List of hybrid functionals: Difference between revisions

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<span id="HSE03">
<span id="HSE03">
*HSE03{{cite|heyd:jcp:03}}{{cite|heyd:jcp:04}}{{heyd:jcp:06}}
*HSE03{{cite|heyd:jcp:03}}{{cite|heyd:jcp:04}}{{cite|heyd:jcp:06}}
  {{TAG|LHFCALC}}  = .TRUE.
  {{TAG|LHFCALC}}  = .TRUE.
  {{TAG|HFSCREEN}} = 0.3  
  {{TAG|HFSCREEN}} = 0.3  
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== References ==
== References ==
<references>
<references/>
<ref name="heyd:jcp:03">[http://dx.doi.org/10.1063/1.1564060 J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).]</ref>
 
<ref name="heyd:jcp:04">[http://dx.doi.org/10.1063/1.1760074 J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004).]</ref>
<ref name="heyd:jcp:06">[http://dx.doi.org/10.1063/1.2204597 J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006).]</ref>
<ref name="krukau:jcp:06">[http://dx.doi.org/10.1063/1.2404663 A. V. Krukau , O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006).]</ref>
</references>
----
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[[The_VASP_Manual|Contents]]
[[The_VASP_Manual|Contents]]
[[Category:Exchange-correlation functionals]][[Category:Hybrids]]
[[Category:Exchange-correlation functionals]][[Category:Hybrids]]

Revision as of 09:42, 7 April 2022

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).
  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).

Contents

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