List of hybrid functionals: Difference between revisions

Revision as of 08:50, 6 March 2024

A certain number of unscreened and screened hybrid functionals are available in VASP, and furthermore if VASP is compiled with the library of exchange-correlation functionals Libxc, then most of the existing hybrid functionals can be used^[1]. Examples of INCAR files are shown below. Since VASP.6.4.0 it is possible to use hybrid functionals that mix meta-GGA and Hartree-Fock exchange. Note that it is in general recommended to use the PBE POTCAR files for hybrid functionals.

Range-separated hybrid functionals

HSE06^[2]

LHFCALC = .TRUE.
GGA = PE
HFSCREEN = 0.2

with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1, and ALDAC=1.

HSE03^[3]^[4]^[5]

LHFCALC = .TRUE.
GGA = PE
HFSCREEN = 0.3

with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1, and ALDAC=1.

HSEsol^[6]

LHFCALC = .TRUE.
GGA = PS
HFSCREEN = 0.2

with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1, and ALDAC=1.

RSHXLDA^[7]

LHFCALC = .TRUE.
LRHFCALC = .TRUE.
GGA = CA (or PZ)
HFSCREEN = 0.75 # Optimal value for solids

with the default values AEXX=1, AGGAX=1-AEXX=0, AGGAC=1, and ALDAC=1.

RSHXPBE^[8]

LHFCALC = .TRUE.
LRHFCALC = .TRUE.
GGA = PE
HFSCREEN = 0.91 # Optimal value for the enthalpies of formation of molecules

with the default values AEXX=1, AGGAX=1-AEXX=0, AGGAC=1, and ALDAC=1.

Unscreened hybrid functionals

PBEh (PBE0)^[9]^[10]^[11]

LHFCALC = .TRUE.
GGA = PE

with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1, and ALDAC=1.

B3LYP^[12] with VWN3 (or VWN5) for LDA correlation

LHFCALC = .TRUE. 
GGA     = B3 (or B5)
AEXX    = 0.2
AGGAX   = 0.72 
AGGAC   = 0.81 
ALDAC   = 0.19

with the default value ALDAX=1-AEXX=0.8.

B3PW91^[13] (using Libxc, see the tag LIBXC1)

LHFCALC = .TRUE.
GGA = LIBXC
LIBXC1 = HYB_GGA_XC_B3PW91 # or 401
AEXX = 0.2

B1-WC^[14] (using Libxc, see the tag LIBXC1)

LHFCALC = .TRUE.
GGA = LIBXC
LIBXC1 = HYB_GGA_XC_B1WC # or 412
AEXX = 0.16

SCAN0

LHFCALC = .TRUE.
METAGGA = SCAN

with the default values AEXX=0.25, AMGGAX=1-AEXX=0.75, and AMGGAC=1.

Hartree-Fock (no correlation)

LHFCALC = .TRUE. 
AEXX    = 1

with the default values AGGAX=1-AEXX=0, ALDAC=0, and AGGAC=0.

Mind: Note the default values when LHFCALC=.TRUE.:

ALDAX, AGGAX and AMGGAX are set to 1-AEXX.
ALDAC, AGGAC and AMGGAC are set to 0 if AEXX=1 or to 1 if AEXX $\neq$ 1.

References

[libxc_list-1] ttps://libxc.gitlab.io/functionals/

[krukau:jcp:06-2] A. V. Krukau , O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006).

[heyd:jcp:03-3] J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).

[heyd:jcp:04-4] J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004).

[heyd:jcp:06-5] J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006).

[schimka:jcp:11-6] L. Schimka, J. Harl, and G. Kresse, J. Chem. Phys. 134, 024116 (2011).

[gerber:jcp:2007-7] I. C. Gerber, J. G. Ángyán, M. Marsman, and G. Kresse, Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids, J. Chem. Phys. 127, 054101 (2007).

[gerber:cpl:2005-8] I. C. Gerber and J. G. Ángyán, Hybrid functional with separated range, Chem. Phys. Lett. 415, 100 (2005).

[perdew:jcp:1996-9] J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996).

[ernzerhof:jcp:99-10] M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999).

[adamo:jcp:1999-11] C. Adamo and V. Barone, Phys. Rev. Lett., 110, 6158 (1999).

[stephens:jpc:94-12] P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).

[becke:jcp:93-13] A. D. Becke, J. Chem. Phys. 98, 5648 (1993).

[bilc:prb:08-14] D. I. Bilc, R. Orlando, R. Shaltaf, G.-M. Rignanese, J. Iniguez, and P. Ghosez, Phys. Rev. B 77, 165107 (2008).

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@@ Line 9: / Line 9: @@
   {{TAG|HFSCREEN}} = 0.2
-:with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1.0, and {{TAG|ALDAC}}=1.0.
+:with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1, and {{TAG|ALDAC}}=1.
 </span>
@@ Line 18: / Line 18: @@
   {{TAG|HFSCREEN}} = 0.3
-:with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1.0, and {{TAG|ALDAC}}=1.0.
+:with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1, and {{TAG|ALDAC}}=1.
 </span>
@@ Line 27: / Line 27: @@
   {{TAG|HFSCREEN}} = 0.2
-:with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1.0, and {{TAG|ALDAC}}=1.0.
+:with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1, and {{TAG|ALDAC}}=1.
 </span>
@@ Line 37: / Line 37: @@
   {{TAG|HFSCREEN}} = 0.75 # Optimal value for solids
-:with the default values {{TAG|AEXX}}=1.0, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.0, {{TAG|AGGAC}}=1.0, and {{TAG|ALDAC}}=1.0.
+:with the default values {{TAG|AEXX}}=1, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0, {{TAG|AGGAC}}=1, and {{TAG|ALDAC}}=1.
 </span>
@@ Line 47: / Line 47: @@
   {{TAG|HFSCREEN}} = 0.91 # Optimal value for the enthalpies of formation of molecules
-:with the default values {{TAG|AEXX}}=1.0, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.0, {{TAG|AGGAC}}=1.0, and {{TAG|ALDAC}}=1.0.
+:with the default values {{TAG|AEXX}}=1, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0, {{TAG|AGGAC}}=1, and {{TAG|ALDAC}}=1.
 </span>
@@ Line 56: / Line 56: @@
   {{TAG|GGA}} = PE
-:with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1.0, and {{TAG|ALDAC}}=1.0.
+:with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1, and {{TAG|ALDAC}}=1.
 *B3LYP{{cite|stephens:jpc:94}} with VWN3 (or VWN5) for LDA correlation
@@ Line 84: / Line 84: @@
   {{TAG|METAGGA}} = SCAN
-:with the default values {{TAG|AEXX}}=0.25, {{TAG|AMGGAX}}=1-{{TAG|AEXX}}=0.75, and {{TAG|AMGGAC}}=1.0.
+:with the default values {{TAG|AEXX}}=0.25, {{TAG|AMGGAX}}=1-{{TAG|AEXX}}=0.75, and {{TAG|AMGGAC}}=1.
 *Hartree-Fock (no correlation)
   {{TAG|LHFCALC}} = .TRUE.
-  {{TAG|AEXX}}    = 1.0
+  {{TAG|AEXX}}    = 1
-:with the default values {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.0, {{TAG|ALDAC}}=0.0, and {{TAG|AGGAC}}=0.0.
+:with the default values {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0, {{TAG|ALDAC}}=0, and {{TAG|AGGAC}}=0.
+{{NB|mind|Note the default values when {{TAG|LHFCALC}}{{=}}.TRUE.:
+*{{TAG|ALDAX}}, {{TAG|AGGAX}} and {{TAG|AMGGAX}} are set to 1-{{TAG|AEXX}}.
+*
+*{{TAG|ALDAC}}, {{TAG|AGGAC}} and {{TAG|AMGGAC}} are set to 0 if {{TAG|AEXX}}{{=}}1 or to 1 if {{TAG|AEXX}}<math>\neq</math>1.}}
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