List of hybrid functionals: Difference between revisions
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<span id="HSE03"> | <span id="HSE03"> | ||
*HSE03 | *HSE03{{cite|heyd:jcp:03}}{{cite|heyd:jcp:04}}{{heyd:jcp:06}} | ||
{{TAG|LHFCALC}} = .TRUE. | {{TAG|LHFCALC}} = .TRUE. | ||
{{TAG|HFSCREEN}} = 0.3 | {{TAG|HFSCREEN}} = 0.3 | ||
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<span id="HSE06"> | <span id="HSE06"> | ||
*HSE06 | *HSE06{{cite|krukau:jcp:06}} | ||
{{TAG|LHFCALC}} = .TRUE. | {{TAG|LHFCALC}} = .TRUE. | ||
{{TAG|HFSCREEN}} = 0.2 | {{TAG|HFSCREEN}} = 0.2 | ||
Revision as of 09:41, 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
- 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
<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.