LRHFCALC: Difference between revisions
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{{TAGDEF|LRHFCALC|.TRUE. {{!}} .FALSE. |.FALSE.}} | {{TAGDEF|LRHFCALC|.TRUE. {{!}} .FALSE. |.FALSE.}} | ||
Description: Switch on the decomposition of the exchange | Description: Switch on the decomposition of the exchange for the hybrid functionals using full Hartree-Fock exchange at long range, like [[Hybrid_functionals:_formalism#Error_function_screening_with_long-range_Hartree-Fock_exchange|RSHXLDA or RSHXPBE]]. | ||
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If {{TAG|LRHFCALC}}=.TRUE. the exchange functional is decomposed into short-range LDA ( | If {{TAG|LRHFCALC}}=.TRUE. the exchange functional is decomposed into short-range LDA, PBE or PBEsol ({{TAG|GGA}}{{=}}CA, PE, PS, respectively) and long-range Hartree-Fock, like for instance in [[Hybrid_functionals:_formalism#Error_function_screening_with_long-range_Hartree-Fock_exchange|RSHXLDA or RSHXPBE]].{{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]]. | The setting of the RSHXLDA and RSHXPBE functionals is shown on the [[list_of_hybrid_functionals|page listing the hybrid functionals]]. | ||
Revision as of 14:27, 5 September 2025
LRHFCALC = .TRUE. | .FALSE.
Default: LRHFCALC = .FALSE.
Description: Switch on the decomposition of the exchange for the hybrid functionals using full Hartree-Fock exchange at long range, like RSHXLDA or RSHXPBE.
If LRHFCALC=.TRUE. the exchange functional is decomposed into short-range LDA, PBE or PBEsol (GGA=CA, PE, PS, respectively) and long-range Hartree-Fock, like for instance in RSHXLDA or RSHXPBE.[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).