev, D. Chakraborty, O. A. Shukruto, and S. B. Trickey., Phys. Rev. B 88, 161108 (2013) (doi:
- GGA_K_VW (id=500): von Weiszaecker correction to Thomas-Fermi
- C. F. von Weizsäcker., Z. Phys. 96, 431 (1935) (doi:
10.1007/BF01337700)
- C. F. von Weizsäcker., Z. Phys. 96, 431 (1935) (doi:
- GGA_K_YT65 (id=503): TF-lambda-vW form by Yonei and Tomishima (l = 1/5)
- K. Yonei and Y. Tomishima., J. Phys. Soc. Jpn. 20, 1051 (1965) (doi:
10.1143/JPSJ.20.1051)
- K. Yonei and Y. Tomishima., J. Phys. Soc. Jpn. 20, 1051 (1965) (doi:
hybrid GGA functionals
hybrid GGA exchange
- HYB_GGA_X_CAM_S12G (id=646): Swart 2012 range-separated hybrid GGA exchange
- M. Swart., Chem. Phys. Lett. 580, 166 - 171 (2013) (doi:
10.1016/j.cplett.2013.06.045)
- M. Swart., Chem. Phys. Lett. 580, 166 - 171 (2013) (doi:
- HYB_GGA_X_CAM_S12H (id=647): Swart 2012 range-separated hybrid GGA exchange
- M. Swart., Chem. Phys. Lett. 580, 166 - 171 (2013) (doi:
10.1016/j.cplett.2013.06.045)
- M. Swart., Chem. Phys. Lett. 580, 166 - 171 (2013) (doi:
- HYB_GGA_X_N12_SX (id=81): Minnesota N12-SX exchange functional
- R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi:
10.1039/C2CP42576A)
- R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi:
- HYB_GGA_X_PBE_ERF_GWS (id=656): Short-range PBE (GWS) exchange (erfc) + long-range exact exchange
- E. Goll, H.-J. Werner, and H. Stoll., Phys. Chem. Chem. Phys. 7, 3917–3923 (2005) (doi:
10.1039/B509242F) - E. Goll, H.-J. Werner, H. Stoll, T. Leininger, P. Gori-Giorgi, and A. Savin., Chem. Phys. 329, 276–282 (2006) (doi:
10.1016/j.chemphys.2006.05.020)
- E. Goll, H.-J. Werner, and H. Stoll., Phys. Chem. Chem. Phys. 7, 3917–3923 (2005) (doi:
- HYB_GGA_X_S12H (id=496): Swart 2012 hybrid GGA exchange
- M. Swart., Chem. Phys. Lett. 580, 166 - 171 (2013) (doi:
10.1016/j.cplett.2013.06.045)
- M. Swart., Chem. Phys. Lett. 580, 166 - 171 (2013) (doi:
- HYB_GGA_X_SOGGA11_X (id=426): Hybrid based on SOGGA11 form
- R. Peverati and D. G. Truhlar., J. Chem. Phys. 135, 191102 (2011) (doi:
10.1063/1.3663871)
- R. Peverati and D. G. Truhlar., J. Chem. Phys. 135, 191102 (2011) (doi:
hybrid GGA exchange-correlation
- HYB_GGA_XC_APBE0 (id=607): Hybrid based on APBE
- HYB_GGA_XC_APF (id=409): APF hybrid functional
- HYB_GGA_XC_B1LYP (id=416): B1LYP
- C. Adamo and V. Barone., Chem. Phys. Lett. 274, 242 (1997) (doi:
10.1016/S0009-2614(97)00651-9)
- C. Adamo and V. Barone., Chem. Phys. Lett. 274, 242 (1997) (doi:
- HYB_GGA_XC_B1PW91 (id=417): B1PW91
- C. Adamo and V. Barone., Chem. Phys. Lett. 274, 242 (1997) (doi:
10.1016/S0009-2614(97)00651-9)
- C. Adamo and V. Barone., Chem. Phys. Lett. 274, 242 (1997) (doi:
- HYB_GGA_XC_B1WC (id=412): B1WC
- D. I. Bilc, R. Orlando, R. Shaltaf, G.-M. Rignanese, J. Íñiguez, and Ph. Ghosez., Phys. Rev. B 77, 165107 (2008) (doi:
10.1103/PhysRevB.77.165107)
- D. I. Bilc, R. Orlando, R. Shaltaf, G.-M. Rignanese, J. Íñiguez, and Ph. Ghosez., Phys. Rev. B 77, 165107 (2008) (doi:
- HYB_GGA_XC_B3LYP (id=402): B3LYP
- P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (doi:
10.1021/j100096a001)
- P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (doi:
- HYB_GGA_XC_B3LYP3 (id=394): B3LYP with VWN functional 3 instead of RPA
- P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (doi:
10.1021/j100096a001)
- P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (doi:
- HYB_GGA_XC_B3LYP5 (id=475): B3LYP with VWN functional 5 instead of RPA
- P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (doi:
10.1021/j100096a001)
- P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) (doi:
- HYB_GGA_XC_B3LYP_MCM1 (id=461): B3LYP-MCM1
- M. T. Caldeira and R. Custodio., J. Mol. Model. 25, 62 (2019) (doi:
10.1007/s00894-019-3952-4)
- M. T. Caldeira and R. Custodio., J. Mol. Model. 25, 62 (2019) (doi:
- HYB_GGA_XC_B3LYP_MCM2 (id=462): B3LYP-MCM2
- M. T. Caldeira and R. Custodio., J. Mol. Model. 25, 62 (2019) (doi:
10.1007/s00894-019-3952-4)
- M. T. Caldeira and R. Custodio., J. Mol. Model. 25, 62 (2019) (doi:
- HYB_GGA_XC_B3LYPS (id=459): B3LYP*
- M. Reiher, O. Salomon, and B. A. Hess., Theor. Chem. Acc. 107, 48-55 (2001) (doi:
10.1007/s00214-001-0300-3)
- M. Reiher, O. Salomon, and B. A. Hess., Theor. Chem. Acc. 107, 48-55 (2001) (doi:
- HYB_GGA_XC_B3P86 (id=403): B3P86
- Defined through Gaussian implementation.
- HYB_GGA_XC_B3P86_NWCHEM (id=315): B3P86, NWChem version
- Defined through NWChem implementation.
- HYB_GGA_XC_B3PW91 (id=401): The original (ACM, B3PW91) hybrid of Becke
- A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (doi:
10.1063/1.464913)
- A. D. Becke., J. Chem. Phys. 98, 5648 (1993) (doi:
- HYB_GGA_XC_B5050LYP (id=572): B5050LYP
- Y. Shao, M. Head-Gordon, and A. I. Krylov., J. Chem. Phys. 118, 4807-4818 (2003) (doi:
10.1063/1.1545679)
- Y. Shao, M. Head-Gordon, and A. I. Krylov., J. Chem. Phys. 118, 4807-4818 (2003) (doi:
- HYB_GGA_XC_B97 (id=407): Becke 97
- A. D. Becke., J. Chem. Phys. 107, 8554 (1997) (doi:
10.1063/1.475007)
- A. D. Becke., J. Chem. Phys. 107, 8554 (1997) (doi:
- HYB_GGA_XC_B97_1 (id=408): Becke 97-1
- F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy., J. Chem. Phys. 109, 6264 (1998) (doi:
10.1063/1.477267)
- F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy., J. Chem. Phys. 109, 6264 (1998) (doi:
- HYB_GGA_XC_B97_1P (id=266): version of B97 by Cohen and Handy
- A. J. Cohen and N. C. Handy., Chem. Phys. Lett. 316, 160 (2000) (doi:
10.1016/S0009-2614(99)01273-7)
- A. J. Cohen and N. C. Handy., Chem. Phys. Lett. 316, 160 (2000) (doi:
- HYB_GGA_XC_B97_2 (id=410): Becke 97-2
- P. J. Wilson, T. J. Bradley, and D. J. Tozer., J. Chem. Phys. 115, 9233 (2001) (doi:
10.1063/1.1412605)
- P. J. Wilson, T. J. Bradley, and D. J. Tozer., J. Chem. Phys. 115, 9233 (2001) (doi:
- HYB_GGA_XC_B97_3 (id=414): Becke 97-3
- T. W. Keal and D. J. Tozer., J. Chem. Phys. 123, 121103 (2005) (doi:
10.1063/1.2061227)
- T. W. Keal and D. J. Tozer., J. Chem. Phys. 123, 121103 (2005) (doi:
- HYB_GGA_XC_B97_K (id=413): Boese-Martin for Kinetics
- A. D. Boese and J. M. L. Martin., J. Chem. Phys. 121, 3405 (2004) (doi:
10.1063/1.1774975)
- A. D. Boese and J. M. L. Martin., J. Chem. Phys. 121, 3405 (2004) (doi:
- HYB_GGA_XC_BHANDH (id=435): BHandH i.e. BHLYP
- A. D. Becke., J. Chem. Phys. 98, 1372 (1993) (doi:
10.1063/1.464304) - Defined through Gaussian implementation.
- A. D. Becke., J. Chem. Phys. 98, 1372 (1993) (doi:
- HYB_GGA_XC_BHANDHLYP (id=436): BHandHLYP
- A. D. Becke., J. Chem. Phys. 98, 1372 (1993) (doi:
10.1063/1.464304) - Defined through Gaussian implementation.
- A. D. Becke., J. Chem. Phys. 98, 1372 (1993) (doi:
- HYB_GGA_XC_BLYP35 (id=499): BLYP35
- HYB_GGA_XC_CAM_B3LYP (id=433): CAM version of B3LYP
- T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393, 51 (2004) (doi:
10.1016/j.cplett.2004.06.011)
- T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393, 51 (2004) (doi:
- HYB_GGA_XC_CAM_O3LYP (id=395): CAM-O3LYP
- M. P. Bircher and U. Rothlisberger., J. Chem. Theory Comput. 14, 3184-3195 (2018) (doi:
10.1021/acs.jctc.8b00069)
- M. P. Bircher and U. Rothlisberger., J. Chem. Theory Comput. 14, 3184-3195 (2018) (doi:
- HYB_GGA_XC_CAM_PBEH (id=681): CAM hybrid screened exchange PBE version
- W. Chen, G. Miceli, G.-M. Rignanese, and A. Pasquarello., Phys. Rev. Mater. 2, 073803 (2018) (doi:
10.1103/PhysRevMaterials.2.073803)
- W. Chen, G. Miceli, G.-M. Rignanese, and A. Pasquarello., Phys. Rev. Mater. 2, 073803 (2018) (doi:
- HYB_GGA_XC_CAM_QTP_00 (id=490): CAM-B3LYP retuned using ionization potentials of water
- P. Verma and R. J. Bartlett., J. Chem. Phys. 140, 18A534 (2014) (doi:
10.1063/1.4871409)
- P. Verma and R. J. Bartlett., J. Chem. Phys. 140, 18A534 (2014) (doi:
- HYB_GGA_XC_CAM_QTP_01 (id=482): CAM-B3LYP retuned using ionization potentials of water
- Y. Jin and R. J. Bartlett., J. Chem. Phys. 145, 034107 (2016) (doi:
10.1063/1.4955497)
- Y. Jin and R. J. Bartlett., J. Chem. Phys. 145, 034107 (2016) (doi:
- HYB_GGA_XC_CAM_QTP_02 (id=491): CAM-B3LYP retuned using ionization potentials of water
- R. L. A. Haiduke and R. J. Bartlett., J. Chem. Phys. 148, 184106 (2018) (doi:
10.1063/1.5025723)
- R. L. A. Haiduke and R. J. Bartlett., J. Chem. Phys. 148, 184106 (2018) (doi:
- HYB_GGA_XC_CAMH_B3LYP (id=614): CAM version of B3LYP, tuned for TDDFT
- Y. Shao, Y. Mei, D. Sundholm, and V. R. I. Kaila., J. Chem. Theory Comput. 16, 587-600 (2020) (doi:
10.1021/acs.jctc.9b00823)
- Y. Shao, Y. Mei, D. Sundholm, and V. R. I. Kaila., J. Chem. Theory Comput. 16, 587-600 (2020) (doi:
- HYB_GGA_XC_CAMY_B3LYP (id=470): CAMY version of B3LYP
- M. Seth and T. Ziegler., J. Chem. Theory Comput. 8, 901-907 (2012) (doi:
10.1021/ct300006h)
- M. Seth and T. Ziegler., J. Chem. Theory Comput. 8, 901-907 (2012) (doi:
- HYB_GGA_XC_CAMY_BLYP (id=455): CAMY version of BLYP
- Y. Akinaga and S. Ten-no., Chem. Phys. Lett. 462, 348 (2008) (doi:
10.1016/j.cplett.2008.07.103)
- Y. Akinaga and S. Ten-no., Chem. Phys. Lett. 462, 348 (2008) (doi:
- HYB_GGA_XC_CAMY_PBEH (id=682): CAMY hybrid screened exchange PBE version
- W. Chen, G. Miceli, G.-M. Rignanese, and A. Pasquarello., Phys. Rev. Mater. 2, 073803 (2018) (doi:
10.1103/PhysRevMaterials.2.073803)
- W. Chen, G. Miceli, G.-M. Rignanese, and A. Pasquarello., Phys. Rev. Mater. 2, 073803 (2018) (doi:
- HYB_GGA_XC_CAP0 (id=477): Correct Asymptotic Potential hybrid
- J. Carmona-Espíndola, J. L. Gázquez, A. Vela, and S. B. Trickey., Theor. Chem. Acc. 135, 120 (2016) (doi:
10.1007/s00214-016-1864-2)
- J. Carmona-Espíndola, J. L. Gázquez, A. Vela, and S. B. Trickey., Theor. Chem. Acc. 135, 120 (2016) (doi:
- HYB_GGA_XC_CASE21 (id=390): CASE21: Constrained And Smoothed semi-Empirical 2021 functional
- Z. M. Sparrow, B. G. Ernst, T. K. Quady, and R. A. DiStasio., J. Phys. Chem. Lett. 13, 6896-6904 (2022) (doi:
10.1021/acs.jpclett.2c00643)
- Z. M. Sparrow, B. G. Ernst, T. K. Quady, and R. A. DiStasio., J. Phys. Chem. Lett. 13, 6896-6904 (2022) (doi:
- HYB_GGA_XC_EDF2 (id=476): EDF2
- C. Y. Lin, M. W. George, and P. M. W. Gill., Aust. J. Chem. 57, 365-370 (2004) (doi:
10.1071/CH03263)
- C. Y. Lin, M. W. George, and P. M. W. Gill., Aust. J. Chem. 57, 365-370 (2004) (doi:
- HYB_GGA_XC_HAPBE (id=608): Hybrid based in APBE and zvPBEloc
- HYB_GGA_XC_HFLYP (id=314): HF + LYP correlation
- C. Lee, W. Yang, and R. G. Parr., Phys. Rev. B 37, 785 (1988) (doi:
10.1103/PhysRevB.37.785) - B. Miehlich, A. Savin, H. Stoll, and H. Preuss., Chem. Phys. Lett. 157, 200 (1989) (doi:
10.1016/0009-2614(89)87234-3)
- C. Lee, W. Yang, and R. G. Parr., Phys. Rev. B 37, 785 (1988) (doi:
- HYB_GGA_XC_HJS_B88 (id=431): HJS hybrid screened exchange B88 version
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797)
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
- HYB_GGA_XC_HJS_B97X (id=432): HJS hybrid screened exchange B97x version
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797)
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
- HYB_GGA_XC_HJS_PBE (id=429): HJS hybrid screened exchange PBE version
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797)
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
- HYB_GGA_XC_HJS_PBE_SOL (id=430): HJS hybrid screened exchange PBE_SOL version
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797)
- T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
- HYB_GGA_XC_HPBEINT (id=472): hPBEint
- E. Fabiano, L. A. Constantin, and F. Della Sala., Int. J. Quantum Chem. 113, 673–682 (2013) (doi:
10.1002/qua.24042)
- E. Fabiano, L. A. Constantin, and F. Della Sala., Int. J. Quantum Chem. 113, 673–682 (2013) (doi:
- HYB_GGA_XC_HSE03 (id=427): HSE03
- J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 118, 8207 (2003) (doi:
10.1063/1.1564060) - J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 124, 219906 (2006) (doi:
10.1063/1.2204597)
- J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 118, 8207 (2003) (doi:
- HYB_GGA_XC_HSE06 (id=428): HSE06
- J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 118, 8207 (2003) (doi:
10.1063/1.1564060) - J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 124, 219906 (2006) (doi:
10.1063/1.2204597) - A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria., J. Chem. Phys. 125, 224106 (2006) (doi:
10.1063/1.2404663)
- J. Heyd, G. E. Scuseria, and M. Ernzerhof., J. Chem. Phys. 118, 8207 (2003) (doi:
- HYB_GGA_XC_HSE12 (id=479): HSE12
- J. E. Moussa, P. A. Schultz, and J. R. Chelikowsky., J. Chem. Phys. 136, 204117 (2012) (doi:
10.1063/1.4722993)
- J. E. Moussa, P. A. Schultz, and J. R. Chelikowsky., J. Chem. Phys. 136, 204117 (2012) (doi:
- HYB_GGA_XC_HSE12S (id=480): HSE12 (short-range version)
- J. E. Moussa, P. A. Schultz, and J. R. Chelikowsky., J. Chem. Phys. 136, 204117 (2012) (doi:
10.1063/1.4722993)
- J. E. Moussa, P. A. Schultz, and J. R. Chelikowsky., J. Chem. Phys. 136, 204117 (2012) (doi:
- HYB_GGA_XC_HSE_SOL (id=481): HSEsol
- L. Schimka, J. Harl, and G. Kresse., J. Chem. Phys. 134, 024116 (2011) (doi:
10.1063/1.3524336)
- L. Schimka, J. Harl, and G. Kresse., J. Chem. Phys. 134, 024116 (2011) (doi:
- HYB_GGA_XC_KMLYP (id=485): Kang-Musgrave hybrid
- J. K. Kang and C. B. Musgrave., J. Chem. Phys. 115, 11040-11051 (2001) (doi:
10.1063/1.1415079)
- J. K. Kang and C. B. Musgrave., J. Chem. Phys. 115, 11040-11051 (2001) (doi:
- HYB_GGA_XC_LB07 (id=589): Livshits and Baer, empirical functional also used for IP tuning
- E. Livshits and R. Baer., Phys. Chem. Chem. Phys. 9, 2932-2941 (2007) (doi:
10.1039/B617919C)
- E. Livshits and R. Baer., Phys. Chem. Chem. Phys. 9, 2932-2941 (2007) (doi:
- HYB_GGA_XC_LC_BLYP (id=400): LC version of BLYP
- Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao., J. Chem. Phys. 120, 8425-8433 (2004) (doi:
10.1063/1.1688752)
- Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao., J. Chem. Phys. 120, 8425-8433 (2004) (doi:
- HYB_GGA_XC_LC_BLYP_EA (id=625): LC version of BLYP for electron affinities
- L. N. Anderson, M. B. Oviedo, and B. M. Wong., J. Chem. Theory Comput. 13, 1656-1666 (2017) (doi:
10.1021/acs.jctc.6b01249) - Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao., J. Chem. Phys. 120, 8425-8433 (2004) (doi:
10.1063/1.1688752)
- L. N. Anderson, M. B. Oviedo, and B. M. Wong., J. Chem. Theory Comput. 13, 1656-1666 (2017) (doi:
- HYB_GGA_XC_LC_BLYPR (id=639): LC version of BLYP with correlation only in the short range
- W. Ai, W.-H. Fang, and N. Q. Su., J. Phys. Chem. Lett. 12, 1207-1213 (2021) (doi:
10.1021/acs.jpclett.0c03621)
- W. Ai, W.-H. Fang, and N. Q. Su., J. Phys. Chem. Lett. 12, 1207-1213 (2021) (doi:
- HYB_GGA_XC_LC_BOP (id=636): LC version of B88
- J.-W. Song, T. Hirosawa, T. Tsuneda, and K. Hirao., J. Chem. Phys. 126, 154105 (2007) (doi:
10.1063/1.2721532)
- J.-W. Song, T. Hirosawa, T. Tsuneda, and K. Hirao., J. Chem. Phys. 126, 154105 (2007) (doi:
- HYB_GGA_XC_LC_PBEOP (id=637): LC version of PBE
- Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao., J. Chem. Phys. 120, 8425-8433 (2004) (doi:
10.1063/1.1688752)
- Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao., J. Chem. Phys. 120, 8425-8433 (2004) (doi:
- HYB_GGA_XC_LC_QTP (id=492): CAM-B3LYP retuned using ionization potentials of water
- R. L. A. Haiduke and R. J. Bartlett., J. Chem. Phys. 148, 184106 (2018) (doi:
10.1063/1.5025723)
- R. L. A. Haiduke and R. J. Bartlett., J. Chem. Phys. 148, 184106 (2018) (doi:
- HYB_GGA_XC_LC_VV10 (id=469): Vydrov and Van Voorhis
- O. A. Vydrov and T. Van Voorhis., J. Chem. Phys. 133, 244103 (2010) (doi:
10.1063/1.3521275)
- O. A. Vydrov and T. Van Voorhis., J. Chem. Phys. 133, 244103 (2010) (doi:
- HYB_GGA_XC_LC_WPBE (id=478): Long-range corrected PBE (LC-wPBE) by Vydrov and Scuseria
- O. A. Vydrov and G. E. Scuseria., J. Chem. Phys. 125, 234109 (2006) (doi:
10.1063/1.2409292)
- O. A. Vydrov and G. E. Scuseria., J. Chem. Phys. 125, 234109 (2006) (doi:
- HYB_GGA_XC_LC_WPBE08_WHS (id=488): Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria
- E. Weintraub, T. M. Henderson, and G. E. Scuseria., J. Chem. Theory Comput. 5, 754-762 (2009) (doi:
10.1021/ct800530u) - T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797)
- E. Weintraub, T. M. Henderson, and G. E. Scuseria., J. Chem. Theory Comput. 5, 754-762 (2009) (doi:
- HYB_GGA_XC_LC_WPBE_WHS (id=486): Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria
- E. Weintraub, T. M. Henderson, and G. E. Scuseria., J. Chem. Theory Comput. 5, 754-762 (2009) (doi:
10.1021/ct800530u) - T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797)
- E. Weintraub, T. M. Henderson, and G. E. Scuseria., J. Chem. Theory Comput. 5, 754-762 (2009) (doi:
- HYB_GGA_XC_LC_WPBEH_WHS (id=487): Long-range corrected short-range hybrid PBE (LC-wPBE) by Weintraub, Henderson and Scuseria
- E. Weintraub, T. M. Henderson, and G. E. Scuseria., J. Chem. Theory Comput. 5, 754-762 (2009) (doi:
10.1021/ct800530u) - T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797)
- E. Weintraub, T. M. Henderson, and G. E. Scuseria., J. Chem. Theory Comput. 5, 754-762 (2009) (doi:
- HYB_GGA_XC_LC_WPBESOL_WHS (id=489): Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria
- E. Weintraub, T. M. Henderson, and G. E. Scuseria., J. Chem. Theory Comput. 5, 754-762 (2009) (doi:
10.1021/ct800530u) - T. M. Henderson, B. G. Janesko, and G. E. Scuseria., J. Chem. Phys. 128, 194105 (2008) (doi:
10.1063/1.2921797)
- E. Weintraub, T. M. Henderson, and G. E. Scuseria., J. Chem. Theory Comput. 5, 754-762 (2009) (doi:
- HYB_GGA_XC_LCY_BLYP (id=468): LCY version of BLYP
- Y. Akinaga and S. Ten-no., Chem. Phys. Lett. 462, 348 (2008) (doi:
10.1016/j.cplett.2008.07.103) - M. Seth, T. Ziegler, M. Steinmetz, and S. Grimme., J. Chem. Theory Comput. 9, 2286-2299 (2013) (doi:
10.1021/ct301112m)
- Y. Akinaga and S. Ten-no., Chem. Phys. Lett. 462, 348 (2008) (doi:
- HYB_GGA_XC_LCY_PBE (id=467): LCY version of PBE
- M. Seth and T. Ziegler., J. Chem. Theory Comput. 8, 901-907 (2012) (doi:
10.1021/ct300006h) - M. Seth, T. Ziegler, M. Steinmetz, and S. Grimme., J. Chem. Theory Comput. 9, 2286-2299 (2013) (doi:
10.1021/ct301112m)
- M. Seth and T. Ziegler., J. Chem. Theory Comput. 8, 901-907 (2012) (doi:
- HYB_GGA_XC_LRC_WPBE (id=473): Long-range corrected PBE (LRC-wPBE) by Rohrdanz, Martins and Herbert
- M. A. Rohrdanz, K. M. Martins, and J. M. Herbert., J. Chem. Phys. 130, 054112 (2009) (doi:
10.1063/1.3073302)
- M. A. Rohrdanz, K. M. Martins, and J. M. Herbert., J. Chem. Phys. 130, 054112 (2009) (doi:
- HYB_GGA_XC_LRC_WPBEH (id=465): Long-range corrected short-range hybrid PBE (LRC-wPBEh) by Rohrdanz, Martins and Herbert
- M. A. Rohrdanz, K. M. Martins, and J. M. Herbert., J. Chem. Phys. 130, 054112 (2009) (doi:
10.1063/1.3073302)
- M. A. Rohrdanz, K. M. Martins, and J. M. Herbert., J. Chem. Phys. 130, 054112 (2009) (doi:
- HYB_GGA_XC_MB3LYP_RC04 (id=437): B3LYP with RC04 LDA
- V. Tognetti, P. Cortona, and C. Adamo., Chem. Phys. Lett. 439, 381 (2007) (doi:
10.1016/j.cplett.2007.03.081)
- V. Tognetti, P. Cortona, and C. Adamo., Chem. Phys. Lett. 439, 381 (2007) (doi:
- HYB_GGA_XC_MCAM_B3LYP (id=640): Modified CAM-B3LYP by Day, Nguyen and Pachter
- P. N. Day, K. A. Nguyen, and R. Pachter., J. Chem. Phys. 125, 094103 (2006) (doi:
10.1063/1.2338031)
- P. N. Day, K. A. Nguyen, and R. Pachter., J. Chem. Phys. 125, 094103 (2006) (doi:
- HYB_GGA_XC_MPW1K (id=405): mPW1K
- B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar., J. Phys. Chem. A 104, 4811 (2000) (doi:
10.1021/jp000497z)
- B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar., J. Phys. Chem. A 104, 4811 (2000) (doi:
- HYB_GGA_XC_MPW1LYP (id=483): mPW1LYP
- C. Adamo and V. Barone., J. Chem. Phys. 108, 664 (1998) (doi:
10.1063/1.475428)
- C. Adamo and V. Barone., J. Chem. Phys. 108, 664 (1998) (doi:
- HYB_GGA_XC_MPW1PBE (id=484): mPW1PBE
- C. Adamo and V. Barone., J. Chem. Phys. 108, 664 (1998) (doi:
10.1063/1.475428)
- C. Adamo and V. Barone., J. Chem. Phys. 108, 664 (1998) (doi:
- HYB_GGA_XC_MPW1PW (id=418): mPW1PW
- C. Adamo and V. Barone., J. Chem. Phys. 108, 664 (1998) (doi:
10.1063/1.475428)
- C. Adamo and V. Barone., J. Chem. Phys. 108, 664 (1998) (doi:
- HYB_GGA_XC_MPW3LYP (id=419): MPW3LYP
- Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 108, 6908 (2004) (doi:
10.1021/jp048147q)
- Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 108, 6908 (2004) (doi:
- HYB_GGA_XC_MPW3PW (id=415): MPW3PW of Adamo & Barone
- C. Adamo and V. Barone., J. Chem. Phys. 108, 664 (1998) (doi:
10.1063/1.475428)
- C. Adamo and V. Barone., J. Chem. Phys. 108, 664 (1998) (doi:
- HYB_GGA_XC_MPWLYP1M (id=453): MPW with 1 par. for metals/LYP
- N. E. Schultz, Y. Zhao, and D. G. Truhlar., J. Phys. Chem. A 109, 11127 (2005) (doi:
10.1021/jp0539223)
- N. E. Schultz, Y. Zhao, and D. G. Truhlar., J. Phys. Chem. A 109, 11127 (2005) (doi:
- HYB_GGA_XC_O3LYP (id=404): O3LYP
- W.-M. Hoe, A. J. Cohen, and N. C. Handy., Chem. Phys. Lett. 341, 319–328 (2001) (doi:
10.1016/S0009-2614(01)00581-4) - A. J. Cohen and N. C. Handy., Mol. Phys. 99, 607 (2001) (doi:
10.1080/00268970010023435)
- W.-M. Hoe, A. J. Cohen, and N. C. Handy., Chem. Phys. Lett. 341, 319–328 (2001) (doi:
- HYB_GGA_XC_OPB3LYP (id=386): opB3LYP: B3LYP reoptimized in 6-311++G(2d,2p) basis set
- L. Lu., Int. J. Quantum Chem. 115, 502–509 (2015) (doi:
10.1002/qua.24876)
- L. Lu., Int. J. Quantum Chem. 115, 502–509 (2015) (doi:
- HYB_GGA_XC_PBE0_13 (id=456): PBE0-1/3
- P. Cortona., J. Chem. Phys. 136, 086101 (2012) (doi:
10.1063/1.3690462)
- P. Cortona., J. Chem. Phys. 136, 086101 (2012) (doi:
- HYB_GGA_XC_PBE38 (id=393): PBE38: PBE0 with 3/8 = 37.5% exact exchange
- S. Grimme, J. Antony, S. Ehrlich, and H. Krieg., J. Chem. Phys. 132, 154104 (2010) (doi:
10.1063/1.3382344)
- S. Grimme, J. Antony, S. Ehrlich, and H. Krieg., J. Chem. Phys. 132, 154104 (2010) (doi:
- HYB_GGA_XC_PBE50 (id=290): PBE50
- Y. A. Bernard, Y. Shao, and A. I. Krylov., J. Chem. Phys. 136, 204103 (2012) (doi:
10.1063/1.4714499)
- Y. A. Bernard, Y. Shao, and A. I. Krylov., J. Chem. Phys. 136, 204103 (2012) (doi:
- HYB_GGA_XC_PBE_2X (id=392): PBE-2X: PBE0 with 56% exact exchange
- D. N. Tahchieva, D. Bakowies, R. Ramakrishnan, and O. A. von Lilienfeld., J. Chem. Theory Comput. 14, 4806-4817 (2018) (doi:
10.1021/acs.jctc.8b00174)
- D. N. Tahchieva, D. Bakowies, R. Ramakrishnan, and O. A. von Lilienfeld., J. Chem. Theory Comput. 14, 4806-4817 (2018) (doi:
- HYB_GGA_XC_PBE_MOL0 (id=273): PBEmol0
- J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela., J. Chem. Phys. 136, 104108 (2012) (doi:
10.1063/1.3691197)
- J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela., J. Chem. Phys. 136, 104108 (2012) (doi:
- HYB_GGA_XC_PBE_MOLB0 (id=276): PBEmolbeta0
- J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela., J. Chem. Phys. 136, 104108 (2012) (doi:
10.1063/1.3691197)
- J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela., J. Chem. Phys. 136, 104108 (2012) (doi:
- HYB_GGA_XC_PBE_SOL0 (id=274): PBEsol0
- J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela., J. Chem. Phys. 136, 104108 (2012) (doi:
10.1063/1.3691197)
- J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela., J. Chem. Phys. 136, 104108 (2012) (doi:
- HYB_GGA_XC_PBEB0 (id=275): PBEbeta0
- J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela., J. Chem. Phys. 136, 104108 (2012) (doi:
10.1063/1.3691197)
- J. M. del Campo, J. L. Gázquez, S. B. Trickey, and A. Vela., J. Chem. Phys. 136, 104108 (2012) (doi:
- HYB_GGA_XC_PBEH (id=406): PBEH (PBE0)
- C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (doi:
10.1063/1.478522) - M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (doi:
10.1063/1.478401)
- C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (doi:
- HYB_GGA_XC_QTP17 (id=460): Global hybrid for vertical ionization potentials
- Y. Jin and R. J. Bartlett., J. Chem. Phys. 149, 064111 (2018) (doi:
10.1063/1.5038434)
- Y. Jin and R. J. Bartlett., J. Chem. Phys. 149, 064111 (2018) (doi:
- HYB_GGA_XC_RCAM_B3LYP (id=610): Similar to CAM-B3LYP, but trying to reduce the many-electron self-interaction
- A. J. Cohen, P. Mori-Sánchez, and W. Yang., J. Chem. Phys. 126, 191109 (2007) (doi:
10.1063/1.2741248)
- A. J. Cohen, P. Mori-Sánchez, and W. Yang., J. Chem. Phys. 126, 191109 (2007) (doi:
- HYB_GGA_XC_RELPBE0 (id=325): relPBE0 a.k.a. relPBE: PBE0 refitted for actinide compounds
- A. Mitrofanov, N. Andreadi, V. Korolev, and S. Kalmykov., J. Chem. Phys. 155, 161103 (2021) (doi:
10.1063/5.0067631)
- A. Mitrofanov, N. Andreadi, V. Korolev, and S. Kalmykov., J. Chem. Phys. 155, 161103 (2021) (doi:
- HYB_GGA_XC_REVB3LYP (id=454): Revised B3LYP
- L. Lu, H. Hu, H. Hou, and B. Wang., Comput. Theor. Chem. 1015, 64 (2013) (doi:
10.1016/j.comptc.2013.04.009)
- L. Lu, H. Hu, H. Hou, and B. Wang., Comput. Theor. Chem. 1015, 64 (2013) (doi:
- HYB_GGA_XC_SB98_1A (id=420): SB98 (1a)
- H. L. Schmider and A. D. Becke., J. Chem. Phys. 108, 9624 (1998) (doi:
10.1063/1.476438)
- H. L. Schmider and A. D. Becke., J. Chem. Phys. 108, 9624 (1998) (doi:
- HYB_GGA_XC_SB98_1B (id=421): SB98 (1b)
- H. L. Schmider and A. D. Becke., J. Chem. Phys. 108, 9624 (1998) (doi:
10.1063/1.476438)
- H. L. Schmider and A. D. Becke., J. Chem. Phys. 108, 9624 (1998) (doi:
- HYB_GGA_XC_SB98_1C (id=422): SB98 (1c)
- H. L. Schmider and A. D. Becke., J. Chem. Phys. 108, 9624 (1998) (doi:
10.1063/1.476438)
- H. L. Schmider and A. D. Becke., J. Chem. Phys. 108, 9624 (1998) (doi:
- HYB_GGA_XC_SB98_2A (id=423): SB98 (2a)
- H. L. Schmider and A. D. Becke., J. Chem. Phys. 108, 9624 (1998) (doi:
10.1063/1.476438)
- H. L. Schmider and A. D. Becke., J. Chem. Phys. 108, 9624 (1998) (doi:
- HYB_GGA_XC_SB98_2B (id=424): SB98 (2b)
- H. L. Schmider and A. D. Becke., J. Chem. Phys. 108, 9624 (1998) (doi:
10.1063/1.476438)
- H. L. Schmider and A. D. Becke., J. Chem. Phys. 108, 9624 (1998) (doi:
- HYB_GGA_XC_SB98_2C (id=425): SB98 (2c)
- H. L. Schmider and A. D. Becke., J. Chem. Phys. 108, 9624 (1998) (doi:
10.1063/1.476438)
- H. L. Schmider and A. D. Becke., J. Chem. Phys. 108, 9624 (1998) (doi:
- HYB_GGA_XC_TUNED_CAM_B3LYP (id=434): CAM version of B3LYP, tuned for excitations and properties
- K. Okuno, Y. Shigeta, R. Kishi, H. Miyasaka, and M. Nakano., J. Photochem. Photobiol., A 235, 29 (2012) (doi:
10.1016/j.jphotochem.2012.03.003)
- K. Okuno, Y. Shigeta, R. Kishi, H. Miyasaka, and M. Nakano., J. Photochem. Photobiol., A 235, 29 (2012) (doi:
- HYB_GGA_XC_WB97 (id=463): wB97 range-separated functional
- J.-D. Chai and M. Head-Gordon., J. Chem. Phys. 128, 084106 (2008) (doi:
10.1063/1.2834918)
- J.-D. Chai and M. Head-Gordon., J. Chem. Phys. 128, 084106 (2008) (doi:
- HYB_GGA_XC_WB97X (id=464): wB97X range-separated functional
- J.-D. Chai and M. Head-Gordon., J. Chem. Phys. 128, 084106 (2008) (doi:
10.1063/1.2834918)
- J.-D. Chai and M. Head-Gordon., J. Chem. Phys. 128, 084106 (2008) (doi:
- HYB_GGA_XC_WB97X_D (id=471): wB97X-D range-separated functional
- J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (doi:
10.1039/B810189B)
- J.-D. Chai and M. Head-Gordon., Phys. Chem. Chem. Phys. 10, 6615-6620 (2008) (doi:
- HYB_GGA_XC_WB97X_D3 (id=399): wB97X-D3 range-separated functional
- Y.-S. Lin, G.-D. Li, S.-P. Mao, and J.-D. Chai., J. Chem. Theory Comput. 9, 263-272 (2013) (doi:
10.1021/ct300715s)
- Y.-S. Lin, G.-D. Li, S.-P. Mao, and J.-D. Chai., J. Chem. Theory Comput. 9, 263-272 (2013) (doi:
- HYB_GGA_XC_WB97X_V (id=466): wB97X-V range-separated functional
- N. Mardirossian and M. Head-Gordon., Phys. Chem. Chem. Phys. 16, 9904-9924 (2014) (doi:
10.1039/C3CP54374A)
- N. Mardirossian and M. Head-Gordon., Phys. Chem. Chem. Phys. 16, 9904-9924 (2014) (doi:
- HYB_GGA_XC_WC04 (id=611): hybrid fitted to carbon NMR shifts
- K. W. Wiitala, T. R. Hoye, and C. J. Cramer., J. Chem. Theory Comput. 2, 1085-1092 (2006) (doi:
10.1021/ct6001016)
- K. W. Wiitala, T. R. Hoye, and C. J. Cramer., J. Chem. Theory Comput. 2, 1085-1092 (2006) (doi:
- HYB_GGA_XC_WHPBE0 (id=615): Long-range corrected short-range hybrid PBE (whPBE0) by Shao et al
- Y. Shao, Y. Mei, D. Sundholm, and V. R. I. Kaila., J. Chem. Theory Comput. 16, 587-600 (2020) (doi:
10.1021/acs.jctc.9b00823)
- Y. Shao, Y. Mei, D. Sundholm, and V. R. I. Kaila., J. Chem. Theory Comput. 16, 587-600 (2020) (doi:
- HYB_GGA_XC_WP04 (id=612): hybrid fitted to proton NMR shifts
- K. W. Wiitala, T. R. Hoye, and C. J. Cramer., J. Chem. Theory Comput. 2, 1085-1092 (2006) (doi:
10.1021/ct6001016)
- K. W. Wiitala, T. R. Hoye, and C. J. Cramer., J. Chem. Theory Comput. 2, 1085-1092 (2006) (doi:
- HYB_GGA_XC_X3LYP (id=411): X3LYP
- X. Xu and W. A. Goddard., Proc. Natl. Acad. Sci. U. S. A. 101, 2673 (2004) (doi:
10.1073/pnas.0308730100)
- X. Xu and W. A. Goddard., Proc. Natl. Acad. Sci. U. S. A. 101, 2673 (2004) (doi:
meta-GGA functionals
meta-GGA exchange
- MGGA_X_2D_JS17 (id=609): JS17 meta-GGA for 2D
- S. Jana and P. Samal., J. Phys. Chem. A 121, 4804-4811 (2017) (doi:
10.1021/acs.jpca.7b03686)
- S. Jana and P. Samal., J. Phys. Chem. A 121, 4804-4811 (2017) (doi:
- MGGA_X_2D_PRHG07 (id=210): Pittalis-Rasanen-Helbig-Gross 2007
- S. Pittalis, E. Räsänen, N. Helbig, and E. K. U. Gross., Phys. Rev. B 76, 235314 (2007) (doi:
10.1103/PhysRevB.76.235314)
- S. Pittalis, E. Räsänen, N. Helbig, and E. K. U. Gross., Phys. Rev. B 76, 235314 (2007) (doi:
- MGGA_X_2D_PRHG07_PRP10 (id=211): PRHG07 with Pittalis-Rasanen-Proetto 2010 correction
- S. Pittalis, E. Räsänen, N. Helbig, and E. K. U. Gross., Phys. Rev. B 76, 235314 (2007) (doi:
10.1103/PhysRevB.76.235314) - S. Pittalis, E. Räsänen, and C. R. Proetto., Phys. Rev. B 81, 115108 (2010) (doi:
10.1103/PhysRevB.81.115108)
- S. Pittalis, E. Räsänen, N. Helbig, and E. K. U. Gross., Phys. Rev. B 76, 235314 (2007) (doi:
- MGGA_X_B00 (id=284): Becke 2000
- A. D. Becke., J. Chem. Phys. 112, 4020-4026 (2000) (doi:
10.1063/1.480951)
- A. D. Becke., J. Chem. Phys. 112, 4020-4026 (2000) (doi:
- MGGA_X_BJ06 (id=207): Becke & Johnson 06
- A. D. Becke and E. R. Johnson., J. Chem. Phys. 124, 221101 (2006) (doi:
10.1063/1.2213970)
- A. D. Becke and E. R. Johnson., J. Chem. Phys. 124, 221101 (2006) (doi:
- MGGA_X_BLOC (id=244): functional with balanced localization
- L. A. Constantin, E. Fabiano, and F. Della Sala., J. Chem. Theory Comput. 9, 2256 (2013) (doi:
10.1021/ct400148r)
- L. A. Constantin, E. Fabiano, and F. Della Sala., J. Chem. Theory Comput. 9, 2256 (2013) (doi:
- MGGA_X_BR89 (id=206): Becke-Roussel 89, gamma = 0.8
- A. D. Becke and M. R. Roussel., Phys. Rev. A 39, 3761 (1989) (doi:
10.1103/PhysRevA.39.3761)
- A. D. Becke and M. R. Roussel., Phys. Rev. A 39, 3761 (1989) (doi:
- MGGA_X_BR89_1 (id=214): Becke-Roussel 89, gamma = 1.0
- A. D. Becke and M. R. Roussel., Phys. Rev. A 39, 3761 (1989) (doi:
10.1103/PhysRevA.39.3761)
- A. D. Becke and M. R. Roussel., Phys. Rev. A 39, 3761 (1989) (doi:
- MGGA_X_BR89_EXPLICIT (id=586): Becke-Roussel 89 with an explicit inversion of x(y), gamma = 0.8
- A. D. Becke and M. R. Roussel., Phys. Rev. A 39, 3761 (1989) (doi:
10.1103/PhysRevA.39.3761) - E. Proynov, Z. Gan, and J. Kong., Chem. Phys. Lett. 455, 103 - 109 (2008) (doi:
10.1016/j.cplett.2008.02.039)
- A. D. Becke and M. R. Roussel., Phys. Rev. A 39, 3761 (1989) (doi:
- MGGA_X_BR89_EXPLICIT_1 (id=602): Becke-Roussel 89 with an explicit inversion of x(y), gamma = 1.0
- A. D. Becke and M. R. Roussel., Phys. Rev. A 39, 3761 (1989) (doi:
10.1103/PhysRevA.39.3761) - E. Proynov, Z. Gan, and J. Kong., Chem. Phys. Lett. 455, 103 - 109 (2008) (doi:
10.1016/j.cplett.2008.02.039)
- A. D. Becke and M. R. Roussel., Phys. Rev. A 39, 3761 (1989) (doi:
- MGGA_X_EDMGGA (id=686): Tao 2001
- J. Tao., J. Chem. Phys. 115, 3519-3530 (2001) (doi:
10.1063/1.1388047)
- J. Tao., J. Chem. Phys. 115, 3519-3530 (2001) (doi:
- MGGA_X_EEL (id=326): Exact exchange-like exchange of Aschebrock et al
- MGGA_X_FT98 (id=319): Filatov and Thiel 1998 meta-GGA exchange
- M. Filatov and W. Thiel., Phys. Rev. A 57, 189–199 (1998) (doi:
10.1103/PhysRevA.57.189)
- M. Filatov and W. Thiel., Phys. Rev. A 57, 189–199 (1998) (doi:
- MGGA_X_GDME_0 (id=689): Generalized density-matrix with a=0
- R. M. Koehl, G. K. Odom, and G. E. Scuseria., Mol. Phys. 87, 835-843 (1996) (doi:
10.1080/00268979600100561)
- R. M. Koehl, G. K. Odom, and G. E. Scuseria., Mol. Phys. 87, 835-843 (1996) (doi:
- MGGA_X_GDME_KOS (id=690): Generalized density-matrix with a=0.00638
- R. M. Koehl, G. K. Odom, and G. E. Scuseria., Mol. Phys. 87, 835-843 (1996) (doi:
10.1080/00268979600100561)
- R. M. Koehl, G. K. Odom, and G. E. Scuseria., Mol. Phys. 87, 835-843 (1996) (doi:
- MGGA_X_GDME_NV (id=687): Generalized density-matrix with a=1/2
- J. W. Negele and D. Vautherin., Phys. Rev. C 5, 1472–1493 (1972) (doi:
10.1103/PhysRevC.5.1472) - R. M. Koehl, G. K. Odom, and G. E. Scuseria., Mol. Phys. 87, 835-843 (1996) (doi:
10.1080/00268979600100561)
- J. W. Negele and D. Vautherin., Phys. Rev. C 5, 1472–1493 (1972) (doi:
- MGGA_X_GDME_VT (id=691): Varied-terms (VT) mGGA of Koehl, Odom, and Scuseria
- R. M. Koehl, G. K. Odom, and G. E. Scuseria., Mol. Phys. 87, 835-843 (1996) (doi:
10.1080/00268979600100561)
- R. M. Koehl, G. K. Odom, and G. E. Scuseria., Mol. Phys. 87, 835-843 (1996) (doi:
- MGGA_X_GVT4 (id=204): GVT4 (X part of VSXC)
- T. V. Voorhis and G. E. Scuseria., J. Chem. Phys. 109, 400 (1998) (doi:
10.1063/1.476577)
- T. V. Voorhis and G. E. Scuseria., J. Chem. Phys. 109, 400 (1998) (doi:
- MGGA_X_GX (id=575): GX functional of Loos
- P.-F. Loos., J. Chem. Phys. 146, 114108 (2017) (doi:
10.1063/1.4978409)
- P.-F. Loos., J. Chem. Phys. 146, 114108 (2017) (doi:
- MGGA_X_HLTA (id=698): Half-and-half meta-LDAized LDA exchange by Lehtola and Marques
- S. Lehtola and M. A. L. Marques., J. Chem. Theory Comput. 17, 943-948 (2021) (doi:
10.1021/acs.jctc.0c01147)
- S. Lehtola and M. A. L. Marques., J. Chem. Theory Comput. 17, 943-948 (2021) (doi:
- MGGA_X_JK (id=256): Jemmer-Knowles meta-GGA exchange
- P. Jemmer and P. J. Knowles., Phys. Rev. A 51, 3571–3575 (1995) (doi:
10.1103/PhysRevA.51.3571)
- P. Jemmer and P. J. Knowles., Phys. Rev. A 51, 3571–3575 (1995) (doi:
- MGGA_X_KTBM_0 (id=735): KTBM learned exchange - 0
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_1 (id=736): KTBM learned exchange - 1
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_10 (id=745): KTBM learned exchange - 10
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_11 (id=746): KTBM learned exchange - 11
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_12 (id=747): KTBM learned exchange - 12
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_13 (id=748): KTBM learned exchange - 13
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_14 (id=749): KTBM learned exchange - 14
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_15 (id=750): KTBM learned exchange - 15
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_16 (id=751): KTBM learned exchange - 16
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_17 (id=752): KTBM learned exchange - 17
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_18 (id=753): KTBM learned exchange - 18
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_19 (id=754): KTBM learned exchange - 19
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_2 (id=737): KTBM learned exchange - 2
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_20 (id=755): KTBM learned exchange - 20
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_21 (id=756): KTBM learned exchange - 21
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_22 (id=757): KTBM learned exchange - 22
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_23 (id=758): KTBM learned exchange - 23
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_24 (id=759): KTBM learned exchange - 24
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_3 (id=738): KTBM learned exchange - 3
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_4 (id=739): KTBM learned exchange - 4
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_5 (id=740): KTBM learned exchange - 5
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_6 (id=741): KTBM learned exchange - 6
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_7 (id=742): KTBM learned exchange - 7
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_8 (id=743): KTBM learned exchange - 8
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_9 (id=744): KTBM learned exchange - 9
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_KTBM_GAP (id=760): KTBM learned exchange - GAP
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
10.1063/5.0098787)
- P. Kovács, F. Tran, P. Blaha, and G. K. H. Madsen., J. Chem. Phys. 157, 094110 (2022) (doi:
- MGGA_X_LAK (id=342): Lebeda-Aschebrock-Kummel meta-GGA exchange
- T. Lebeda, T. Aschebrock, and S. Kümmel., Phys. Rev. Lett. 133, 136402 (2024) (doi:
10.1103/PhysRevLett.133.136402)
- T. Lebeda, T. Aschebrock, and S. Kümmel., Phys. Rev. Lett. 133, 136402 (2024) (doi:
- MGGA_X_LTA (id=201): Local tau approximation
- M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 111, 911 (1999) (doi:
10.1063/1.479374)
- M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 111, 911 (1999) (doi:
- MGGA_X_M06_L (id=203): Minnesota M06-L exchange functional
- Y. Zhao and D. G. Truhlar., J. Chem. Phys. 125, 194101 (2006) (doi:
10.1063/1.2370993)
- Y. Zhao and D. G. Truhlar., J. Chem. Phys. 125, 194101 (2006) (doi:
- MGGA_X_M11_L (id=226): Minnesota M11-L exchange functional
- R. Peverati and D. G. Truhlar., J. Phys. Chem. Lett. 3, 117 (2012) (doi:
10.1021/jz201525m)
- R. Peverati and D. G. Truhlar., J. Phys. Chem. Lett. 3, 117 (2012) (doi:
- MGGA_X_MBEEF (id=249): mBEEF exchange
- J. Wellendorff, K. T. Lundgaard, K. W. Jacobsen, and T. Bligaard., J. Chem. Phys. 140, 144107 (2014) (doi:
10.1063/1.4870397)
- J. Wellendorff, K. T. Lundgaard, K. W. Jacobsen, and T. Bligaard., J. Chem. Phys. 140, 144107 (2014) (doi:
- MGGA_X_MBEEFVDW (id=250): mBEEF-vdW exchange
- K. T. Lundgaard, J. Wellendorff, J. Voss, K. W. Jacobsen, and T. Bligaard., Phys. Rev. B 93, 235162 (2016) (doi:
10.1103/PhysRevB.93.235162)
- K. T. Lundgaard, J. Wellendorff, J. Voss, K. W. Jacobsen, and T. Bligaard., Phys. Rev. B 93, 235162 (2016) (doi:
- MGGA_X_MBR (id=716): modified Becke-Roussel by Patra et al
- A. Patra, S. Jana, H. Myneni, and P. Samal., Phys. Chem. Chem. Phys. 21, 19639-19650 (2019) (doi:
10.1039/C9CP03356D)
- A. Patra, S. Jana, H. Myneni, and P. Samal., Phys. Chem. Chem. Phys. 21, 19639-19650 (2019) (doi:
- MGGA_X_MBRXC_BG (id=696): Modified Becke-Roussel for band gaps - cuspless hole
- B. Patra, S. Jana, L. A. Constantin, and P. Samal., Phys. Rev. B 100, 045147 (2019) (doi:
10.1103/PhysRevB.100.045147)
- B. Patra, S. Jana, L. A. Constantin, and P. Samal., Phys. Rev. B 100, 045147 (2019) (doi:
- MGGA_X_MBRXH_BG (id=697): Modified Becke-Roussel for band gaps - hydrogen hole
- B. Patra, S. Jana, L. A. Constantin, and P. Samal., Phys. Rev. B 100, 045147 (2019) (doi:
10.1103/PhysRevB.100.045147)
- B. Patra, S. Jana, L. A. Constantin, and P. Samal., Phys. Rev. B 100, 045147 (2019) (doi:
- MGGA_X_MCML (id=644): MCML exchange
- K. Brown, Y. Maimaiti, K. Trepte, T. Bligaard, and J. Voss., J. Comput. Chem. 42, 2004–2013 (2021) (doi:
10.1002/jcc.26732)
- K. Brown, Y. Maimaiti, K. Trepte, T. Bligaard, and J. Voss., J. Comput. Chem. 42, 2004–2013 (2021) (doi:
- MGGA_X_MGGAC (id=711): MGGAC exchange of Patra et al
- B. Patra, S. Jana, L. A. Constantin, and P. Samal., Phys. Rev. B 100, 155140 (2019) (doi:
10.1103/PhysRevB.100.155140)
- B. Patra, S. Jana, L. A. Constantin, and P. Samal., Phys. Rev. B 100, 155140 (2019) (doi:
- MGGA_X_MK00 (id=230): Exchange for accurate virtual orbital energies
- F. R. Manby and P. J. Knowles., J. Chem. Phys. 112, 7002 (2000) (doi:
10.1063/1.481298)
- F. R. Manby and P. J. Knowles., J. Chem. Phys. 112, 7002 (2000) (doi:
- MGGA_X_MK00B (id=243): Exchange for accurate virtual orbital energies (v. B)
- F. R. Manby and P. J. Knowles., J. Chem. Phys. 112, 7002 (2000) (doi:
10.1063/1.481298)
- F. R. Manby and P. J. Knowles., J. Chem. Phys. 112, 7002 (2000) (doi:
- MGGA_X_MN12_L (id=227): Minnesota MN12-L exchange functional
- R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 13171 (2012) (doi:
10.1039/C2CP42025B)
- R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 13171 (2012) (doi:
- MGGA_X_MN15_L (id=260): Minnesota MN15-L exchange functional
- H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) (doi:
10.1021/acs.jctc.5b01082)
- H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) (doi:
- MGGA_X_MODTPSS (id=245): Modified Tao, Perdew, Staroverov & Scuseria
- J. P. Perdew, A. Ruzsinszky, J. Tao, G. I. Csonka, and G. E. Scuseria., Phys. Rev. A 76, 042506 (2007) (doi:
10.1103/PhysRevA.76.042506)
- J. P. Perdew, A. Ruzsinszky, J. Tao, G. I. Csonka, and G. E. Scuseria., Phys. Rev. A 76, 042506 (2007) (doi:
- MGGA_X_MS0 (id=221): MS exchange of Sun, Xiao, and Ruzsinszky
- J. Sun, B. Xiao, and A. Ruzsinszky., J. Chem. Phys. 137, 051101 (2012) (doi:
10.1063/1.4742312)
- J. Sun, B. Xiao, and A. Ruzsinszky., J. Chem. Phys. 137, 051101 (2012) (doi:
- MGGA_X_MS1 (id=222): MS1 exchange of Sun, et al
- MGGA_X_MS2 (id=223): MS2 exchange of Sun, et al
- MGGA_X_MS2_REV (id=228): MS2 exchange of Sun, et al with revised value for c
- J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria, and J. P. Perdew., J. Chem. Phys. 138, 044113 (2013) (doi:
10.1063/1.4789414) - J. W. Furness and J. Sun., Phys. Rev. B 99, 041119 (2019) (doi:
10.1103/PhysRevB.99.041119)
- J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria, and J. P. Perdew., J. Chem. Phys. 138, 044113 (2013) (doi:
- MGGA_X_MS2B (id=300): MS2beta exchange of Furness and Sun
- J. W. Furness and J. Sun., Phys. Rev. B 99, 041119 (2019) (doi:
10.1103/PhysRevB.99.041119)
- J. W. Furness and J. Sun., Phys. Rev. B 99, 041119 (2019) (doi:
- MGGA_X_MS2BS (id=301): MS2beta* exchange of Furness and Sun
- J. W. Furness and J. Sun., ArXiv e-prints (2018)
- MGGA_X_MSB86BL (id=765): MS-B86bl, a B86b-like meta-GGA exchange
- E. W. F. Smeets, J. Voss, and G.-J. Kroes., J. Phys. Chem. A 123, 5395-5406 (2019) (doi:
10.1021/acs.jpca.9b02914)
- E. W. F. Smeets, J. Voss, and G.-J. Kroes., J. Phys. Chem. A 123, 5395-5406 (2019) (doi:
- MGGA_X_MSPBEL (id=761): MS-PBEl, a PBE-like meta-GGA exchange
- E. W. F. Smeets, J. Voss, and G.-J. Kroes., J. Phys. Chem. A 123, 5395-5406 (2019) (doi:
10.1021/acs.jpca.9b02914)
- E. W. F. Smeets, J. Voss, and G.-J. Kroes., J. Phys. Chem. A 123, 5395-5406 (2019) (doi:
- MGGA_X_MSRPBEL (id=763): MS-RPBEl, a RPBE-like meta-GGA exchange
- E. W. F. Smeets, J. Voss, and G.-J. Kroes., J. Phys. Chem. A 123, 5395-5406 (2019) (doi:
10.1021/acs.jpca.9b02914)
- E. W. F. Smeets, J. Voss, and G.-J. Kroes., J. Phys. Chem. A 123, 5395-5406 (2019) (doi:
- MGGA_X_MTASK (id=724): modified TASK exchange
- B. Neupane, H. Tang, N. K. Nepal, S. Adhikari, and A. Ruzsinszky., Phys. Rev. Materials 5, 063803 (2021) (doi:
10.1103/PhysRevMaterials.5.063803)
- B. Neupane, H. Tang, N. K. Nepal, S. Adhikari, and A. Ruzsinszky., Phys. Rev. Materials 5, 063803 (2021) (doi:
- MGGA_X_MVS (id=257): MVS exchange of Sun, Perdew, and Ruzsinszky
- J. Sun, J. P. Perdew, and A. Ruzsinszky., Proc. Natl. Acad. Sci. U. S. A. 112, 685-689 (2015) (doi:
10.1073/pnas.1423145112)
- J. Sun, J. P. Perdew, and A. Ruzsinszky., Proc. Natl. Acad. Sci. U. S. A. 112, 685-689 (2015) (doi:
- MGGA_X_MVSB (id=302): MVSbeta exchange by Furness and Sun
- J. W. Furness and J. Sun., ArXiv e-prints (2018)
- MGGA_X_MVSBS (id=303): MVSbeta* exchange by Furness and Sun
- J. W. Furness and J. Sun., ArXiv e-prints (2018)
- MGGA_X_PBE_GX (id=576): PBE-GX functional of Loos
- P.-F. Loos., J. Chem. Phys. 146, 114108 (2017) (doi:
10.1063/1.4978409)
- P.-F. Loos., J. Chem. Phys. 146, 114108 (2017) (doi:
- MGGA_X_PKZB (id=213): Perdew, Kurth, Zupan, and Blaha
- J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha., Phys. Rev. Lett. 82, 2544 (1999) (doi:
10.1103/PhysRevLett.82.2544)
- J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha., Phys. Rev. Lett. 82, 2544 (1999) (doi:
- MGGA_X_R2SCAN (id=497): Re-regularized SCAN exchange by Furness et al
- J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) (doi:
10.1021/acs.jpclett.0c02405) - J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020) (doi:
10.1021/acs.jpclett.0c03077)
- J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) (doi:
- MGGA_X_R2SCAN01 (id=645): Re-regularized SCAN exchange by Furness et al with larger value for eta
- J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) (doi:
10.1021/acs.jpclett.0c02405) - J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020) (doi:
10.1021/acs.jpclett.0c03077)
- J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) (doi:
- MGGA_X_R2SCANL (id=718): Deorbitalized re-regularized SCAN (r2SCAN-L) exchange
- D. Mejía-Rodríguez and S. B. Trickey., Phys. Rev. B 102, 121109 (2020) (doi:
10.1103/PhysRevB.102.121109) - J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) (doi:
10.1021/acs.jpclett.0c02405) - J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020) (doi:
10.1021/acs.jpclett.0c03077)
- D. Mejía-Rodríguez and S. B. Trickey., Phys. Rev. B 102, 121109 (2020) (doi:
- MGGA_X_R4SCAN (id=650): r$^{4}$SCAN, a functional that satisfies the same exact constraints that SCAN does
- J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Chem. Phys. 156, 034109 (2022) (doi:
10.1063/5.0073623)
- J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Chem. Phys. 156, 034109 (2022) (doi:
- MGGA_X_REGTM (id=626): Regularized Tao and Mo exchange
- A. Patra, S. Jana, and P. Samal., J. Chem. Phys. 153, 184112 (2020) (doi:
10.1063/5.0025173)
- A. Patra, S. Jana, and P. Samal., J. Chem. Phys. 153, 184112 (2020) (doi:
- MGGA_X_REGTPSS (id=603): Regularized TPSS
- A. Ruzsinszky, J. Sun, B. Xiao, and G. I. Csonka., J. Chem. Theory Comput. 8, 2078-2087 (2012) (doi:
10.1021/ct300269u)
- A. Ruzsinszky, J. Sun, B. Xiao, and G. I. Csonka., J. Chem. Theory Comput. 8, 2078-2087 (2012) (doi:
- MGGA_X_REVM06_L (id=293): Minnesota revM06-L exchange functional
- Y. Wang, X. Jin, H. S. Yu, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 114, 8487-8492 (2017) (doi:
10.1073/pnas.1705670114)
- Y. Wang, X. Jin, H. S. Yu, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 114, 8487-8492 (2017) (doi:
- MGGA_X_REVSCAN (id=581): revised SCAN
- P. D. Mezei, G. I. Csonka, and M. Kállay., J. Chem. Theory Comput. 14, 2469-2479 (2018) (doi:
10.1021/acs.jctc.8b00072)
- P. D. Mezei, G. I. Csonka, and M. Kállay., J. Chem. Theory Comput. 14, 2469-2479 (2018) (doi:
- MGGA_X_REVSCANL (id=701): Deorbitalized revised SCAN (revSCAN-L) exchange
- D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. A 96, 052512 (2017) (doi:
10.1103/PhysRevA.96.052512) - D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. B 98, 115161 (2018) (doi:
10.1103/PhysRevB.98.115161) - P. D. Mezei, G. I. Csonka, and M. Kállay., J. Chem. Theory Comput. 14, 2469-2479 (2018) (doi:
10.1021/acs.jctc.8b00072)
- D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. A 96, 052512 (2017) (doi:
- MGGA_X_REVTM (id=693): revised Tao and Mo 2016 exchange
- S. Jana, K. Sharma, and P. Samal., J. Phys. Chem. A 123, 6356-6369 (2019) (doi:
10.1021/acs.jpca.9b02921)
- S. Jana, K. Sharma, and P. Samal., J. Phys. Chem. A 123, 6356-6369 (2019) (doi:
- MGGA_X_REVTPSS (id=212): revised Tao, Perdew, Staroverov & Scuseria
- J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun., Phys. Rev. Lett. 103, 026403 (2009) (doi:
10.1103/PhysRevLett.103.026403) - J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun., Phys. Rev. Lett. 106, 179902 (2011) (doi:
10.1103/PhysRevLett.106.179902)
- J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun., Phys. Rev. Lett. 103, 026403 (2009) (doi:
- MGGA_X_RLDA (id=688): Reparametrized local-density approximation
- X. Campi and A. Bouyssy., Phys. Lett. B 73, 263 - 266 (1978) (doi:
10.1016/0370-2693(78)90509-9) - R. M. Koehl, G. K. Odom, and G. E. Scuseria., Mol. Phys. 87, 835-843 (1996) (doi:
10.1080/00268979600100561)
- X. Campi and A. Bouyssy., Phys. Lett. B 73, 263 - 266 (1978) (doi:
- MGGA_X_RMSB86BL (id=766): regularized MS-B86bl
- Y. Cai, R. Michiels, F. De Luca, E. Neyts, X. Tu, A. Bogaerts, and N. Gerrits., J. Phys. Chem. C 128, 8611-8620 (2024) (doi:
10.1021/acs.jpcc.4c01110)
- Y. Cai, R. Michiels, F. De Luca, E. Neyts, X. Tu, A. Bogaerts, and N. Gerrits., J. Phys. Chem. C 128, 8611-8620 (2024) (doi:
- MGGA_X_RMSPBEL (id=762): regularized MS-PBEl
- Y. Cai, R. Michiels, F. De Luca, E. Neyts, X. Tu, A. Bogaerts, and N. Gerrits., J. Phys. Chem. C 128, 8611-8620 (2024) (doi:
10.1021/acs.jpcc.4c01110)
- Y. Cai, R. Michiels, F. De Luca, E. Neyts, X. Tu, A. Bogaerts, and N. Gerrits., J. Phys. Chem. C 128, 8611-8620 (2024) (doi:
- MGGA_X_RMSRPBEL (id=764): regularized MS-RPBEl
- Y. Cai, R. Michiels, F. De Luca, E. Neyts, X. Tu, A. Bogaerts, and N. Gerrits., J. Phys. Chem. C 128, 8611-8620 (2024) (doi:
10.1021/acs.jpcc.4c01110)
- Y. Cai, R. Michiels, F. De Luca, E. Neyts, X. Tu, A. Bogaerts, and N. Gerrits., J. Phys. Chem. C 128, 8611-8620 (2024) (doi:
- MGGA_X_RPP09 (id=209): Rasanen, Pittalis & Proetto 09
- E. Räsänen, S. Pittalis, and C. R. Proetto., J. Chem. Phys. 132, 044112 (2010) (doi:
10.1063/1.3300063)
- E. Räsänen, S. Pittalis, and C. R. Proetto., J. Chem. Phys. 132, 044112 (2010) (doi:
- MGGA_X_RPPSCAN (id=648): r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior
- J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Chem. Phys. 156, 034109 (2022) (doi:
10.1063/5.0073623)
- J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Chem. Phys. 156, 034109 (2022) (doi:
- MGGA_X_RSCAN (id=493): Regularized SCAN exchange by Bartok and Yates
- A. P. Bartók and J. R. Yates., J. Chem. Phys. 150, 161101 (2019) (doi:
10.1063/1.5094646)
- A. P. Bartók and J. R. Yates., J. Chem. Phys. 150, 161101 (2019) (doi:
- MGGA_X_RTPSS (id=299): TPSS for surface adsorption
- A. J. Garza, A. T. Bell, and M. Head-Gordon., J. Chem. Theory Comput. 14, 3083-3090 (2018) (doi:
10.1021/acs.jctc.8b00288)
- A. J. Garza, A. T. Bell, and M. Head-Gordon., J. Chem. Theory Comput. 14, 3083-3090 (2018) (doi:
- MGGA_X_SA_TPSS (id=542): TPSS with correct surface asymptotics
- L. A. Constantin, E. Fabiano, J. M. Pitarke, and F. Della Sala., Phys. Rev. B 93, 115127 (2016) (doi:
10.1103/PhysRevB.93.115127)
- L. A. Constantin, E. Fabiano, J. M. Pitarke, and F. Della Sala., Phys. Rev. B 93, 115127 (2016) (doi:
- MGGA_X_SCAN (id=263): SCAN exchange of Sun, Ruzsinszky, and Perdew
- J. Sun, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. Lett. 115, 036402 (2015) (doi:
10.1103/PhysRevLett.115.036402)
- J. Sun, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. Lett. 115, 036402 (2015) (doi:
- MGGA_X_SCANL (id=700): Deorbitalized SCAN (SCAN-L) exchange
- D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. A 96, 052512 (2017) (doi:
10.1103/PhysRevA.96.052512) - D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. B 98, 115161 (2018) (doi:
10.1103/PhysRevB.98.115161) - J. Sun, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. Lett. 115, 036402 (2015) (doi:
10.1103/PhysRevLett.115.036402)
- D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. A 96, 052512 (2017) (doi:
- MGGA_X_TASK (id=707): TASK exchange of Aschebrock and Kuemmel
- T. Aschebrock and S. Kümmel., Phys. Rev. Res. 1, 033082 (2019) (doi:
10.1103/PhysRevResearch.1.033082)
- T. Aschebrock and S. Kümmel., Phys. Rev. Res. 1, 033082 (2019) (doi:
- MGGA_X_TAU_HCTH (id=205): tau-HCTH from Boese and Handy
- A. D. Boese and N. C. Handy., J. Chem. Phys. 116, 9559 (2002) (doi:
10.1063/1.1476309)
- A. D. Boese and N. C. Handy., J. Chem. Phys. 116, 9559 (2002) (doi:
- MGGA_X_TB09 (id=208): Tran & Blaha 09
- F. Tran and P. Blaha., Phys. Rev. Lett. 102, 226401 (2009) (doi:
10.1103/PhysRevLett.102.226401)
- F. Tran and P. Blaha., Phys. Rev. Lett. 102, 226401 (2009) (doi:
- MGGA_X_TH (id=225): Tsuneda and Hirao
- T. Tsuneda and K. Hirao., Phys. Rev. B 62, 15527–15531 (2000) (doi:
10.1103/PhysRevB.62.15527)
- T. Tsuneda and K. Hirao., Phys. Rev. B 62, 15527–15531 (2000) (doi:
- MGGA_X_TLDA (id=685): LDA-type exchange with tau-dependent potential
- F. G. Eich and M. Hellgren., J. Chem. Phys. 141, 224107 (2014) (doi:
10.1063/1.4903273)
- F. G. Eich and M. Hellgren., J. Chem. Phys. 141, 224107 (2014) (doi:
- MGGA_X_TM (id=540): Tao and Mo 2016 exchange
- J. Tao and Y. Mo., Phys. Rev. Lett. 117, 073001 (2016) (doi:
10.1103/PhysRevLett.117.073001)
- J. Tao and Y. Mo., Phys. Rev. Lett. 117, 073001 (2016) (doi:
- MGGA_X_TPSS (id=202): Tao, Perdew, Staroverov & Scuseria
- J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria., Phys. Rev. Lett. 91, 146401 (2003) (doi:
10.1103/PhysRevLett.91.146401) - J. P. Perdew, J. Tao, V. N. Staroverov, and G. E. Scuseria., J. Chem. Phys. 120, 6898 (2004) (doi:
10.1063/1.1665298)
- J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria., Phys. Rev. Lett. 91, 146401 (2003) (doi:
- MGGA_X_VCML (id=651): Exchange part of VCML-rVV10 by Trepte and Voss
- K. Trepte and J. Voss., J. Comput. Chem. 43, 1104–1112 (2022) (doi:
10.1002/jcc.26872)
- K. Trepte and J. Voss., J. Comput. Chem. 43, 1104–1112 (2022) (doi:
- MGGA_X_VT84 (id=541): meta-GGA version of VT{8,4} GGA
- J. M. del Campo, J. L. Gázquez, S.B. Trickey, and A. Vela., Chem. Phys. Lett. 543, 179 - 183 (2012) (doi:
10.1016/j.cplett.2012.06.025)
- J. M. del Campo, J. L. Gázquez, S.B. Trickey, and A. Vela., Chem. Phys. Lett. 543, 179 - 183 (2012) (doi:
meta-GGA correlation
- MGGA_C_B88 (id=571): Meta-GGA correlation by Becke
- A. D. Becke., J. Chem. Phys. 88, 1053-1062 (1988) (doi:
10.1063/1.454274)
- A. D. Becke., J. Chem. Phys. 88, 1053-1062 (1988) (doi:
- MGGA_C_B94 (id=397): Becke 1994 meta-GGA correlation
- A. D. Becke., Int. J. Quantum Chem. 52, 625-632 (1994) (doi:
10.1002/qua.560520855)
- A. D. Becke., Int. J. Quantum Chem. 52, 625-632 (1994) (doi:
- MGGA_C_BC95 (id=240): Becke correlation 95
- A. D. Becke., J. Chem. Phys. 104, 1040 (1996) (doi:
10.1063/1.470829)
- A. D. Becke., J. Chem. Phys. 104, 1040 (1996) (doi:
- MGGA_C_CC (id=387): Self-interaction corrected correlation functional by Schmidt et al
- T. Schmidt, E. Kraisler, A. Makmal, L. Kronik, and S. Kümmel., J. Chem. Phys. 140, 18A510 (2014) (doi:
10.1063/1.4865942)
- T. Schmidt, E. Kraisler, A. Makmal, L. Kronik, and S. Kümmel., J. Chem. Phys. 140, 18A510 (2014) (doi:
- MGGA_C_CCALDA (id=388): Iso-orbital corrected LDA correlation by Lebeda et al
- T. Lebeda, T. Aschebrock, and S. Kümmel., Phys. Rev. Research 4, 023061 (2022) (doi:
10.1103/PhysRevResearch.4.023061)
- T. Lebeda, T. Aschebrock, and S. Kümmel., Phys. Rev. Research 4, 023061 (2022) (doi:
- MGGA_C_CF22D (id=341): Minnesota CF22D correlation functional
- Y. Liu, C. Zhang, Z. Liu, D. G. Truhlar, Y. Wang, and X. He., Nature Computational Science 3, 48–58 (2022) (doi:
10.1038/s43588-022-00371-5)
- Y. Liu, C. Zhang, Z. Liu, D. G. Truhlar, Y. Wang, and X. He., Nature Computational Science 3, 48–58 (2022) (doi:
- MGGA_C_CS (id=72): Colle and Salvetti
- R. Colle and O. Salvetti., Theor. Chim. Acta 37, 329 (1975) (doi:
10.1007/BF01028401) - C. Lee, W. Yang, and R. G. Parr., Phys. Rev. B 37, 785 (1988) (doi:
10.1103/PhysRevB.37.785)
- R. Colle and O. Salvetti., Theor. Chim. Acta 37, 329 (1975) (doi:
- MGGA_C_DLDF (id=37): Dispersionless Density Functional
- K. Pernal, R. Podeszwa, K. Patkowski, and K. Szalewicz., Phys. Rev. Lett. 103, 263201 (2009) (doi:
10.1103/PhysRevLett.103.263201)
- K. Pernal, R. Podeszwa, K. Patkowski, and K. Szalewicz., Phys. Rev. Lett. 103, 263201 (2009) (doi:
- MGGA_C_HLTAPW (id=699): Half-and-half meta-LDAized PW correlation by Lehtola and Marques
- S. Lehtola and M. A. L. Marques., J. Chem. Theory Comput. 17, 943-948 (2021) (doi:
10.1021/acs.jctc.0c01147)
- S. Lehtola and M. A. L. Marques., J. Chem. Theory Comput. 17, 943-948 (2021) (doi:
- MGGA_C_KCIS (id=562): Krieger, Chen, Iafrate, and Savin
- J. Rey and A. Savin., Int. J. Quantum Chem. 69, 581–590 (1998) (doi:
10.1002/(SICI)1097-461X(1998)69:4<581::AID-QUA16>3.0.CO;2-2) - J. B. Krieger, J. Chen, G. J. Iafrate, and A. Savin. Construction of An Accurate Self-interaction-corrected Correlation Energy Functional Based on An Electron Gas with A Gap, pages 463–477. Springer US, Boston, MA, 1999. URL: https://doi.org/10.1007/978-1-4615-4715-0_28, doi:10.1007/978-1-4615-4715-0_28. (doi:
10.1007/978-1-4615-4715-0_28) - J. B. Krieger, J. Chen, and S. Kurth., AIP Conf. Proc. 577, 48-69 (2001) (doi:
10.1063/1.1390178) - S. Kurth, J. P. Perdew, and P. Blaha., Int. J. Quantum Chem. 75, 889-909 (1999) (doi:
10.1002/(SICI)1097-461X(1999)75:4/5<889::AID-QUA54>3.0.CO;2-8) - J. Toulouse, A. Savin, and C. Adamo., J. Chem. Phys. 117, 10465-10473 (2002) (doi:
10.1063/1.1521432)
- J. Rey and A. Savin., Int. J. Quantum Chem. 69, 581–590 (1998) (doi:
- MGGA_C_KCISK (id=638): Krieger, Chen, and Kurth
- J. Rey and A. Savin., Int. J. Quantum Chem. 69, 581–590 (1998) (doi:
10.1002/(SICI)1097-461X(1998)69:4<581::AID-QUA16>3.0.CO;2-2) - J. B. Krieger, J. Chen, G. J. Iafrate, and A. Savin. Construction of An Accurate Self-interaction-corrected Correlation Energy Functional Based on An Electron Gas with A Gap, pages 463–477. Springer US, Boston, MA, 1999. URL: https://doi.org/10.1007/978-1-4615-4715-0_28, doi:10.1007/978-1-4615-4715-0_28. (doi:
10.1007/978-1-4615-4715-0_28) - J. B. Krieger, J. Chen, and S. Kurth., AIP Conf. Proc. 577, 48-69 (2001) (doi:
10.1063/1.1390178) - S. Kurth, J. P. Perdew, and P. Blaha., Int. J. Quantum Chem. 75, 889-909 (1999) (doi:
10.1002/(SICI)1097-461X(1999)75:4/5<889::AID-QUA54>3.0.CO;2-8) - J. Toulouse, A. Savin, and C. Adamo., J. Chem. Phys. 117, 10465-10473 (2002) (doi:
10.1063/1.1521432)
- J. Rey and A. Savin., Int. J. Quantum Chem. 69, 581–590 (1998) (doi:
- MGGA_C_M05 (id=237): Minnesota M05 correlation functional
- Y. Zhao, N. E. Schultz, and D. G. Truhlar., J. Chem. Phys. 123, 161103 (2005) (doi:
10.1063/1.2126975)
- Y. Zhao, N. E. Schultz, and D. G. Truhlar., J. Chem. Phys. 123, 161103 (2005) (doi:
- MGGA_C_M05_2X (id=238): Minnesota M05-2X correlation functional
- Y. Zhao, N. E. Schultz, and D. G. Truhlar., J. Chem. Theory Comput. 2, 364 (2006) (doi:
10.1021/ct0502763)
- Y. Zhao, N. E. Schultz, and D. G. Truhlar., J. Chem. Theory Comput. 2, 364 (2006) (doi:
- MGGA_C_M06 (id=235): Minnesota M06 correlation functional
- Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) (doi:
10.1007/s00214-007-0310-x)
- Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) (doi:
- MGGA_C_M06_2X (id=236): Minnesota M06-2X correlation functional
- Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) (doi:
10.1007/s00214-007-0310-x)
- Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) (doi:
- MGGA_C_M06_HF (id=234): Minnesota M06-HF correlation functional
- Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 110, 13126 (2006) (doi:
10.1021/jp066479k)
- Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 110, 13126 (2006) (doi:
- MGGA_C_M06_L (id=233): Minnesota M06-L correlation functional
- Y. Zhao and D. G. Truhlar., J. Chem. Phys. 125, 194101 (2006) (doi:
10.1063/1.2370993) - Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) (doi:
10.1007/s00214-007-0310-x)
- Y. Zhao and D. G. Truhlar., J. Chem. Phys. 125, 194101 (2006) (doi:
- MGGA_C_M06_SX (id=311): Minnesota M06-SX correlation functional
- Y. Wang, P. Verma, L. Zhang, Y. Li, Z. Liu, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 117, 2294–2301 (2020) (doi:
10.1073/pnas.1913699117)
- Y. Wang, P. Verma, L. Zhang, Y. Li, Z. Liu, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 117, 2294–2301 (2020) (doi:
- MGGA_C_M08_HX (id=78): Minnesota M08 correlation functional
- Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 4, 1849 (2008) (doi:
10.1021/ct800246v)
- Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 4, 1849 (2008) (doi:
- MGGA_C_M08_SO (id=77): Minnesota M08-SO correlation functional
- Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 4, 1849 (2008) (doi:
10.1021/ct800246v)
- Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 4, 1849 (2008) (doi:
- MGGA_C_M11 (id=76): Minnesota M11 correlation functional
- R. Peverati and D. G. Truhlar., J. Phys. Chem. Lett. 2, 2810 (2011) (doi:
10.1021/jz201170d)
- R. Peverati and D. G. Truhlar., J. Phys. Chem. Lett. 2, 2810 (2011) (doi:
- MGGA_C_M11_L (id=75): Minnesota M11-L correlation functional
- R. Peverati and D. G. Truhlar., J. Phys. Chem. Lett. 3, 117 (2012) (doi:
10.1021/jz201525m)
- R. Peverati and D. G. Truhlar., J. Phys. Chem. Lett. 3, 117 (2012) (doi:
- MGGA_C_MN12_L (id=74): Minnesota MN12-L correlation functional
- R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 13171 (2012) (doi:
10.1039/C2CP42025B)
- R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 13171 (2012) (doi:
- MGGA_C_MN12_SX (id=73): Minnesota MN12-SX correlation functional
- R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi:
10.1039/C2CP42576A)
- R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi:
- MGGA_C_MN15 (id=269): Minnesota MN15 correlation functional
- H. S. Yu, X. He, S. L. Li, and D. G. Truhlar., Chem. Sci. 7, 5032-5051 (2016) (doi:
10.1039/C6SC00705H)
- H. S. Yu, X. He, S. L. Li, and D. G. Truhlar., Chem. Sci. 7, 5032-5051 (2016) (doi:
- MGGA_C_MN15_L (id=261): Minnesota MN15-L correlation functional
- H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) (doi:
10.1021/acs.jctc.5b01082)
- H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) (doi:
- MGGA_C_PKZB (id=239): Perdew, Kurth, Zupan, and Blaha
- J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha., Phys. Rev. Lett. 82, 2544 (1999) (doi:
10.1103/PhysRevLett.82.2544)
- J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha., Phys. Rev. Lett. 82, 2544 (1999) (doi:
- MGGA_C_R2SCAN (id=498): Re-regularized SCAN correlation by Furness et al
- J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) (doi:
10.1021/acs.jpclett.0c02405) - J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020) (doi:
10.1021/acs.jpclett.0c03077)
- J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) (doi:
- MGGA_C_R2SCAN01 (id=642): Re-regularized SCAN correlation with larger value for eta
- J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) (doi:
10.1021/acs.jpclett.0c02405) - J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020) (doi:
10.1021/acs.jpclett.0c03077)
- J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) (doi:
- MGGA_C_R2SCANL (id=719): Deorbitalized re-regularized SCAN (r2SCAN-L) correlation
- D. Mejía-Rodríguez and S. B. Trickey., Phys. Rev. B 102, 121109 (2020) (doi:
10.1103/PhysRevB.102.121109) - J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020) (doi:
10.1021/acs.jpclett.0c02405) - J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020) (doi:
10.1021/acs.jpclett.0c03077)
- D. Mejía-Rodríguez and S. B. Trickey., Phys. Rev. B 102, 121109 (2020) (doi:
- MGGA_C_REVM06 (id=306): Revised Minnesota M06 correlation functional
- Y. Wang, P. Verma, X. Jin, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 115, 10257–10262 (2018) (doi:
10.1073/pnas.1810421115)
- Y. Wang, P. Verma, X. Jin, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 115, 10257–10262 (2018) (doi:
- MGGA_C_REVM06_L (id=294): Minnesota revM06-L correlation functional
- Y. Wang, X. Jin, H. S. Yu, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 114, 8487-8492 (2017) (doi:
10.1073/pnas.1705670114)
- Y. Wang, X. Jin, H. S. Yu, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 114, 8487-8492 (2017) (doi:
- MGGA_C_REVM11 (id=172): Revised Minnesota M11 correlation functional
- P. Verma, Y. Wang, S. Ghosh, X. He, and D. G. Truhlar., J. Phys. Chem. A 123, 2966-2990 (2019) (doi:
10.1021/acs.jpca.8b11499)
- P. Verma, Y. Wang, S. Ghosh, X. He, and D. G. Truhlar., J. Phys. Chem. A 123, 2966-2990 (2019) (doi:
- MGGA_C_REVSCAN (id=582): revised SCAN
- P. D. Mezei, G. I. Csonka, and M. Kállay., J. Chem. Theory Comput. 14, 2469-2479 (2018) (doi:
10.1021/acs.jctc.8b00072)
- P. D. Mezei, G. I. Csonka, and M. Kállay., J. Chem. Theory Comput. 14, 2469-2479 (2018) (doi:
- MGGA_C_REVSCAN_VV10 (id=585): REVSCAN + VV10 correlation
- P. D. Mezei, G. I. Csonka, and M. Kállay., J. Chem. Theory Comput. 14, 2469-2479 (2018) (doi:
10.1021/acs.jctc.8b00072)
- P. D. Mezei, G. I. Csonka, and M. Kállay., J. Chem. Theory Comput. 14, 2469-2479 (2018) (doi:
- MGGA_C_REVTM (id=694): revised Tao and Mo 2016 exchange
- S. Jana, K. Sharma, and P. Samal., J. Phys. Chem. A 123, 6356-6369 (2019) (doi:
10.1021/acs.jpca.9b02921)
- S. Jana, K. Sharma, and P. Samal., J. Phys. Chem. A 123, 6356-6369 (2019) (doi:
- MGGA_C_REVTPSS (id=241): revised TPSS correlation
- J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun., Phys. Rev. Lett. 103, 026403 (2009) (doi:
10.1103/PhysRevLett.103.026403) - J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun., Phys. Rev. Lett. 106, 179902 (2011) (doi:
10.1103/PhysRevLett.106.179902)
- J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun., Phys. Rev. Lett. 103, 026403 (2009) (doi:
- MGGA_C_RMGGAC (id=643): Revised correlation energy for MGGAC exchange functional
- S. Jana, S. K. Behera, S. Śmiga, L. A. Constantin, and P. Samal., New J. Phys. 23, 063007 (2021) (doi:
10.1088/1367-2630/abfd4d)
- S. Jana, S. K. Behera, S. Śmiga, L. A. Constantin, and P. Samal., New J. Phys. 23, 063007 (2021) (doi:
- MGGA_C_RPPSCAN (id=649): r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior
- J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Chem. Phys. 156, 034109 (2022) (doi:
10.1063/5.0073623)
- J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Chem. Phys. 156, 034109 (2022) (doi:
- MGGA_C_RREGTM (id=391): Revised regTM correlation by Jana et al
- S. Jana, S. K. Behera, S. Śmiga, L. A. Constantin, and P. Samal., J. Chem. Phys. 155, 024103 (2021) (doi:
10.1063/5.0051331)
- S. Jana, S. K. Behera, S. Śmiga, L. A. Constantin, and P. Samal., J. Chem. Phys. 155, 024103 (2021) (doi:
- MGGA_C_RSCAN (id=494): Regularized SCAN correlation by Bartok and Yates
- A. P. Bartók and J. R. Yates., J. Chem. Phys. 150, 161101 (2019) (doi:
10.1063/1.5094646)
- A. P. Bartók and J. R. Yates., J. Chem. Phys. 150, 161101 (2019) (doi:
- MGGA_C_SCAN (id=267): SCAN correlation of Sun, Ruzsinszky, and Perdew
- J. Sun, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. Lett. 115, 036402 (2015) (doi:
10.1103/PhysRevLett.115.036402)
- J. Sun, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. Lett. 115, 036402 (2015) (doi:
- MGGA_C_SCAN_RVV10 (id=292): SCAN + rVV10 correlation
- H. Peng, Z.-H. Yang, J. P. Perdew, and J. Sun., Phys. Rev. X 6, 041005 (2016) (doi:
10.1103/PhysRevX.6.041005)
- H. Peng, Z.-H. Yang, J. P. Perdew, and J. Sun., Phys. Rev. X 6, 041005 (2016) (doi:
- MGGA_C_SCAN_VV10 (id=584): SCAN + VV10 correlation
- J. G. Brandenburg, J. E. Bates, J. Sun, and J. P. Perdew., Phys. Rev. B 94, 115144 (2016) (doi:
10.1103/PhysRevB.94.115144)
- J. G. Brandenburg, J. E. Bates, J. Sun, and J. P. Perdew., Phys. Rev. B 94, 115144 (2016) (doi:
- MGGA_C_SCANL (id=702): Deorbitalized SCAN (SCAN-L) correlation
- D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. A 96, 052512 (2017) (doi:
10.1103/PhysRevA.96.052512) - D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. B 98, 115161 (2018) (doi:
10.1103/PhysRevB.98.115161) - J. Sun, A. Ruzsinszky, and J. P. Perdew., Phys. Rev. Lett. 115, 036402 (2015) (doi:
10.1103/PhysRevLett.115.036402)
- D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. A 96, 052512 (2017) (doi:
- MGGA_C_SCANL_RVV10 (id=703): SCAN-L + rVV10 correlation
- D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. A 96, 052512 (2017) (doi:
10.1103/PhysRevA.96.052512) - D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. B 98, 115161 (2018) (doi:
10.1103/PhysRevB.98.115161) - H. Peng, Z.-H. Yang, J. P. Perdew, and J. Sun., Phys. Rev. X 6, 041005 (2016) (doi:
10.1103/PhysRevX.6.041005)
- D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. A 96, 052512 (2017) (doi:
- MGGA_C_SCANL_VV10 (id=704): SCAN-L + VV10 correlation
- D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. A 96, 052512 (2017) (doi:
10.1103/PhysRevA.96.052512) - D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. B 98, 115161 (2018) (doi:
10.1103/PhysRevB.98.115161) - J. G. Brandenburg, J. E. Bates, J. Sun, and J. P. Perdew., Phys. Rev. B 94, 115144 (2016) (doi:
10.1103/PhysRevB.94.115144)
- D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. A 96, 052512 (2017) (doi:
- MGGA_C_TM (id=251): Tao and Mo 2016 correlation
- J. Tao and Y. Mo., Phys. Rev. Lett. 117, 073001 (2016) (doi:
10.1103/PhysRevLett.117.073001)
- J. Tao and Y. Mo., Phys. Rev. Lett. 117, 073001 (2016) (doi:
- MGGA_C_TPSS (id=231): Tao, Perdew, Staroverov & Scuseria
- J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria., Phys. Rev. Lett. 91, 146401 (2003) (doi:
10.1103/PhysRevLett.91.146401) - J. P. Perdew, J. Tao, V. N. Staroverov, and G. E. Scuseria., J. Chem. Phys. 120, 6898 (2004) (doi:
10.1063/1.1665298)
- J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria., Phys. Rev. Lett. 91, 146401 (2003) (doi:
- MGGA_C_TPSS_GAUSSIAN (id=323): Tao, Perdew, Staroverov & Scuseria with parameters from Gaussian
- J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria., Phys. Rev. Lett. 91, 146401 (2003) (doi:
10.1103/PhysRevLett.91.146401) - J. P. Perdew, J. Tao, V. N. Staroverov, and G. E. Scuseria., J. Chem. Phys. 120, 6898 (2004) (doi:
10.1063/1.1665298) - Defined through Gaussian implementation.
- J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria., Phys. Rev. Lett. 91, 146401 (2003) (doi:
- MGGA_C_TPSSLOC (id=247): Semilocal dynamical correlation
- L. A. Constantin, E. Fabiano, and F. Della Sala., Phys. Rev. B 86, 035130 (2012) (doi:
10.1103/PhysRevB.86.035130)
- L. A. Constantin, E. Fabiano, and F. Della Sala., Phys. Rev. B 86, 035130 (2012) (doi:
- MGGA_C_VSXC (id=232): VSXC (correlation part)
- T. V. Voorhis and G. E. Scuseria., J. Chem. Phys. 109, 400 (1998) (doi:
10.1063/1.476577)
- T. V. Voorhis and G. E. Scuseria., J. Chem. Phys. 109, 400 (1998) (doi:
meta-GGA exchange-correlation
- MGGA_XC_B97M_V (id=254): B97M-V exchange-correlation functional
- N. Mardirossian and M. Head-Gordon., J. Chem. Phys. 142, 074111 (2015) (doi:
10.1063/1.4907719)
- N. Mardirossian and M. Head-Gordon., J. Chem. Phys. 142, 074111 (2015) (doi:
- MGGA_XC_CC06 (id=229): Cancio and Chou 2006
- A. C. Cancio and M. Y. Chou., Phys. Rev. B 74, 081202 (2006) (doi:
10.1103/PhysRevB.74.081202)
- A. C. Cancio and M. Y. Chou., Phys. Rev. B 74, 081202 (2006) (doi:
- MGGA_XC_HLE17 (id=288): high local exchange 2017
- P. Verma and D. G. Truhlar., J. Phys. Chem. C 121, 7144-7154 (2017) (doi:
10.1021/acs.jpcc.7b01066)
- P. Verma and D. G. Truhlar., J. Phys. Chem. C 121, 7144-7154 (2017) (doi:
- MGGA_XC_LP90 (id=564): Lee & Parr, Eq. (56)
- C. Lee and R. G. Parr., Phys. Rev. A 42, 193–200 (1990) (doi:
10.1103/PhysRevA.42.193)
- C. Lee and R. G. Parr., Phys. Rev. A 42, 193–200 (1990) (doi:
- MGGA_XC_OTPSS_D (id=64): oTPSS-D functional of Goerigk and Grimme
- L. Goerigk and S. Grimme., J. Chem. Theory Comput. 6, 107 (2010) (doi:
10.1021/ct900489g)
- L. Goerigk and S. Grimme., J. Chem. Theory Comput. 6, 107 (2010) (doi:
- MGGA_XC_TPSSLYP1W (id=242): TPSSLYP1W
- E. E. Dahlke and D. G. Truhlar., J. Phys. Chem. B 109, 15677 (2005) (doi:
10.1021/jp052436c)
- E. E. Dahlke and D. G. Truhlar., J. Phys. Chem. B 109, 15677 (2005) (doi:
- MGGA_XC_VCML_RVV10 (id=652): VCML-rVV10 by Trepte and Voss
- K. Trepte and J. Voss., J. Comput. Chem. 43, 1104–1112 (2022) (doi:
10.1002/jcc.26872)
- K. Trepte and J. Voss., J. Comput. Chem. 43, 1104–1112 (2022) (doi:
- MGGA_XC_ZLP (id=42): Zhao, Levy & Parr, Eq. (21)
- Q. Zhao, M. Levy, and R. G. Parr., Phys. Rev. A 47, 918–922 (1993) (doi:
10.1103/PhysRevA.47.918)
- Q. Zhao, M. Levy, and R. G. Parr., Phys. Rev. A 47, 918–922 (1993) (doi:
meta-GGA kinetic
- MGGA_K_CSK1 (id=629): mGGA-rev functional by Cancio, Stewart, and Kuna (a=1)
- A. C. Cancio, D. Stewart, and A. Kuna., J. Chem. Phys. 144, 084107 (2016) (doi:
10.1063/1.4942016)
- A. C. Cancio, D. Stewart, and A. Kuna., J. Chem. Phys. 144, 084107 (2016) (doi:
- MGGA_K_CSK4 (id=630): mGGA-rev functional by Cancio, Stewart, and Kuna (a=4)
- A. C. Cancio, D. Stewart, and A. Kuna., J. Chem. Phys. 144, 084107 (2016) (doi:
10.1063/1.4942016)
- A. C. Cancio, D. Stewart, and A. Kuna., J. Chem. Phys. 144, 084107 (2016) (doi:
- MGGA_K_CSK_LOC1 (id=631): mGGAloc-rev functional by Cancio, Stewart, and Kuna (a=1)
- A. C. Cancio, D. Stewart, and A. Kuna., J. Chem. Phys. 144, 084107 (2016) (doi:
10.1063/1.4942016)
- A. C. Cancio, D. Stewart, and A. Kuna., J. Chem. Phys. 144, 084107 (2016) (doi:
- MGGA_K_CSK_LOC4 (id=632): mGGAloc-rev functional by Cancio, Stewart, and Kuna (a=4)
- A. C. Cancio, D. Stewart, and A. Kuna., J. Chem. Phys. 144, 084107 (2016) (doi:
10.1063/1.4942016)
- A. C. Cancio, D. Stewart, and A. Kuna., J. Chem. Phys. 144, 084107 (2016) (doi:
- MGGA_K_GEA2 (id=627): Second-order gradient expansion
- A. S. Kompaneets and E. S. Pavlovskii., Zh. Eksp. Teor. Fiz. 31, 427 (1956)
- D. A. Kirznits., Zh. Eksp. Teor. Fiz. 32, 115 (1957)
- MGGA_K_GEA4 (id=628): Fourth-order gradient expansion
- C. H. Hodges., Can. J. Phys. 51, 1428-1437 (1973) (doi:
10.1139/p73-189)
- C. H. Hodges., Can. J. Phys. 51, 1428-1437 (1973) (doi:
- MGGA_K_L04 (id=617): L0.4 by Laricchia et al
- MGGA_K_L06 (id=618): L0.6 by Laricchia et al
- MGGA_K_PC07 (id=543): Perdew and Constantin 2007
- J. P. Perdew and L. A. Constantin., Phys. Rev. B 75, 155109 (2007) (doi:
10.1103/PhysRevB.75.155109)
- J. P. Perdew and L. A. Constantin., Phys. Rev. B 75, 155109 (2007) (doi:
- MGGA_K_PC07_OPT (id=634): Reoptimized PC07 by Mejia-Rodriguez and Trickey
- D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. A 96, 052512 (2017) (doi:
10.1103/PhysRevA.96.052512) - J. P. Perdew and L. A. Constantin., Phys. Rev. B 75, 155109 (2007) (doi:
10.1103/PhysRevB.75.155109)
- D. Mejia-Rodriguez and S. B. Trickey., Phys. Rev. A 96, 052512 (2017) (doi:
- MGGA_K_PGSL025 (id=220): PGSL025 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala
- L. A. Constantin, E. Fabiano, and F. Della Sala., J. Phys. Chem. Lett. 9, 4385-4390 (2018) (doi:
10.1021/acs.jpclett.8b01926)
- L. A. Constantin, E. Fabiano, and F. Della Sala., J. Phys. Chem. Lett. 9, 4385-4390 (2018) (doi:
- MGGA_K_RDA (id=621): Reduced derivative approximation by Karasiev et al
- V. V. Karasiev, R. S. Jones, S. B. Trickey, and F. E. Harris., Phys. Rev. B 80, 245120 (2009) (doi:
10.1103/PhysRevB.80.245120)
- V. V. Karasiev, R. S. Jones, S. B. Trickey, and F. E. Harris., Phys. Rev. B 80, 245120 (2009) (doi:
hybrid meta-GGA functionals
hybrid meta-GGA exchange
- HYB_MGGA_X_BMK (id=279): Boese-Martin for kinetics
- A. D. Boese and J. M. L. Martin., J. Chem. Phys. 121, 3405 (2004) (doi:
10.1063/1.1774975)
- A. D. Boese and J. M. L. Martin., J. Chem. Phys. 121, 3405 (2004) (doi:
- HYB_MGGA_X_CF22D (id=340): Minnesota CF22D hybrid exchange functional
- Y. Liu, C. Zhang, Z. Liu, D. G. Truhlar, Y. Wang, and X. He., Nature Computational Science 3, 48–58 (2022) (doi:
10.1038/s43588-022-00371-5)
- Y. Liu, C. Zhang, Z. Liu, D. G. Truhlar, Y. Wang, and X. He., Nature Computational Science 3, 48–58 (2022) (doi:
- HYB_MGGA_X_DLDF (id=36): Dispersionless Density Functional
- K. Pernal, R. Podeszwa, K. Patkowski, and K. Szalewicz., Phys. Rev. Lett. 103, 263201 (2009) (doi:
10.1103/PhysRevLett.103.263201)
- K. Pernal, R. Podeszwa, K. Patkowski, and K. Szalewicz., Phys. Rev. Lett. 103, 263201 (2009) (doi:
- HYB_MGGA_X_JS18 (id=705): Jana and Samal 2018, screened range-separated TM exchange
- S. Jana and P. Samal., Phys. Chem. Chem. Phys. 20, 8999-9005 (2018) (doi:
10.1039/C8CP00333E)
- S. Jana and P. Samal., Phys. Chem. Chem. Phys. 20, 8999-9005 (2018) (doi:
- HYB_MGGA_X_M05 (id=438): Minnesota M05 hybrid exchange functional
- Y. Zhao, N. E. Schultz, and D. G. Truhlar., J. Chem. Phys. 123, 161103 (2005) (doi:
10.1063/1.2126975)
- Y. Zhao, N. E. Schultz, and D. G. Truhlar., J. Chem. Phys. 123, 161103 (2005) (doi:
- HYB_MGGA_X_M05_2X (id=439): Minnesota M05-2X hybrid exchange functional
- Y. Zhao, N. E. Schultz, and D. G. Truhlar., J. Chem. Theory Comput. 2, 364 (2006) (doi:
10.1021/ct0502763)
- Y. Zhao, N. E. Schultz, and D. G. Truhlar., J. Chem. Theory Comput. 2, 364 (2006) (doi:
- HYB_MGGA_X_M06 (id=449): Minnesota M06 hybrid exchange functional
- Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) (doi:
10.1007/s00214-007-0310-x)
- Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) (doi:
- HYB_MGGA_X_M06_2X (id=450): Minnesota M06-2X hybrid exchange functional
- Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) (doi:
10.1007/s00214-007-0310-x)
- Y. Zhao and D. G. Truhlar., Theor. Chem. Acc. 120, 215 (2008) (doi:
- HYB_MGGA_X_M06_HF (id=444): Minnesota M06-HF hybrid exchange functional
- Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 110, 13126 (2006) (doi:
10.1021/jp066479k)
- Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 110, 13126 (2006) (doi:
- HYB_MGGA_X_M06_SX (id=310): Minnesota M06-SX short-range hybrid exchange functional
- Y. Wang, P. Verma, L. Zhang, Y. Li, Z. Liu, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 117, 2294–2301 (2020) (doi:
10.1073/pnas.1913699117)
- Y. Wang, P. Verma, L. Zhang, Y. Li, Z. Liu, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 117, 2294–2301 (2020) (doi:
- HYB_MGGA_X_M08_HX (id=295): Minnesota M08-HX hybrid exchange functional
- Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 4, 1849 (2008) (doi:
10.1021/ct800246v)
- Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 4, 1849 (2008) (doi:
- HYB_MGGA_X_M08_SO (id=296): Minnesota M08-SO hybrid exchange functional
- Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 4, 1849 (2008) (doi:
10.1021/ct800246v)
- Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 4, 1849 (2008) (doi:
- HYB_MGGA_X_M11 (id=297): Minnesota M11 hybrid exchange functional
- R. Peverati and D. G. Truhlar., J. Phys. Chem. Lett. 2, 2810 (2011) (doi:
10.1021/jz201170d)
- R. Peverati and D. G. Truhlar., J. Phys. Chem. Lett. 2, 2810 (2011) (doi:
- HYB_MGGA_X_MN12_SX (id=248): Minnesota MN12-SX hybrid exchange functional
- R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi:
10.1039/C2CP42576A)
- R. Peverati and D. G. Truhlar., Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi:
- HYB_MGGA_X_MN15 (id=268): Minnesota MN15 hybrid exchange functional
- H. S. Yu, X. He, S. L. Li, and D. G. Truhlar., Chem. Sci. 7, 5032-5051 (2016) (doi:
10.1039/C6SC00705H)
- H. S. Yu, X. He, S. L. Li, and D. G. Truhlar., Chem. Sci. 7, 5032-5051 (2016) (doi:
- HYB_MGGA_X_MS2H (id=224): MS2 hybrid exchange of Sun, et al
- HYB_MGGA_X_MVSH (id=474): MVSh hybrid exchange functional
- J. Sun, J. P. Perdew, and A. Ruzsinszky., Proc. Natl. Acad. Sci. U. S. A. 112, 685-689 (2015) (doi:
10.1073/pnas.1423145112)
- J. Sun, J. P. Perdew, and A. Ruzsinszky., Proc. Natl. Acad. Sci. U. S. A. 112, 685-689 (2015) (doi:
- HYB_MGGA_X_PJS18 (id=706): Patra, Jana and Samal 2018, screened range-separated TM exchange
- B. Patra, S. Jana, and P. Samal., Phys. Chem. Chem. Phys. 20, 8991-8998 (2018) (doi:
10.1039/C8CP00717A)
- B. Patra, S. Jana, and P. Samal., Phys. Chem. Chem. Phys. 20, 8991-8998 (2018) (doi:
- HYB_MGGA_X_REVM06 (id=305): Revised Minnesota M06 hybrid exchange functional
- Y. Wang, P. Verma, X. Jin, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 115, 10257–10262 (2018) (doi:
10.1073/pnas.1810421115)
- Y. Wang, P. Verma, X. Jin, D. G. Truhlar, and X. He., Proc. Natl. Acad. Sci. U. S. A. 115, 10257–10262 (2018) (doi:
- HYB_MGGA_X_REVM11 (id=304): Revised Minnesota M11 hybrid exchange functional
- P. Verma, Y. Wang, S. Ghosh, X. He, and D. G. Truhlar., J. Phys. Chem. A 123, 2966-2990 (2019) (doi:
10.1021/acs.jpca.8b11499)
- P. Verma, Y. Wang, S. Ghosh, X. He, and D. G. Truhlar., J. Phys. Chem. A 123, 2966-2990 (2019) (doi:
- HYB_MGGA_X_REVSCAN0 (id=583): revised SCAN hybrid exchange (SCAN0)
- P. D. Mezei, G. I. Csonka, and M. Kállay., J. Chem. Theory Comput. 14, 2469-2479 (2018) (doi:
10.1021/acs.jctc.8b00072)
- P. D. Mezei, G. I. Csonka, and M. Kállay., J. Chem. Theory Comput. 14, 2469-2479 (2018) (doi:
- HYB_MGGA_X_SCAN0 (id=264): SCAN hybrid exchange (SCAN0)
- K. Hui and J.-D. Chai., J. Chem. Phys. 144, 044114 (2016) (doi:
10.1063/1.4940734)
- K. Hui and J.-D. Chai., J. Chem. Phys. 144, 044114 (2016) (doi:
- HYB_MGGA_X_TAU_HCTH (id=282): Hybrid version of tau-HCTH
- A. D. Boese and N. C. Handy., J. Chem. Phys. 116, 9559 (2002) (doi:
10.1063/1.1476309)
- A. D. Boese and N. C. Handy., J. Chem. Phys. 116, 9559 (2002) (doi:
hybrid meta-GGA exchange-correlation
- HYB_MGGA_XC_B0KCIS (id=563): Hybrid based on KCIS
- J. Toulouse, A. Savin, and C. Adamo., J. Chem. Phys. 117, 10465-10473 (2002) (doi:
10.1063/1.1521432)
- J. Toulouse, A. Savin, and C. Adamo., J. Chem. Phys. 117, 10465-10473 (2002) (doi:
- HYB_MGGA_XC_B86B95 (id=441): Mixture of B86 with BC95
- A. D. Becke., J. Chem. Phys. 104, 1040 (1996) (doi:
10.1063/1.470829)
- A. D. Becke., J. Chem. Phys. 104, 1040 (1996) (doi:
- HYB_MGGA_XC_B88B95 (id=440): Mixture of B88 with BC95 (B1B95)
- A. D. Becke., J. Chem. Phys. 104, 1040 (1996) (doi:
10.1063/1.470829)
- A. D. Becke., J. Chem. Phys. 104, 1040 (1996) (doi:
- HYB_MGGA_XC_B94_HYB (id=398): Becke 1994 hybrid meta-GGA
- A. D. Becke., Int. J. Quantum Chem. 52, 625-632 (1994) (doi:
10.1002/qua.560520855)
- A. D. Becke., Int. J. Quantum Chem. 52, 625-632 (1994) (doi:
- HYB_MGGA_XC_B98 (id=598): Becke 98
- A. D. Becke., J. Chem. Phys. 109, 2092-2098 (1998) (doi:
10.1063/1.476722)
- A. D. Becke., J. Chem. Phys. 109, 2092-2098 (1998) (doi:
- HYB_MGGA_XC_BB1K (id=443): Mixture of B88 with BC95 from Zhao and Truhlar
- Y. Zhao, B. J. Lynch, and D. G. Truhlar., J. Phys. Chem. A 108, 2715 (2004) (doi:
10.1021/jp049908s)
- Y. Zhao, B. J. Lynch, and D. G. Truhlar., J. Phys. Chem. A 108, 2715 (2004) (doi:
- HYB_MGGA_XC_BR3P86 (id=389): BR3P86 hybrid meta-GGA from Neumann and Handy
- R. Neumann and N. C. Handy., Chem. Phys. Lett. 246, 381–386 (1995) (doi:
10.1016/0009-2614(95)01143-2)
- R. Neumann and N. C. Handy., Chem. Phys. Lett. 246, 381–386 (1995) (doi:
- HYB_MGGA_XC_EDMGGAH (id=695): EDMGGA hybrid
- J. Tao., J. Chem. Phys. 116, 2335-2337 (2002) (doi:
10.1063/1.1447882)
- J. Tao., J. Chem. Phys. 116, 2335-2337 (2002) (doi:
- HYB_MGGA_XC_GAS22 (id=658): Google Accelerated Science 22
- H. Ma, A. Narayanaswamy, P. Riley, and L. Li., Sci. Adv. 8, eabq0279 (2022) (doi:
10.1126/sciadv.abq0279)
- H. Ma, A. Narayanaswamy, P. Riley, and L. Li., Sci. Adv. 8, eabq0279 (2022) (doi:
- HYB_MGGA_XC_LC_TMLYP (id=720): Long-range corrected TM-LYP by Jana et al
- S. Jana, B. Patra, H. Myneni, and P. Samal., Chem. Phys. Lett. 713, 1–9 (2018) (doi:
10.1016/j.cplett.2018.10.007)
- S. Jana, B. Patra, H. Myneni, and P. Samal., Chem. Phys. Lett. 713, 1–9 (2018) (doi:
- HYB_MGGA_XC_MPW1B95 (id=445): Mixture of mPW91 with BC95 from Zhao and Truhlar
- Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 108, 6908 (2004) (doi:
10.1021/jp048147q)
- Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 108, 6908 (2004) (doi:
- HYB_MGGA_XC_MPW1KCIS (id=566): MPW1KCIS for barrier heights
- Y. Zhao, N. González-García, and D. G. Truhlar., J. Phys. Chem. A 109, 2012-2018 (2005) (doi:
10.1021/jp045141s)
- Y. Zhao, N. González-García, and D. G. Truhlar., J. Phys. Chem. A 109, 2012-2018 (2005) (doi:
- HYB_MGGA_XC_MPWB1K (id=446): Mixture of mPW91 with BC95 for kinetics
- Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 108, 6908 (2004) (doi:
10.1021/jp048147q)
- Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 108, 6908 (2004) (doi:
- HYB_MGGA_XC_MPWKCIS1K (id=567): MPWKCIS1K for barrier heights
- Y. Zhao, N. González-García, and D. G. Truhlar., J. Phys. Chem. A 109, 2012-2018 (2005) (doi:
10.1021/jp045141s)
- Y. Zhao, N. González-García, and D. G. Truhlar., J. Phys. Chem. A 109, 2012-2018 (2005) (doi:
- HYB_MGGA_XC_PBE1KCIS (id=568): PBE1KCIS for binding energies
- Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 1, 415-432 (2005) (doi:
10.1021/ct049851d)
- Y. Zhao and D. G. Truhlar., J. Chem. Theory Comput. 1, 415-432 (2005) (doi:
- HYB_MGGA_XC_PW6B95 (id=451): Mixture of PW91 with BC95 from Zhao and Truhlar
- Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005) (doi:
10.1021/jp050536c)
- Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005) (doi:
- HYB_MGGA_XC_PW86B95 (id=442): Mixture of PW86 with BC95
- A. D. Becke., J. Chem. Phys. 104, 1040 (1996) (doi:
10.1063/1.470829)
- A. D. Becke., J. Chem. Phys. 104, 1040 (1996) (doi:
- HYB_MGGA_XC_PWB6K (id=452): Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics
- Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005) (doi:
10.1021/jp050536c)
- Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 109, 5656 (2005) (doi:
- HYB_MGGA_XC_R2SCAN0 (id=660): r2SCAN0: r2SCAN hybrid like PBE0 with 25% exact exchange
- M. Bursch, H. Neugebauer, S. Ehlert, and S. Grimme., J. Chem. Phys. 156, 134105 (2022) (doi:
10.1063/5.0086040)
- M. Bursch, H. Neugebauer, S. Ehlert, and S. Grimme., J. Chem. Phys. 156, 134105 (2022) (doi:
- HYB_MGGA_XC_R2SCAN50 (id=661): r2SCAN50: r2SCAN hybrid like PBE50 with 50% exact exchange
- M. Bursch, H. Neugebauer, S. Ehlert, and S. Grimme., J. Chem. Phys. 156, 134105 (2022) (doi:
10.1063/5.0086040)
- M. Bursch, H. Neugebauer, S. Ehlert, and S. Grimme., J. Chem. Phys. 156, 134105 (2022) (doi:
- HYB_MGGA_XC_R2SCANH (id=659): r2SCANh: r2SCAN hybrid like TPSSh with 10% exact exchange
- M. Bursch, H. Neugebauer, S. Ehlert, and S. Grimme., J. Chem. Phys. 156, 134105 (2022) (doi:
10.1063/5.0086040)
- M. Bursch, H. Neugebauer, S. Ehlert, and S. Grimme., J. Chem. Phys. 156, 134105 (2022) (doi:
- HYB_MGGA_XC_REVTPSSH (id=458): revTPSSh
- G. I. Csonka, J. P. Perdew, and A. Ruzsinszky., J. Chem. Theory Comput. 6, 3688 (2010) (doi:
10.1021/ct100488v)
- G. I. Csonka, J. P. Perdew, and A. Ruzsinszky., J. Chem. Theory Comput. 6, 3688 (2010) (doi:
- HYB_MGGA_XC_TPSS0 (id=396): TPSS0 with 25% exact exchange
- S. Grimme., J. Phys. Chem. A 109, 3067-3077 (2005) (doi:
10.1021/jp050036j)
- S. Grimme., J. Phys. Chem. A 109, 3067-3077 (2005) (doi:
- HYB_MGGA_XC_TPSS1KCIS (id=569): TPSS1KCIS for thermochemistry and kinetics
- Y. Zhao, B. J. Lynch, and D. G. Truhlar., Phys. Chem. Chem. Phys. 7, 43-52 (2005) (doi:
10.1039/B416937A)
- Y. Zhao, B. J. Lynch, and D. G. Truhlar., Phys. Chem. Chem. Phys. 7, 43-52 (2005) (doi:
- HYB_MGGA_XC_TPSSH (id=457): TPSSh
- V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew., J. Chem. Phys. 119, 12129 (2003) (doi:
10.1063/1.1626543)
- V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew., J. Chem. Phys. 119, 12129 (2003) (doi:
- HYB_MGGA_XC_WB97M_V (id=531): wB97M-V exchange-correlation functional
- N. Mardirossian and M. Head-Gordon., J. Chem. Phys. 144, 214110 (2016) (doi:
10.1063/1.4952647)
- N. Mardirossian and M. Head-Gordon., J. Chem. Phys. 144, 214110 (2016) (doi:
- HYB_MGGA_XC_X1B95 (id=447): Mixture of X with BC95
- Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 108, 6908 (2004) (doi:
10.1021/jp048147q)
- Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 108, 6908 (2004) (doi:
- HYB_MGGA_XC_XB1K (id=448): Mixture of X with BC95 for kinetics
- Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 108, 6908 (2004) (doi:
10.1021/jp048147q)
- Y. Zhao and D. G. Truhlar., J. Phys. Chem. A 108, 6908 (2004) (doi: