List of hybrid functionals: Difference between revisions
(Created page with "*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}} fi...") |
No edit summary |
||
| Line 58: | Line 58: | ||
---- | ---- | ||
[[The_VASP_Manual|Contents]] | [[The_VASP_Manual|Contents]] | ||
[[Category: | [[Category:Exchange-correlation functionals]][[Category:Hybrids]] | ||
Revision as of 07:45, 6 April 2022
- 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
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
- 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).