HFSCREEN: Difference between revisions

Latest revision as of 07:28, 23 May 2024

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. It also needs to be set for dielectric-dependent hybrid functionals (DDH) and doubly screened hybrid (DSH) functionals, see LMODELHF.

Related tags and articles

LMODELHF, AEXX, ALDAX, ALDAC, AGGAX, AGGAC, LTHOMAS, LRHFCALC, List of hybrid functionals, Hybrid functionals: formalism

Examples that use this tag

@@ Line 1: / Line 1: @@
 {{TAGDEF|HFSCREEN|[real]|0 (none)}}
-Description: {{TAG|HFSCREEN}} (in &Aring;<sup>-1</sup>) specifies the range-separation parameter in [[Hartree-Fock_and_HF/DFT_hybrid_functionals#range_separated|range separated hybrid functionals]].
+Description: {{TAG|HFSCREEN}} (in &Aring;<sup>-1</sup>) specifies the range-separation parameter in [[Hybrid functionals: formalism|range-separated hybrid 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.
+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. It also needs to be set for dielectric-dependent hybrid functionals (DDH) and doubly screened hybrid (DSH) functionals, see {{TAG|LMODELHF}}.
-== Related Tags and Sections ==
+== Related tags and articles ==
+{{TAG|LMODELHF}},
 {{TAG|AEXX}},
+{{TAG|ALDAX}},
+{{TAG|ALDAC}},
 {{TAG|AGGAX}},
 {{TAG|AGGAC}},
-{{TAG|ALDAC}},
 {{TAG|LTHOMAS}},
-[[Hartree-Fock_and_HF/DFT_hybrid_functionals|hybrid functionals]],
+{{TAG|LRHFCALC}},
-[[Hartree-Fock_and_HF/DFT_hybrid_functionals#range_separated|range separated hybrid functionals]],
+[[list_of_hybrid_functionals|List of hybrid functionals]],
-[[list_of_hybrid_functionals|settings for specific hybrid functionals]]
+[[Hybrid_functionals:_formalism|Hybrid functionals: formalism]]
 {{sc|HFSCREEN|Examples|Examples that use this tag}}
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-[[Category:INCAR]][[Category:XC Functionals]][[Category:Hybrids]]
+[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:Hybrid_functionals]]