A fast and precise DFT wavelet code

XC codes

A fast and precise DFT wavelet code
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Native ABINIT XC codes (see Abinit web page)

Code Description
0 No semi-local xc, Hartree potential
1 LDA or LSD, Teter Pade parametrization
(S. Goedecker, M. Teter, J. Hütter, Phys. Rev. B54, 1703 (1996)), which reproduces Perdew-Wang (which reproduces Ceperley-Alder!)
2 LDA, Perdew-Zunger-Ceperley-Alder (no spin-polarization)
3 LDA, old Teter rational polynomial parametrization
fit to Ceperley-Alder data (no spin-polarization)
4 LDA, Wigner functional (no spin-polarization)
5 LDA, Hedin-Lundqvist functional (no spin-polarization)
6 LDA, "X-alpha" functional (no spin-polarization)
7 LDA or LSD, Perdew-Wang 92 functional
8 LDA or LSD, x-only part of the Perdew-Wang 92 functional
9 LDA or LSD, x- and RPA correlation part of the Perdew-Wang 92 functional
11 GGA, Perdew-Burke-Ernzerhof GGA functional
12 GGA, x-only part of Perdew-Burke-Ernzerhof GGA functional
13 GGA potential of van Leeuwen-Baerends, while for energy, Perdew-Wang 92 functional
14 GGA, revPBE of Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998)
15 Norskov, Phys. Rev. B 59, 7413 (1999)
16 GGA, HTCH93 of F.A. Hamprecht, A.J. Cohen, D.J. Tozer, N.C. Handy, J. Chem. Phys. 109, 6264 (1998)
17 GGA, HTCH120 of A.D. Boese, N.L. Doltsinis, N.C. Handy, and M. Sprik, J. Chem. Phys 112, 1670 (1998)
– The usual HCTH functional
20 Fermi-Amaldi xc
(-1/N Hartree energy, where N is the number of electrons per cell, G=0 is not taken into account however),
for TDDFT tests. No spin-polarisation.
21 same as 20, except that the xc-kernel is the LDA (ixc=1) one, for TDDFT tests
22 same as 20, except that the xc-kernel is the Burke-Petersilka-Gross hybrid, for TDDFT tests
23 GGA of Z. Wu and R.E. Cohen, Phys. Rev. 73, 235116 (2006)
26 GGA, HTCH147 of A.D. Boese, N.L. Doltsinis, N.C. Handy, and M. Sprik, J. Chem. Phys 112, 1670 (1998)
27 GGA, HTCH407 of A.D. Boese, and N.C. Handy, J. Chem. Phys 114, 5497 (2001)
100 Hartree-Fock exchange only

libXC functional codes

See The xc web page for more explanation.

In the input file ’input.dft’, you have to specify a code from this table made with a negative sign concatenated with two integers, one for exchange part and another one for correlation part.

Code XC Code Description
1 XC_LDA_X Exchange
2 XC_LDA_C_WIGNER Wigner parametrization
3 XC_LDA_C_RPA Random Phase Approximation
4 XC_LDA_C_HL Hedin & Lundqvist
5 XC_LDA_C_GL Gunnarson & Lundqvist
6 XC_LDA_C_XALPHA Slater Xalpha
7 XC_LDA_C_VWN Vosko, Wilk, & Nussair
8 XC_LDA_C_VWN_RPA Vosko, Wilk, & Nussair (RPA)
9 XC_LDA_C_PZ Perdew & Zunger
10 XC_LDA_C_PZ_MOD Perdew & Zunger (Modified)
11 XC_LDA_C_OB_PZ Ortiz & Ballone (PZ)
12 XC_LDA_C_PW Perdew & Wang
13 XC_LDA_C_PW_MOD Perdew & Wang (Modified)
14 XC_LDA_C_OB_PW Ortiz & Ballone (PW)
15 XC_LDA_C_2D_AMGB Attacalite et al
16 XC_LDA_C_2D_PRM Pittalis, Rasanen & Marques correlation in 2D
17 XC_LDA_C_vBH von Barth & Hedin
18 XC_LDA_C_1D_CSC Casula, Sorella, and Senatore 1D correlation
19 XC_LDA_X_2D Exchange in 2D
20 XC_LDA_XC_TETER93 Teter 93 parametrization
21 XC_LDA_X_1D Exchange in 1D
101 XC_GGA_X_PBE Perdew, Burke & Ernzerhof exchange
102 XC_GGA_X_PBE_R Perdew, Burke & Ernzerhof exchange (revised)
103 XC_GGA_X_B86 Becke 86 Xalpha,beta,gamma
104 XC_GGA_X_B86_R Becke 86 Xalpha,beta,gamma (reoptimized)
105 XC_GGA_X_B86_MGC Becke 86 Xalpha,beta,gamma (with mod. grad. correction)
106 XC_GGA_X_B88 Becke 88
107 XC_GGA_X_G96 Gill 96
108 XC_GGA_X_PW86 Perdew & Wang 86
109 XC_GGA_X_PW91 Perdew & Wang 91
110 XC_GGA_X_OPTX Handy & Cohen OPTX 01
111 XC_GGA_X_DK87_R1 dePristo & Kress 87 (version R1)
112 XC_GGA_X_DK87_R2 dePristo & Kress 87 (version R2)
113 XC_GGA_X_LG93 Lacks & Gordon 93
114 XC_GGA_X_FT97_A Filatov & Thiel 97 (version A)
115 XC_GGA_X_FT97_B Filatov & Thiel 97 (version B)
116 XC_GGA_X_PBE_SOL Perdew, Burke & Ernzerhof exchange (solids)
117 XC_GGA_X_RPBE Hammer, Hansen & Norskov (PBE-like)
118 XC_GGA_X_WC Wu & Cohen
119 XC_GGA_X_mPW91 Modified form of PW91 by Adamo & Barone
120 XC_GGA_X_AM05 Armiento & Mattsson 05 exchange
121 XC_GGA_X_PBEA Madsen (PBE-like)
122 XC_GGA_X_MPBE Adamo & Barone modification to PBE
123 XC_GGA_X_XPBE xPBE reparametrization by Xu & Goddard
124 XC_GGA_X_2D_B86_MGC Becke 86 MGC for 2D systems
125 XC_GGA_X_BAYESIAN Bayesian best fit for the enhancement factor
126 XC_GGA_X_PBE_JSJR JSJR reparametrization by Pedroza, Silva & Capelle
127 XC_GGA_X_2D_B88 Becke 88 in 2D
128 XC_GGA_X_2D_B86 Becke 86 Xalpha,beta,gamma
129 XC_GGA_X_2D_PBE Perdew, Burke & Ernzerhof exchange in 2D
130 XC_GGA_C_PBE Perdew, Burke & Ernzerhof correlation
131 XC_GGA_C_LYP Lee, Yang & Parr
132 XC_GGA_C_P86 Perdew 86
133 XC_GGA_C_PBE_SOL Perdew, Burke & Ernzerhof correlation SOL
134 XC_GGA_C_PW91 Perdew & Wang 91
135 XC_GGA_C_AM05 Armiento & Mattsson 05 correlation
136 XC_GGA_C_XPBE xPBE reparametrization by Xu & Goddard
137 XC_GGA_C_LM Langreth and Mehl correlation
138 XC_GGA_C_PBE_JRGX JRGX reparametrization by Pedroza, Silva & Capelle
139 XC_GGA_X_OPTB88_VDW Becke 88 reoptimized to be used with vdW functional of Dion et al
140 XC_GGA_X_PBEK1_VDW PBE reparametrization for vdW
141 XC_GGA_X_OPTPBE_VDW PBE reparametrization for vdW
160 XC_GGA_XC_LB van Leeuwen & Baerends
161 XC_GGA_XC_HCTH_93 HCTH functional fitted to 93 molecules
162 XC_GGA_XC_HCTH_120 HCTH functional fitted to 120 molecules
163 XC_GGA_XC_HCTH_147 HCTH functional fitted to 147 molecules
164 XC_GGA_XC_HCTH_407 HCTH functional fitted to 147 molecules
165 XC_GGA_XC_EDF1 Empirical functionals from Adamson, Gill, and Pople
166 XC_GGA_XC_XLYP XLYP functional
167 XC_GGA_XC_B97 Becke 97
168 XC_GGA_XC_B97_1 Becke 97-1
169 XC_GGA_XC_B97_2 Becke 97-2
170 XC_GGA_XC_B97_D Grimme functional to be used with C6 vdW term
171 XC_GGA_XC_B97_K Boese-Martin for Kinetics
172 XC_GGA_XC_B97_3 Becke 97-3
173 XC_GGA_XC_PBE1W Functionals fitted for water
174 XC_GGA_XC_MPWLYP1W Functionals fitted for water
175 XC_GGA_XC_PBELYP1W Functionals fitted for water
176 XC_GGA_XC_SB98_1a Schmider-Becke 98 parameterization 1a
177 XC_GGA_XC_SB98_1b Schmider-Becke 98 parameterization 1b
178 XC_GGA_XC_SB98_1c Schmider-Becke 98 parameterization 1c
179 XC_GGA_XC_SB98_2a Schmider-Becke 98 parameterization 2a
180 XC_GGA_XC_SB98_2b Schmider-Becke 98 parameterization 2b
181 XC_GGA_XC_SB98_2c Schmider-Becke 98 parameterization 2c
401 XC_HYB_GGA_XC_B3PW91 The original hybrid proposed by Becke
402 XC_HYB_GGA_XC_B3LYP The (in)famous B3LYP
403 XC_HYB_GGA_XC_B3P86 Perdew 86 hybrid similar to B3PW91
404 XC_HYB_GGA_XC_O3LYP hybrid using the optx functional
405 XC_HYB_GGA_XC_mPW1K mixture of mPW91 and PW91 optimized for kinetics
406 XC_HYB_GGA_XC_PBEH aka PBE0 or PBE1PBE
407 XC_HYB_GGA_XC_B97 Becke 97
408 XC_HYB_GGA_XC_B97_1 Becke 97-1
410 XC_HYB_GGA_XC_B97_2 Becke 97-2
411 XC_HYB_GGA_XC_X3LYP maybe the best hybrid
412 XC_HYB_GGA_XC_B1WC Becke 1-parameter mixture of WC and PBE
413 XC_HYB_GGA_XC_B97_K Boese-Martin for Kinetics
414 XC_HYB_GGA_XC_B97_3 Becke 97-3
415 XC_HYB_GGA_XC_mPW3PW mixture with the mPW functional
416 XC_HYB_GGA_XC_B1LYP Becke 1-parameter mixture of B88 and LYP
417 XC_HYB_GGA_XC_B1PW91 Becke 1-parameter mixture of B88 and PW91
418 XC_HYB_GGA_XC_mPW1PW Becke 1-parameter mixture of mPW91 and PW91
419 XC_HYB_GGA_XC_mPW3LYP mixture of mPW and LYP
420 XC_HYB_GGA_XC_SB98_1a Schmider-Becke 98 parameterization 1a
421 XC_HYB_GGA_XC_SB98_1b Schmider-Becke 98 parameterization 1b
422 XC_HYB_GGA_XC_SB98_1c Schmider-Becke 98 parameterization 1c
423 XC_HYB_GGA_XC_SB98_2a Schmider-Becke 98 parameterization 2a
424 XC_HYB_GGA_XC_SB98_2b Schmider-Becke 98 parameterization 2b
425 XC_HYB_GGA_XC_SB98_2c Schmider-Becke 98 parameterization 2c
201 XC_MGGA_X_LTA Local tau approximation of Ernzerhof & Scuseria
202 XC_MGGA_X_TPSS Perdew, Tao, Staroverov & Scuseria exchange
203 XC_MGGA_X_M06L Zhao, Truhlar exchange
204 XC_MGGA_X_GVT4 GVT4 from Van Voorhis and Scuseria (exchange part)
205 XC_MGGA_X_TAU_HCTH tau-HCTH from Boese and Handy
206 XC_MGGA_X_BR89 Becke-Roussel 89
207 XC_MGGA_X_BJ06 Becke & Johnson correction to Becke-Roussel 89
208 XC_MGGA_X_TB09 Tran & Blaha correction to Becke & Johnson
209 XC_MGGA_X_RPP09 Rasanen, Pittalis, and Proetto correction to Becke & Johnson
231 XC_MGGA_C_TPSS Perdew, Tao, Staroverov & Scuseria correlation
232 XC_MGGA_C_VSXC VSxc from Van Voorhis and Scuseria (correlation part)
301 XC_LCA_OMC Orestes, Marcasso & Capelle
302 XC_LCA_LCH Lee, Colwell & Handy
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