List of hybrid functionals: Difference between revisions

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  {{TAG|GGA}} = PE
  {{TAG|GGA}} = PE
  {{TAG|HFSCREEN}} = 0.2
  {{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}}=1.0, and {{TAG|ALDAC}}=1.0.
</span>
</span>
Line 34: Line 35:
  {{TAG|LHFCALC}} = .TRUE.
  {{TAG|LHFCALC}} = .TRUE.
  {{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.
:with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1.0, and {{TAG|ALDAC}}=1.0.


Line 43: Line 45:
  {{TAG|AGGAC}}  = 0.81  
  {{TAG|AGGAC}}  = 0.81  
  {{TAG|ALDAC}}  = 0.19
  {{TAG|ALDAC}}  = 0.19
:with the default value {{TAG|ALDAX}}=1-{{TAG|AEXX}}=0.8.


*B3PW91{{cite|becke:jcp:93}} (using Libxc, see the tag {{TAG|LIBXC1}})
*B3PW91{{cite|becke:jcp:93}} (using Libxc, see the tag {{TAG|LIBXC1}})

Revision as of 22:07, 15 February 2023

A certain number of 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. Note that it is in general recommended to use the PBE POTCAR files for hybrid functionals.

Range-separated hybrid functionals

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.

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.

LHFCALC = .TRUE.
GGA = PS
HFSCREEN = 0.2
with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0, and ALDAC=1.0.

Unscreened hybrid functionals

LHFCALC = .TRUE.
GGA = PE
with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0, and ALDAC=1.0.
  • B3LYP[10] 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.
LHFCALC = .TRUE.
GGA = LIBXC
LIBXC1 = 401 (or HYB_GGA_XC_B3PW91)
AEXX = 0.2

LHFCALC = .TRUE.
GGA = LIBXC
LIBXC1 = 412 (or HYB_GGA_XC_B1WC)
AEXX = 0.16
  • SCAN0
LHFCALC = .TRUE.
METAGGA = SCAN
with the default values AEXX=0.25, AMGGAX=1-AEXX=0.75, and AMGGAC=1.0.
  • Hartree-Fock (no correlation)
LHFCALC = .TRUE. 
AEXX    = 1.0
with the default values AGGAX=1-AEXX=0.0, ALDAC=0.0, and AGGAC=0.0.

Related tags and articles

GGA, METAGGA, AEXX, ALDAX, ALDAC, AGGAX, AGGAC, AMGGAX, AMGGAC, LHFCALC, HFSCREEN

References

  1. ↑ https://libxc.gitlab.io/functionals/
  2. ↑ A. V. Krukau , O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006).
  3. ↑ J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).
  4. ↑ J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004).
  5. ↑ J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006).
  6. ↑ L. Schimka, J. Harl, and G. Kresse, J. Chem. Phys. 134, 024116 (2011).
  7. ↑ J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996).
  8. ↑ M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999).
  9. ↑ C. Adamo and V. Barone, Phys. Rev. Lett., 110, 6158 (1999).
  10. ↑ P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
  11. ↑ A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
  12. ↑ 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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