HFSCREEN: Difference between revisions
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{{TAGDEF|HFSCREEN|[real]|0 (none)}} | {{TAGDEF|HFSCREEN|[real]|0 (none)}} | ||
Description: {{TAG|HFSCREEN}} (in Å<sup>-1</sup>) specifies the range-separation parameter in [[Hybrid functionals: formalism|range separated hybrid functionals]]. | Description: {{TAG|HFSCREEN}} (in Å<sup>-1</sup>) specifies the range-separation parameter in [[Hybrid functionals: formalism|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 [[list_of_hybrid_functionals#HSE03|HSE03]] ({{TAG|HFSCREEN}}=0.3) or [[list_of_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 [[list_of_hybrid_functionals#HSE03|HSE03]] ({{TAG|HFSCREEN}}=0.3) or [[list_of_hybrid_functionals#HSE06|HSE06]] ({{TAG|HFSCREEN}}=0.2) functionals. | ||
Revision as of 11:50, 19 October 2023
HFSCREEN = [real]
Default: HFSCREEN = 0 (none)
Description: HFSCREEN (in Å-1) 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 articles
AEXX, ALDAX, ALDAC, AGGAX, AGGAC, LTHOMAS, LRHFCALC, List of hybrid functionals, Hybrid functionals: formalism