110 lines
3.0 KiB
TOML
110 lines
3.0 KiB
TOML
# LDA functionals. Parameter values verified against libxc 7.0.0 src/lda_*.c.
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[LDA_X]
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name = "Slater exchange"
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maple_name = "lda_x"
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family = "lda"
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kind = "x"
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kernel = "lda_x"
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libxc_id = 1
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citation = "P. A. M. Dirac, Proc. Cambridge Philos. Soc. 26, 376 (1930); F. Bloch, Z. Phys. 57, 545 (1929)"
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doi = "10.1017/S0305004100016108"
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[LDA_X.parameters]
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alpha = 1.0
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[LDA_C_VWN]
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name = "Vosko, Wilk & Nusair correlation (VWN5)"
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maple_name = "lda_c_vwn"
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family = "lda"
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kind = "c"
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kernel = "lda_c_vwn"
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libxc_id = 7
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citation = "S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)"
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doi = "10.1139/p80-159"
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[LDA_C_VWN_RPA]
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name = "Vosko, Wilk & Nusair correlation (RPA parametrization)"
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maple_name = "lda_c_vwn_rpa"
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family = "lda"
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kind = "c"
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kernel = "lda_c_vwn_rpa"
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libxc_id = 8
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citation = "S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)"
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doi = "10.1139/p80-159"
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[LDA_C_PW]
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name = "Perdew & Wang 1992 correlation"
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maple_name = "lda_c_pw"
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family = "lda"
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kind = "c"
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kernel = "lda_c_pw"
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libxc_id = 12
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citation = "J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992)"
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doi = "10.1103/PhysRevB.45.13244"
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[LDA_C_PW.parameters]
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pp = [1.0, 1.0, 1.0]
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a = [0.031091, 0.015545, 0.016887]
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alpha1 = [0.21370, 0.20548, 0.11125]
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beta1 = [7.5957, 14.1189, 10.357]
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beta2 = [3.5876, 6.1977, 3.6231]
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beta3 = [1.6382, 3.3662, 0.88026]
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beta4 = [0.49294, 0.62517, 0.49671]
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fz20 = 1.709921
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[LDA_C_PW_MOD]
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name = "Perdew & Wang 1992 correlation, modified (higher-precision constants)"
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maple_name = "lda_c_pw"
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family = "lda"
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kind = "c"
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kernel = "lda_c_pw"
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libxc_id = 13
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citation = "J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992)"
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doi = "10.1103/PhysRevB.45.13244"
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[LDA_C_PW_MOD.parameters]
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pp = [1.0, 1.0, 1.0]
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a = [0.0310907, 0.01554535, 0.0168869]
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alpha1 = [0.21370, 0.20548, 0.11125]
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beta1 = [7.5957, 14.1189, 10.357]
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beta2 = [3.5876, 6.1977, 3.6231]
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beta3 = [1.6382, 3.3662, 0.88026]
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beta4 = [0.49294, 0.62517, 0.49671]
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fz20 = 1.709920934161365617563962776245
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[LDA_C_OB_PW]
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name = "Ortiz & Ballone refit of PW92 correlation"
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maple_name = "lda_c_pw"
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family = "lda"
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kind = "c"
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kernel = "lda_c_pw"
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libxc_id = 14
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citation = "G. Ortiz and P. Ballone, Phys. Rev. B 50, 1391 (1994)"
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doi = "10.1103/PhysRevB.50.1391"
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[LDA_C_OB_PW.parameters]
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pp = [1.0, 1.0, 1.0]
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a = [0.031091, 0.015545, 0.016887]
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alpha1 = [0.026481, 0.022465, 0.11125]
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beta1 = [7.5957, 14.1189, 10.357]
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beta2 = [3.5876, 6.1977, 3.6231]
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beta3 = [-0.46647, -0.56043, 0.88026]
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beta4 = [0.13354, 0.11313, 0.49671]
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fz20 = 1.709921
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[LDA_C_PW_RPA]
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name = "Perdew & Wang 1992 fit of the RPA"
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maple_name = "lda_c_pw"
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family = "lda"
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kind = "c"
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kernel = "lda_c_pw"
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libxc_id = 25
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citation = "J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992)"
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doi = "10.1103/PhysRevB.45.13244"
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[LDA_C_PW_RPA.parameters]
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pp = [0.75, 0.75, 1.0]
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a = [0.031091, 0.015545, 0.016887]
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alpha1 = [0.082477, 0.035374, 0.028829]
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beta1 = [5.1486, 6.4869, 10.357]
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beta2 = [1.6483, 1.3083, 3.6231]
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beta3 = [0.23647, 0.15180, 0.47990]
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beta4 = [0.20614, 0.082349, 0.12279]
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fz20 = 1.709921
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