List of hybrid functionals

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Revision as of 09:41, 7 April 2022 by Ftran (talk | contribs)

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

LHFCALC  = .TRUE.
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 or with the following additional entry:
GGA = PE

LHFCALC  = .TRUE.
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 or with the following additional entry:
GGA = PE

  • PBE0
LHFCALC = .TRUE.
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 or with the following additional entry:
GGA = PE
  • B3LYP
LHFCALC = .TRUE. 
GGA     = B3 
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). Cite error: Invalid <ref> tag; name "heyd:jcp:03" defined multiple times with different content
  2. J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004). Cite error: Invalid <ref> tag; name "heyd:jcp:04" defined multiple times with different content
  3. A. V. Krukau , O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006). Cite error: Invalid <ref> tag; name "krukau:jcp:06" defined multiple times with different content

Cite error: <ref> tag with name "heyd:jcp:06" defined in <references> is not used in prior text.


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