LRHFCALC: Difference between revisions

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{{NB|mind|
{{NB|mind|
*If {{TAG|LRHFCALC}}{{=}}.TRUE., then automatically {{TAG|LHFCALC}}{{=}}.TRUE.
*If {{TAG|LRHFCALC}}{{=}}.TRUE., then {{TAG|LHFCALC}}{{=}}.TRUE. is automatically set.
*By default, {{TAG|AEXX}}{{=}}1 for the RSHX functional, but {{TAG|AEXX}} can be set to another value.
*By default, {{TAG|AEXX}}{{=}}1 for the RSHX functional, but {{TAG|AEXX}} can be set to another value.
*Only LDA ({{TAG|GGA}}{{=}}CA or PZ) or PBE ({{TAG|GGA}}{{=}}PE) can be used for the short-range density functional part.}}
*Only LDA ({{TAG|GGA}}{{=}}CA or PZ) or PBE ({{TAG|GGA}}{{=}}PE) can be used for the short-range density functional part.}}

Revision as of 19:58, 17 October 2023

LRHFCALC = .TRUE. | .FALSE.
Default: LRHFCALC = .FALSE. 

Description: LRHFCALC selects the decomposition of the exchange functional for calculations with the range-separated hybrid RSHX functional.

If LRHFCALC=.TRUE. the exchange operator is decomposed into short-range LDA (or PBE) and long-range Hartree-Fock for calculations with the range-separated hybrid RSHX functional.[1][2] The screening parameter is specified by means of the HFSCREEN tag.


Mind:
  • If LRHFCALC=.TRUE., then LHFCALC=.TRUE. is automatically set.
  • By default, AEXX=1 for the RSHX functional, but AEXX can be set to another value.
  • Only LDA (GGA=CA or PZ) or PBE (GGA=PE) can be used for the short-range density functional part.

Related tags and articles

LHFCALC, HFSCREEN, AEXX, LTHOMAS, list_of_hybrid_functionals

Examples that use this tag

  1. ↑ I. C. Gerber and J. G. Ángyán, Hybrid functional with separated range, Chem. Phys. Lett. 415, 100 (2005).
  2. ↑ I. C. Gerber, J. G. Ángyán, M. Marsman, and G. Kresse, Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids, J. Chem. Phys. 127, 054101 (2007).
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