List of hybrid functionals
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
- HSE06[3]
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
References
- ↑ 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 - ↑ 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 - ↑ A. V. Krukau , O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006). Cite error: Invalid
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