List of hybrid functionals: Difference between revisions
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<span id="HSE03"> | <span id="HSE03"> | ||
*HSE03<ref name="heyd:jcp:03"/><ref name="heyd:jcp:04"/><ref name="heyd:jcp:06"/> | *HSE03<ref name="heyd:jcp:03"/><ref name="heyd:jcp:04"/><ref name="heyd:jcp:06"/> | ||
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{{TAG|GGA}} = PE | {{TAG|GGA}} = PE | ||
</span> | </span> | ||
*PBE0 | |||
{{TAG|LHFCALC}} = .TRUE. | |||
:With the defaults: {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1.0 and {{TAG|ALDAC}}=1.0 | |||
:Using PBE {{FILE|POTCAR}} files or with the following additional entry in the {{FILE|INCAR}} file: | |||
{{TAG|GGA}} = PE | |||
*B3LYP | *B3LYP | ||
Revision as of 09:07, 7 April 2022
LHFCALC = .TRUE. HFSCREEN = 0.3
- With the defaults: AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0 and ALDAC=1.0
- Using PBE POTCAR files or with the following additional entry in the INCAR file:
GGA = PE
- HSE06[4]
LHFCALC = .TRUE. HFSCREEN = 0.2
- With the defaults: AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0 and ALDAC=1.0
- Using PBE POTCAR files or with the following additional entry in the INCAR file:
GGA = PE
- PBE0
LHFCALC = .TRUE.
- With the defaults: AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0 and ALDAC=1.0
- Using PBE POTCAR files or with the following additional entry in the INCAR file:
GGA = PE
- B3LYP
LHFCALC = .TRUE. GGA = B3 AEXX = 0.2 AGGAX = 0.72 AGGAC = 0.81 ALDAC = 0.19
- Using PBE POTCAR files
- Hartree-Fock
LHFCALC = .TRUE. AEXX = 1.0 ALDAC = 0.0 AGGAC = 0.0
References
- ↑ J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).
- ↑ J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004).
- ↑ J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006).
- ↑ A. V. Krukau , O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006).