HFSCREEN: Difference between revisions
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{{TAGDEF|HFSCREEN|[real]|none}} | {{TAGDEF|HFSCREEN|[real]|none}} | ||
Description: {{TAG|HFSCREEN}} specifies the range-separation parameter in [[ | Description: {{TAG|HFSCREEN}} specifies the range-separation parameter in [[Hartree-Fock_and_HF/DFT_hybrid_functionals#range_separated|range separated hybrid functionals]]. | ||
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In case {{TAG|LHFCALC}}=.TRUE., in combination with PBE potentials (or {{TAG|GGA}}=PE), attributing a value to {{TAG|HFSCREEN}} will switch from the PBE0 functional to e.g., the closely related [[specific_hybrid_functionals#HSE03|HSE03]] ({{TAG|HFSCREEN}}=0.3) or [[specific_hybrid_functionals#HSE06|HSE06]] ({{TAG|HFSCREEN}}=0.2) functionals. | In case {{TAG|LHFCALC}}=.TRUE., in combination with PBE potentials (or {{TAG|GGA}}=PE), attributing a value to {{TAG|HFSCREEN}} will switch from the PBE0 functional to e.g., the closely related [[specific_hybrid_functionals#HSE03|HSE03]] ({{TAG|HFSCREEN}}=0.3) or [[specific_hybrid_functionals#HSE06|HSE06]] ({{TAG|HFSCREEN}}=0.2) functionals. | ||
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{{TAG|AGGAC}}, | {{TAG|AGGAC}}, | ||
{{TAG|ALDAC}}, | {{TAG|ALDAC}}, | ||
[[ | {{TAG|LTHOMAS}}, | ||
[[ | [[Hartree-Fock_and_HF/DFT_hybrid_functionals|hybrid functionals]], | ||
[[Hartree-Fock_and_HF/DFT_hybrid_functionals#range_separated|range separated hybrid functionals]], | |||
[[specific_hybrid_functionals|settings for specific hybrid functionals]] | [[specific_hybrid_functionals|settings for specific hybrid functionals]] | ||
{{sc|HFSCREEN|Examples|Examples that use this tag}} | |||
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[[Category:INCAR]][[Category:Hybrids]] | [[Category:INCAR]][[Category:XC Functionals]][[Category:Hybrids]] |
Revision as of 15:59, 14 March 2019
HFSCREEN = [real]
Default: HFSCREEN = none
Description: HFSCREEN specifies the range-separation parameter in range separated hybrid functionals.
In case LHFCALC=.TRUE., in combination with PBE potentials (or GGA=PE), attributing a value to HFSCREEN will switch from the PBE0 functional to e.g., the closely related HSE03 (HFSCREEN=0.3) or HSE06 (HFSCREEN=0.2) functionals.
Related Tags and Sections
AEXX, AGGAX, AGGAC, ALDAC, LTHOMAS, hybrid functionals, range separated hybrid functionals, settings for specific hybrid functionals