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LRHFCALC: Difference between revisions

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Description: {{TAG|LRHFCALC}} selects a decomposition of the exchange functional for calculations with the [[:Category:Hybrid_functionals|range-separated hybrid RSHX functional]].
Description: {{TAG|LRHFCALC}} selects a decomposition of the exchange functional for calculations with the [[:Category:Hybrid_functionals|range-separated hybrid RSHX functional]].
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If {{TAG|LRHFCALC}}=.TRUE. the exchange operator is decomposed into short-range (density functional) and long-range (Hartee-Fock) parts for calculations with the range-separated hybrid RSHX functional.{{cite|gerber:cpl:2005}}{{cite|gerber:jcp:2007}} The screening parameter is specified by means of the {{TAG|HFSCREEN}} tag.
If {{TAG|LRHFCALC}}=.TRUE. the exchange operator is decomposed into LDA (or PBE) short-range and Hartree-Fock long-range parts for calculations with the range-separated hybrid RSHX functional.{{cite|gerber:cpl:2005}}{{cite|gerber:jcp:2007}} The screening parameter is specified by means of the {{TAG|HFSCREEN}} tag.


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Revision as of 18:51, 17 October 2023

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

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

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


Mind:
  • By default, AEXX=1 for the RSHX functional, but AEXX can be set to another value.
  • Only LDA or PBE 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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