LRHFCALC: Difference between revisions
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{{TAGDEF|LRHFCALC|.TRUE. {{!}} .FALSE. |.FALSE.}} | {{TAGDEF|LRHFCALC|.TRUE. {{!}} .FALSE. |.FALSE.}} | ||
Description: | Description: Switch on the decomposition of the exchange functional for the [[Hybrid_functionals:_formalism#Error_function_screening_with_long-range_Hartree-Fock_exchange|range-separated hybrid RSHXLDA or RSHXPBE functionals]]. | ||
---- | ---- | ||
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. | ||
The setting of the RSHXLDA and RSHXPBE functionals is shown on the [[list_of_hybrid_functionals|page listing the hybrid functionals]]. | |||
{{NB|mind| | {{NB|mind| | ||
*If {{TAG|LRHFCALC}}{{=}}.TRUE., then | *If {{TAG|LRHFCALC}}{{=}}.TRUE., then {{TAG|LHFCALC}}{{=}}.TRUE. is automatically set. | ||
* | *If {{TAG|LRHFCALC}}{{=}}.TRUE., then {{TAG|AEXX}}{{=}}1 is automatically set, but {{TAG|AEXX}} can be set to another value.}} | ||
== Related tags and articles == | == Related tags and articles == | ||
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{{TAG|AEXX}}, | {{TAG|AEXX}}, | ||
{{TAG|LTHOMAS}}, | {{TAG|LTHOMAS}}, | ||
[[list_of_hybrid_functionals| | [[list_of_hybrid_functionals|list of hybrid functionals]], | ||
[[Hybrid_functionals:_formalism|Hybrid functionals: formalism]] | |||
{{sc|LRHFCALC|Examples|Examples that use this tag}} | {{sc|LRHFCALC|Examples|Examples that use this tag}} | ||
Latest revision as of 05:39, 20 October 2023
LRHFCALC = .TRUE. | .FALSE.
Default: LRHFCALC = .FALSE.
Description: Switch on the decomposition of the exchange functional for the range-separated hybrid 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.
The setting of the RSHXLDA and RSHXPBE functionals is shown on the page listing the hybrid functionals.
| Mind: |
Related tags and articles
LHFCALC, HFSCREEN, AEXX, LTHOMAS, list of hybrid functionals, Hybrid functionals: formalism
- ↑ 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).