List of hybrid functionals: Difference between revisions

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  {{TAG|GGA}} = PE
  {{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.
: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


*B3PW91{{cite|becke:jcp:93}}
*B3PW91{{cite|becke:jcp:93}}

Revision as of 11:30, 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, including examples using Libxc. 

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.

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.

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.
LHFCALC = .TRUE.
AEXX = 0.2
GGA = LIBXC
LIBXC1 = 401 (or HYB_GGA_XC_B3PW91)
and using PBE POTCAR files.
  • B3LYP[9] 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

  1. ↑ J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).
  2. ↑ J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004).
  3. ↑ J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006).
  4. ↑ A. V. Krukau , O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006).
  5. ↑ J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996).
  6. ↑ M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999).
  7. ↑ C. Adamo and V. Barone, Phys. Rev. Lett., 110, 6158 (1999).
  8. ↑ A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
  9. ↑ P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).

Contents

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