List of hybrid functionals: Difference between revisions

Revision as of 11:17, 7 April 2022

A certain number of hybrid functionals are available in VASP. How to select a hybrid functional in the INCAR file is shown below for a certain number of them, including examples with Libxc.

HSE03^[1]^[2]^[3]

LHFCALC  = .TRUE.
GGA = PE
HFSCREEN = 0.3

with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0 and ALDAC=1.0, and using the PBE POTCAR files.

HSE06^[4]

LHFCALC  = .TRUE.
GGA = PE
HFSCREEN = 0.2

with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0 and ALDAC=1.0, and using the PBE POTCAR files.

PBE0

LHFCALC = .TRUE.
GGA = PE

with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0 and ALDAC=1.0, and using the PBE POTCAR files.

GGA = PE

B3PW91

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

and using PBE POTCAR files.

B3LYP^[5] 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

and using PBE POTCAR files.

Hartree-Fock

LHFCALC = .TRUE. 
AEXX    = 1.0
ALDAC   = 0.0 
AGGAC   = 0.0

with the default values AGGAX=1-AEXX=0.0, and using the PBE POTCAR files.

Examples that use this tag

References

Contents

[heyd:jcp:03-1] J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).

[heyd:jcp:04-2] J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004).

[heyd:jcp:06-3] J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006).

[krukau:jcp:06-4] A. V. Krukau , O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006).

[stephens:jpc:94-5] P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).

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@@ Line 21: / Line 21: @@
 *PBE0
   {{TAG|LHFCALC}} = .TRUE.
-:with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1.0 and {{TAG|ALDAC}}=1.0, and using the PBE {{FILE|POTCAR}} files or with the following additional entry:
+ {{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, and using the PBE {{FILE|POTCAR}} files.
   {{TAG|GGA}} = PE