LRHFCALC: Difference between revisions
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Description: {{TAG|LRHFCALC}} selects the decomposition of the exchange functional for calculations with the [[:Category:Hybrid_functionals|range-separated hybrids RSHXLDA or RSHXPBE functionals]]. | Description: {{TAG|LRHFCALC}} selects the decomposition of the exchange functional for calculations with the [[:Category:Hybrid_functionals|range-separated hybrids RSHXLDA or RSHXPBE functionals]]. | ||
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If {{TAG|LRHFCALC}}=.TRUE. the exchange | If {{TAG|LRHFCALC}}=.TRUE. the exchange functional is decomposed into short-range LDA (or PBE) and long-range Hartree-Fock for calculations with the range-separated hybrid RSHXLDA or RSHXPBE functionals.{{cite|iikura:jcp:2001}}{{cite|gerber:cpl:2005}}{{cite|gerber:jcp:2007}} The screening parameter is specified by means of the {{TAG|HFSCREEN}} tag. | ||
RSHXLDA and RSHXPBE correspond LDA ({{TAG|GGA}}{{=}}CA or PZ) or PBE ({{TAG|GGA}}{{=}}PE) can be used for the short-range density functional part. | RSHXLDA and RSHXPBE correspond LDA ({{TAG|GGA}}{{=}}CA or PZ) or PBE ({{TAG|GGA}}{{=}}PE) can be used for the short-range density functional part. | ||
Revision as of 07:55, 18 October 2023
LRHFCALC = .TRUE. | .FALSE.
Default: LRHFCALC = .FALSE.
Description: LRHFCALC selects the decomposition of the exchange functional for calculations with the range-separated hybrids RSHXLDA or RSHXPBE functionals.
If LRHFCALC=.TRUE. the exchange functional is decomposed into short-range LDA (or PBE) and long-range Hartree-Fock for calculations with the range-separated hybrid RSHXLDA or RSHXPBE functionals.[1][2][3] The screening parameter is specified by means of the HFSCREEN tag.
RSHXLDA and RSHXPBE correspond LDA (GGA=CA or PZ) or PBE (GGA=PE) can be used for the short-range density functional part.
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Related tags and articles
LHFCALC, HFSCREEN, AEXX, LTHOMAS, list_of_hybrid_functionals
- ↑ H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, A long-range correction scheme for generalized-gradient-approximation exchange functionals, J. Chem. Phys. 115, 3540 (2001).
- ↑ I. C. Gerber and J. G. Ángyán, Hybrid functional with separated range, Chem. Phys. Lett. 415, 100 (2005).
- ↑ 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).