Libxc 5.1.0
This is a list of the functionals available in Libxc 5.1.0
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): Attenuated exchange LDA (erf)
- P. M. W. Gill, R. D. Adamson, and J. A. Pople, Mol. Phys. 88, 1005 (1996) (doi:
10.1080/00268979609484488) - J. Toulouse, A. Savin, and H.-J. Flad, Int. J. Quantum Chem. 100, 1047 (2004) (doi:
10.1002/qua.20259) - Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. 120, 8425 (2004) (doi:
10.1063/1.1688752)
- P. M. W. Gill, R. D. Adamson, and J. A. Pople, Mol. Phys. 88, 1005 (1996) (doi:
- LDA_X_RAE (id=549): Rae self-energy corrected exchange
- A. Rae, Chem. Phys. Lett. 18, 574 (1973) (doi:
10.1016/0009-2614(73)80469-5)
- A. Rae, Chem. Phys. Lett. 18, 574 (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. Muller, and R. M. Dreizler, Phys. Rev. A 52, 2750 (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 (2017) (doi:
10.1002/qua.25312)
- K. Finzel and A. I. Baranov, Int. J. Quantum Chem. 117, 40 (2017) (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. Rasanen, and M. A. L. Marques, Phys. Rev. B 78, 195322 (2008) (doi:
10.1103/PhysRevB.78.195322)
- S. Pittalis, E. Rasanen, 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 (1978) (doi:
10.1063/1.436705)
- G. B. Jr. and S. M. Rothstein, J. Chem. Phys. 69, 1177 (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_GK72 (id=578): Gordon and Kim 1972
- R. G. Gordon and Y. S. Kim, J. Chem. Phys. 56, 3122 (1972) (doi:
10.1063/1.1677649)
- R. G. Gordon and Y. S. Kim, J. Chem. Phys. 56, 3122 (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. Gombas, Fortschr. Phys. 13, 137 (1965) (doi:
10.1002/prop.19650130402)
- P. Gombas, Fortschr. Phys. 13, 137 (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 (1996) (doi:
10.1103/PhysRevA.53.2211) - S. Liu and R. Parr, J. Mol. Struct.: THEOCHEM 501–502, 29 (2000) (doi:
10.1016/S0166-1280(99)00410-8)
- S. Liu and R. G. Parr, Phys. Rev. A 53, 2211 (1996) (doi:
- LDA_C_MCWEENY (id=551): McWeeny 76
- R. McWeeny, in The New World of Quantum Chemistry, edited by B. Pullman and R. Parr (Reidel, Boston, 1976) pp. 3–31 (doi:
10.1007/978-94-010-1523-3_1) - G. B. Jr. and S. M. Rothstein, J. Chem. Phys. 69, 1177 (1978) (doi:
10.1063/1.436705)
- R. McWeeny, in The New World of Quantum Chemistry, edited by B. Pullman and R. Parr (Reidel, Boston, 1976) pp. 3–31 (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 (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 (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), added extra digits to some constants as in the PBE routine (http://dft.rutgers.edu/pubs/PBE.asc) (doi:
10.1103/PhysRevB.45.13244)
- 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 (1995) (doi:
10.1039/FT9959104337)
- P. A. Stewart and P. M. W. Gill, J. Chem. Soc., Faraday Trans. 91, 4337 (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 (1995) (doi:
10.1039/FT9959104337)
- P. A. Stewart and P. M. W. Gill, J. Chem. Soc., Faraday Trans. 91, 4337 (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_MOD (id=13): Perdew & Wang (modified)
- 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), modified to improve the matching between the low- and high-rs parts (doi:
10.1103/PhysRevB.23.5048)
- J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981), modified to improve the matching between the low- and high-rs parts (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)
- 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. Rios, and A. Alavi, Phys. Rev. B 98, 161105 (2018) (doi:
10.1103/PhysRevB.98.161105)
- M. Ruggeri, P. L. Rios, 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. Rios, and A. Alavi, Phys. Rev. B 98, 161105 (2018) (doi:
10.1103/PhysRevB.98.161105)
- M. Ruggeri, P. L. Rios, 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_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 (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_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:
- 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 (1990) (doi:
10.1103/PhysRevA.42.193)
- C. Lee and R. G. Parr, Phys. Rev. A 42, 193 (1990) (doi:
- LDA_XC_LP_B (id=548): Lee-Parr reparametrization B
- C. Lee and R. G. Parr, Phys. Rev. A 42, 193 (1990) (doi:
10.1103/PhysRevA.42.193)
- C. Lee and R. G. Parr, Phys. Rev. A 42, 193 (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 (1996) (doi:
10.1063/1.472753)
- D. J. Tozer, V. E. Ingamells, and N. C. Handy, J. Chem. Phys. 105, 9200 (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 (1993) (doi:
10.1103/PhysRevA.47.918)
- Q. Zhao, M. Levy, and R. G. Parr, Phys. Rev. A 47, 918 (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 (1996) (doi:
10.1103/PhysRevA.53.2211) - S. Liu and R. Parr, J. Mol. Struct.: THEOCHEM 501–502, 29 (2000) (doi:
10.1016/S0166-1280(99)00410-8)
- S. Liu and R. G. Parr, Phys. Rev. A 53, 2211 (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 (1993) (doi:
10.1103/PhysRevA.47.918)
- P. Fuentealba and O. Reyes, Chem. Phys. Lett. 232, 31 (1995) (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. Rasanen, J. G. Vilhena, and M. A. L. Marques, Phys. Rev. A 79, 012503 (2009) (doi:
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10.1103/PhysRevLett.111.036402)
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10.1063/1.450025)
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10.1063/1.451353)
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10.1103/PhysRevB.81.161104)
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10.1063/1.452230)
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10.1063/1.452230)
- A. E. DePristo and J. D. Kress, J. Chem. Phys. 86, 1425 (1987) (doi:
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10.1139/V09-095)
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10.1103/PhysRevB.47.13164)
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10.1103/PhysRevA.83.012509)
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10.1103/PhysRevA.83.012509)
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10.1080/002689797170950)
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10.1080/002689797170950)
- M. Filatov and W. Thiel, Mol. Phys. 91, 847 (1997) (doi:
- GGA_X_G96 (id=107): Gill 96
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10.1080/002689796173813)
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- GGA_X_GG99 (id=535): Gilbert and Gill 1999
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10.1016/S0009-2614(99)00836-2)
- A. T. Gilbert and P. M. Gill, Chem. Phys. Lett. 312, 511 (1999) (doi:
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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_HERMAN (id=104): Herman Xalphabeta GGA
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10.1063/1.2921797)
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10.1063/1.2921797)
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10.1063/1.2921797)
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10.1063/1.2921797)
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10.1080/00268970010018431) - H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115, 3540 (2001) (doi:
10.1063/1.1383587)
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10.1016/S0009-2614(99)00836-2)
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10.1063/1.1590634)
- T. W. Keal and D. J. Tozer, J. Chem. Phys. 119, 3015 (2003) (doi:
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10.1103/PhysRevB.62.10046)
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10.1021/ct8005634)
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- GGA_X_LB (id=160): van Leeuwen & Baerends
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10.1103/PhysRevA.49.2421)
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- GGA_X_LG93 (id=113): Lacks & Gordon 93
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10.1103/PhysRevA.47.4681)
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- GGA_X_LV_RPW86 (id=58): Berland and Hyldgaard
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10.1103/PhysRevB.89.035412)
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10.1021/jp903672e)
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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
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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
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10.1021/ct3002656)
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- GGA_X_OL2 (id=183): Exchange form based on Ou-Yang and Levy v.2
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10.1088/0953-8984/22/2/022201)
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- GGA_X_OPTX (id=110): Handy & Cohen OPTX 01
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10.1080/00268970010018431)
- N. C. Handy and A. J. Cohen, Mol. Phys. 99, 403 (2001) (doi:
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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)
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10.1103/PhysRevLett.80.890)
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- 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-Perez, S. Botti, and M. A. L. Marques, J. Chem. Theory Comput. 11, 3844 (2015) (doi:
10.1021/acs.jctc.5b00529)
- R. Sarmiento-Perez, S. Botti, and M. A. L. Marques, J. Chem. Theory Comput. 11, 3844 (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. Klimes, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010) (doi:
10.1088/0953-8984/22/2/022201)
- J. Klimes, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010) (doi:
- GGA_X_PBEPOW (id=539): PBE power
- Eric Bremond, J. Chem. Phys. 145, 244102 (2016) (doi:
10.1063/1.4972815)
- Eric Bremond, J. Chem. Phys. 145, 244102 (2016) (doi:
- GGA_X_PBETRANS (id=291): Gradient-regulated connection-based correction for the PBE exchange
- Eric Bremond, I. Ciofini, and C. Adamo, Mol. Phys. 114, 1059 (2016) (doi:
10.1080/00268976.2015.1132788)
- Eric Bremond, I. Ciofini, and C. Adamo, Mol. Phys. 114, 1059 (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 Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991) p. 11
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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 Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991) p. 11
- 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_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. Sola, and F. M. Bickelhaupt, J. Comput. Chem. 32, 1117 (2011) (doi:
10.1002/jcc.21693)
- M. Swart, M. Sola, and F. M. Bickelhaupt, J. Comput. Chem. 32, 1117 (2011) (doi:
- GGA_X_RGE2 (id=142): Regularized PBE
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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. Norskov, Phys. Rev. B 59, 7413 (1999) (doi:
10.1103/PhysRevB.59.7413)
- B. Hammer, L. B. Hansen, and J. K. Norskov, Phys. Rev. B 59, 7413 (1999) (doi:
- GGA_X_RPW86 (id=144): Refitted Perdew & Wang 86
- E. D. Murray, K. Lee, and D. C. Langreth, J. Chem. Theory Comput. 5, 2754 (2009) (doi:
10.1021/ct900365q)
- E. 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 (2013) (doi:
10.1016/j.cplett.2013.06.045)
- M. Swart, Chem. Phys. Lett. 580, 166 (2013) (doi:
- GGA_X_SFAT (id=530): Short-range recipe for B88 functional - Yukawa
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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
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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
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10.1063/1.2912068)
- Y. Zhao and D. G. Truhlar, J. Chem. Phys. 128, 184109 (2008) (doi:
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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. Sola, and F. M. Bickelhaupt, J. Chem. Phys. 131, 094103 (2009) (doi:
10.1063/1.3213193)
- M. Swart, M. Sola, 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. Sola, and F. M. Bickelhaupt, J. Chem. Phys. 131, 094103 (2009) (doi:
10.1063/1.3213193)
- M. Swart, M. Sola, and F. M. Bickelhaupt, J. Chem. Phys. 131, 094103 (2009) (doi:
- GGA_X_SSB_SW (id=90): Swart, Sola and Bickelhaupt correction to PBE
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10.3233/JCM-2009-0230)
- M. Swart, M. Sola, 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), arXiv:1409.4834 [cond-mat.mtrl-sci]
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- 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), arXiv:1409.4834 [cond-mat.mtrl-sci]
- 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 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 (2002) (doi:
10.1063/1.1457432) - E. I. Proynov and A. J. Thakkar, Int. J. Quantum Chem. 106, 436 (2006) (doi:
10.1002/qua.20758)
- N. C. Handy and A. J. Cohen, J. Chem. Phys. 116, 5411 (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): GAM functional from Minnesota
- H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar, Phys. Chem. Chem. Phys. 17, 12146 (2015) (doi:
10.1039/C5CP01425E)
- H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar, Phys. Chem. Chem. Phys. 17, 12146 (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_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 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 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 (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 (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 (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 (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_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. Gazquez, S. B. Trickey, and A. Vela, J. Chem. Phys. 136, 104108 (2012) (doi:
10.1063/1.3691197)
- J. M. del Campo, J. L. Gazquez, S. B. Trickey, and A. Vela, J. Chem. Phys. 136, 104108 (2012) (doi:
- GGA_C_PBE_SOL (id=133): Perdew, Burke & Ernzerhof SOL
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10.1103/PhysRevB.86.035130)
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- GGA_C_PW91 (id=134): Perdew & Wang 91
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- GGA_C_REVTCA (id=99): Tognetti, Cortona, Adamo (revised)
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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
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10.1021/ct8005369)
- A. Ruzsinszky, G. I. Csonka, and G. E. Scuseria, J. Chem. Theory Comput. 5, 763 (2009) (doi:
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10.1103/PhysRevLett.115.036402)
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10.1063/1.3663871)
- R. Peverati and D. G. Truhlar, J. Chem. Phys. 135, 191102 (2011) (doi:
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10.1063/1.3213193)
- M. Swart, M. Sola, and F. M. Bickelhaupt, J. Chem. Phys. 131, 094103 (2009) (doi:
- GGA_C_TAU_HCTH (id=281): correlation part of tau-hcth
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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
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10.1063/1.3243845)
- A. J. Thakkar and S. P. McCarthy, J. Chem. Phys. 131, 134109 (2009) (doi:
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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 (1994) (doi:
10.1016/0301-0104(93)E0444-Z)
- L. C. Wilson, Chem. Phys. 181, 337 (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
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10.1103/PhysRevB.41.12930)
- L. C. Wilson and M. Levy, Phys. Rev. B 41, 12930 (1990) (doi:
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10.1063/1.1771632)
- X. Xu and W. A. Goddard, J. Chem. Phys. 121, 4068 (2004) (doi:
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10.1103/PhysRevB.84.233103)
- L. A. Constantin, E. Fabiano, and F. Della Sala, Phys. Rev. B 84, 233103 (2011) (doi:
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- 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:
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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
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10.1021/ct500902p)
- E. Fabiano, L. A. Constantin, P. Cortona, and F. Della Sala, J. Chem. Theory Comput. 11, 122 (2015) (doi:
- 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_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
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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
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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
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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
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10.1021/acs.jpclett.6b02757)
- P. Verma and D. G. Truhlar, J. Phys. Chem. Lett. 8, 380 (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 (2004) (doi:
10.1063/1.1784777)
- T. W. Keal and D. J. Tozer, J. Chem. Phys. 121, 5654 (2004) (doi:
- GGA_XC_LB07 (id=589): Livshits and Baer, empirical functional
- E. Livshits and R. Baer, Phys. Chem. Chem. Phys. 9, 2932 (2007) (doi:
10.1039/B617919C)
- E. Livshits and R. Baer, Phys. Chem. Chem. Phys. 9, 2932 (2007) (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
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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-Espindola, J. L. Gazquez, A. Vela, and S. B. Trickey, J. Chem. Theory Comput. 15, 303 (2019) (doi:
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- J. Carmona-Espindola, J. L. Gazquez, A. Vela, and S. B. Trickey, J. Chem. Theory Comput. 15, 303 (2019) (doi:
- GGA_XC_OBLYP_D (id=67): oBLYP-D functional of Goerigk and Grimme
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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
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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 (1972) (doi:
10.1515/zna-1972-8-903)
- R. Baltin, Z. Naturforsch. A 27, 1176 (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 (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 (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), [J. Exp. Theor. Phys. 4, 328 (1957)]
- D. A. Kirznits, Zh. Eksp. Teor. Fiz. 32, 115 (1957), [J. Exp. Theor. Phys. 5, 64 (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. Gazquez and J. Robles, J. Chem. Phys. 76, 1467 (1982) (doi:
10.1063/1.443107)
- J. L. Gazquez 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. Smiga, and F. Della Sala, Phys. Rev. B 95, 115153 (2017) (doi:
10.1103/PhysRevB.95.115153)
- L. A. Constantin, E. Fabiano, S. Smiga, 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. Smiga, and F. Della Sala, Phys. Rev. B 95, 115153 (2017) (doi:
10.1103/PhysRevB.95.115153)
- L. A. Constantin, E. Fabiano, S. Smiga, 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. Ludena, in Cond. Matt. Theor., Vol. 1, edited by F. B. Malik (Plenum, New York, 1986) p. 183
- 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 (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 (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 (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 (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 (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 (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, Ph.D. thesis, Harvard University (1983)
- 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 (2018), pMID: 30019904 (doi:
10.1021/acs.jpclett.8b01926)
- L. A. Constantin, E. Fabiano, and F. Della Sala, J. Phys. Chem. Lett. 9, 4385 (2018), pMID: 30019904 (doi:
- GGA_K_RATIONAL_P (id=218): RATIONAL^p by Lehtomaki and Lopez-Acevedo (by default p=3/2, C2=0.7687)
- J. Lehtomaki and O. Lopez-Acevedo, Phys. Rev. B 100, 165111 (2019) (doi:
10.1103/PhysRevB.100.165111)
- J. Lehtomaki 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 Weizsacker, Z. Phys. 96, 431 (1935) (doi:
10.1007/BF01337700)
- C. F. von Weizsacker, 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. Wesolowski, Int. J. Quantum Chem. 89, 441 (2002) (doi:
10.1002/qua.10306)
- F. Tran and T. A. Wesolowski, 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. Wesolowski, Int. J. Quantum Chem. 89, 441 (2002) (doi:
10.1002/qua.10306)
- F. Tran and T. A. Wesolowski, 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. Wesolowski, Int. J. Quantum Chem. 89, 441 (2002) (doi:
10.1002/qua.10306)
- F. Tran and T. A. Wesolowski, 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. Wesolowski, Int. J. Quantum Chem. 89, 441 (2002) (doi:
10.1002/qua.10306)
- F. Tran and T. A. Wesolowski, Int. J. Quantum Chem. 89, 441 (2002) (doi:
- GGA_K_VJKS (id=519): Vitos, Johansson, Kollar, and Skriver
- L. Vitos, B. Johansson, J. Kollar, and H. L. Skriver, Phys. Rev. A 61, 052511 (2000) (doi:
10.1103/PhysRevA.61.052511)
- L. Vitos, B. Johansson, J. Kollar, 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. Kollar, Phys. Rev. B 57, 12611 (1998) (doi:
10.1103/PhysRevB.57.12611)
- L. Vitos, H. L. Skriver, and J. Kollar, 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 Weizsacker, Z. Phys. 96, 431 (1935) (doi:
10.1007/BF01337700)
- C. F. von Weizsacker, 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:
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 (2017) (doi:
10.1021/acs.jpca.7b03686)
- S. Jana and P. Samal, J. Phys. Chem. A 121, 4804 (2017) (doi:
- MGGA_X_2D_PRHG07 (id=210): Pittalis-Rasanen-Helbig-Gross 2007
- S. Pittalis, E. Rasanen, N. Helbig, and E. K. U. Gross, Phys. Rev. B 76, 235314 (2007) (doi:
10.1103/PhysRevB.76.235314)
- S. Pittalis, E. Rasanen, 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. Rasanen, N. Helbig, and E. K. U. Gross, Phys. Rev. B 76, 235314 (2007) (doi:
10.1103/PhysRevB.76.235314) - S. Pittalis, E. Rasanen, and C. R. Proetto, Phys. Rev. B 81, 115108 (2010) (doi:
10.1103/PhysRevB.81.115108)
- S. Pittalis, E. Rasanen, 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 (2000) (doi:
10.1063/1.480951)
- A. D. Becke, J. Chem. Phys. 112, 4020 (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 (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 (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 (2001) (doi:
10.1063/1.1388047)
- J. Tao, J. Chem. Phys. 115, 3519 (2001) (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 (1996) (doi:
10.1080/00268979600100561)
- R. M. Koehl, G. K. Odom, and G. E. Scuseria, Mol. Phys. 87, 835 (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 (1996) (doi:
10.1080/00268979600100561)
- R. M. Koehl, G. K. Odom, and G. E. Scuseria, Mol. Phys. 87, 835 (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 (1972) (doi:
10.1103/PhysRevC.5.1472) - R. M. Koehl, G. K. Odom, and G. E. Scuseria, Mol. Phys. 87, 835 (1996) (doi:
10.1080/00268979600100561)
- J. W. Negele and D. Vautherin, Phys. Rev. C 5, 1472 (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 (1996) (doi:
10.1080/00268979600100561)
- R. M. Koehl, G. K. Odom, and G. E. Scuseria, Mol. Phys. 87, 835 (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, Meta-local density functionals: a new rung on jacob’s ladder, (2020), arXiv:2006.16835 [physics.chem-ph]
- MGGA_X_JK (id=256): Jemmer-Knowles meta-GGA exchange
- P. Jemmer and P. J. Knowles, Phys. Rev. A 51, 3571 (1995) (doi:
10.1103/PhysRevA.51.3571)
- P. Jemmer and P. J. Knowles, Phys. Rev. A 51, 3571 (1995) (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 (2019) (doi:
10.1039/C9CP03356D)
- A. Patra, S. Jana, H. Myneni, and P. Samal, Phys. Chem. Chem. Phys. 21, 19639 (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_MGGAC (id=711): MGGAC of Patras 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 (2016) (doi:
10.1021/acs.jctc.5b01082)
- H. S. Yu, X. He, and D. G. Truhlar, J. Chem. Theory Comput. 12, 1280 (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), arXiv:1805.11707v1 [physics.chem-ph]
- 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 (2015) (doi:
10.1073/pnas.1423145112)
- J. Sun, J. P. Perdew, and A. Ruzsinszky, Proc. Natl. Acad. Sci. U. S. A. 112, 685 (2015) (doi:
- MGGA_X_MVSB (id=302): MVSbeta exchange by Furness and Sun
- J. W. Furness and J. Sun, ArXiv e-prints (2018), arXiv:1805.11707v1 [physics.chem-ph]
- MGGA_X_MVSBS (id=303): MVSbeta* exchange by Furness and Sun
- J. W. Furness and J. Sun, ArXiv e-prints (2018), arXiv:1805.11707v1 [physics.chem-ph]
- 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 (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 (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 (2020) (doi:
- MGGA_X_R2SCANL (id=718): Deorbitalized re-regularized SCAN (r2SCAN-L) exchange
- D. Mejia-Rodriguez 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 (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 (2020) (doi:
10.1021/acs.jpclett.0c03077)
- D. Mejia-Rodriguez and S. B. Trickey, Phys. Rev. B 102, 121109 (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 (2012) (doi:
10.1021/ct300269u)
- A. Ruzsinszky, J. Sun, B. Xiao, and G. I. Csonka, J. Chem. Theory Comput. 8, 2078 (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 (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 (2017) (doi:
- MGGA_X_REVSCAN (id=581): revised SCAN
- P. D. Mezei, G. I. Csonka, and M. Kallay, J. Chem. Theory Comput. 14, 2469 (2018) (doi:
10.1021/acs.jctc.8b00072)
- P. D. Mezei, G. I. Csonka, and M. Kallay, J. Chem. Theory Comput. 14, 2469 (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. Kallay, J. Chem. Theory Comput. 14, 2469 (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 (2019) (doi:
10.1021/acs.jpca.9b02921)
- S. Jana, K. Sharma, and P. Samal, J. Phys. Chem. A 123, 6356 (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 (1978) (doi:
10.1016/0370-2693(78)90509-9) - R. M. Koehl, G. K. Odom, and G. E. Scuseria, Mol. Phys. 87, 835 (1996) (doi:
10.1080/00268979600100561)
- X. Campi and A. Bouyssy, Phys. Lett. B 73, 263 (1978) (doi:
- MGGA_X_RPP09 (id=209): Rasanen, Pittalis & Proetto 09
- E. Rasanen, S. Pittalis, and C. R. Proetto, J. Chem. Phys. 132, 044112 (2010) (doi:
10.1063/1.3300063)
- E. Rasanen, S. Pittalis, and C. R. Proetto, J. Chem. Phys. 132, 044112 (2010) (doi:
- MGGA_X_RSCAN (id=493): Regularized SCAN exchange by Bartok and Yates
- A. P. Bartok and J. R. Yates, J. Chem. Phys. 150, 161101 (2019) (doi:
10.1063/1.5094646)
- A. P. Bartok 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 (2018) (doi:
10.1021/acs.jctc.8b00288)
- A. J. Garza, A. T. Bell, and M. Head-Gordon, J. Chem. Theory Comput. 14, 3083 (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. Kummel, Phys. Rev. Res. 1, 033082 (2019) (doi:
10.1103/PhysRevResearch.1.033082)
- T. Aschebrock and S. Kummel, 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 (2000) (doi:
10.1103/PhysRevB.62.15527)
- T. Tsuneda and K. Hirao, Phys. Rev. B 62, 15527 (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_VT84 (id=541): meta-GGA version of VT{8,4} GGA
- J. M. del Campo, J. L. Gazquez, S. Trickey, and A. Vela, Chem. Phys. Lett. 543, 179 (2012) (doi:
10.1016/j.cplett.2012.06.025)
- J. M. del Campo, J. L. Gazquez, S. Trickey, and A. Vela, Chem. Phys. Lett. 543, 179 (2012) (doi:
meta-GGA correlation
- MGGA_C_B88 (id=571): Meta-GGA correlation by Becke
- A. D. Becke, J. Chem. Phys. 88, 1053 (1988) (doi:
10.1063/1.454274)
- A. D. Becke, J. Chem. Phys. 88, 1053 (1988) (doi:
- MGGA_C_B94 (id=397): Becke 1994 meta-GGA correlation
- A. D. Becke, Int. J. Quantum Chem. 52, 625 (1994) (doi:
https://doi.org/10.1002/qua.560520855)
- A. D. Becke, Int. J. Quantum Chem. 52, 625 (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_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, Meta-local density functionals: a new rung on jacob’s ladder, (2020), arXiv:2006.16835 [physics.chem-ph]
- MGGA_C_KCIS (id=562): Krieger, Chen, Iafrate, and Savin
- J. Rey and A. Savin, Int. J. Quantum Chem. 69, 581 (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, in Electron Correlations and Materials Properties, edited by A. Gonis, N. Kioussis, and M. Ciftan (Springer US, Boston, MA, 1999) pp. 463–477 (doi:
10.1007/978-1-4615-4715-0_28) - J. B. Krieger, J. Chen, and S. Kurth, AIP Conf. Proc. 577, 48 (2001) (doi:
10.1063/1.1390178) - S. Kurth, J. P. Perdew, and P. Blaha, Int. J. Quantum Chem. 75, 889 (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 (2002) (doi:
10.1063/1.1521432)
- J. Rey and A. Savin, Int. J. Quantum Chem. 69, 581 (1998) (doi:
- MGGA_C_KCISK (id=638): Krieger, Chen, and Kurth
- J. Rey and A. Savin, Int. J. Quantum Chem. 69, 581 (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, in Electron Correlations and Materials Properties, edited by A. Gonis, N. Kioussis, and M. Ciftan (Springer US, Boston, MA, 1999) pp. 463–477 (doi:
10.1007/978-1-4615-4715-0_28) - J. B. Krieger, J. Chen, and S. Kurth, AIP Conf. Proc. 577, 48 (2001) (doi:
10.1063/1.1390178) - S. Kurth, J. P. Perdew, and P. Blaha, Int. J. Quantum Chem. 75, 889 (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 (2002) (doi:
10.1063/1.1521432)
- J. Rey and A. Savin, Int. J. Quantum Chem. 69, 581 (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
- 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 (2016) (doi:
10.1039/C6SC00705H)
- H. S. Yu, X. He, S. L. Li, and D. G. Truhlar, Chem. Sci. 7, 5032 (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 (2016) (doi:
10.1021/acs.jctc.5b01082)
- H. S. Yu, X. He, and D. G. Truhlar, J. Chem. Theory Comput. 12, 1280 (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 (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 (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 (2020) (doi:
- MGGA_C_R2SCANL (id=719): Deorbitalized re-regularized SCAN (r2SCAN-L) correlation
- D. Mejia-Rodriguez 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 (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 (2020) (doi:
10.1021/acs.jpclett.0c03077)
- D. Mejia-Rodriguez 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 (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 (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 (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 (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 (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 (2019) (doi:
- MGGA_C_REVSCAN (id=582): revised SCAN
- P. D. Mezei, G. I. Csonka, and M. Kallay, J. Chem. Theory Comput. 14, 2469 (2018) (doi:
10.1021/acs.jctc.8b00072)
- P. D. Mezei, G. I. Csonka, and M. Kallay, J. Chem. Theory Comput. 14, 2469 (2018) (doi:
- MGGA_C_REVSCAN_VV10 (id=585): REVSCAN + VV10 correlation
- P. D. Mezei, G. I. Csonka, and M. Kallay, J. Chem. Theory Comput. 14, 2469 (2018) (doi:
10.1021/acs.jctc.8b00072)
- P. D. Mezei, G. I. Csonka, and M. Kallay, J. Chem. Theory Comput. 14, 2469 (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 (2019) (doi:
10.1021/acs.jpca.9b02921)
- S. Jana, K. Sharma, and P. Samal, J. Phys. Chem. A 123, 6356 (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_RSCAN (id=494): Regularized SCAN correlation by Bartok and Yates
- A. P. Bartok and J. R. Yates, J. Chem. Phys. 150, 161101 (2019) (doi:
10.1063/1.5094646)
- A. P. Bartok 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_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 (2017) (doi:
10.1021/acs.jpcc.7b01066)
- P. Verma and D. G. Truhlar, J. Phys. Chem. C 121, 7144 (2017) (doi:
- MGGA_XC_LP90 (id=564): Lee & Parr, Eq. (56)
- C. Lee and R. G. Parr, Phys. Rev. A 42, 193 (1990) (doi:
10.1103/PhysRevA.42.193)
- C. Lee and R. G. Parr, Phys. Rev. A 42, 193 (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_ZLP (id=42): Zhao, Levy & Parr, Eq. (21)
- Q. Zhao, M. Levy, and R. G. Parr, Phys. Rev. A 47, 918 (1993) (doi:
10.1103/PhysRevA.47.918)
- Q. Zhao, M. Levy, and R. G. Parr, Phys. Rev. A 47, 918 (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), [J. Exp. Theor. Phys. 4, 328 (1957)]
- D. A. Kirznits, Zh. Eksp. Teor. Fiz. 32, 115 (1957), [J. Exp. Theor. Phys. 5, 64 (1957)]
- MGGA_K_GEA4 (id=628): Fourth-order gradient expansion
- C. H. Hodges, Can. J. Phys. 51, 1428 (1973) (doi:
10.1139/p73-189)
- C. H. Hodges, Can. J. Phys. 51, 1428 (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 (2018), pMID: 30019904 (doi:
10.1021/acs.jpclett.8b01926)
- L. A. Constantin, E. Fabiano, and F. Della Sala, J. Phys. Chem. Lett. 9, 4385 (2018), pMID: 30019904 (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: