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 for the hybrid functionals using full Hartree-Fock exchange at long range. | ||
---- | ---- | ||
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: | ||
:<math>E_{\mathrm{xc}}^{\mathrm{hybrid}}=a_{\mathrm{LR}} E_{\mathrm{x,LR}}^{\mathrm{HF}}(\mu) + E_{\mathrm{x,SR}}^{\mathrm{SL}}(\mu) + (1-a_{\mathrm{LR}})E_{\mathrm{x,LR}}^{\mathrm{SL}}(\mu) + E_{\mathrm{c}}^{\mathrm{SL}}</math> | |||
The mixing <math>a_{\mathrm{LR}}</math> and screening <math>\mu</math> are controlled by the {{TAG|AEXX}} and {{TAG|HFSCREEN}} tags, respectively. The RSHXLDA or RSHXPBE functionals{{cite|iikura:jcp:2001}}{{cite|gerber:cpl:2005}}{{cite|gerber:jcp:2007}} are examples of such functionals and | |||
their settings are shown on the [[list_of_hybrid_functionals|page listing the hybrid functionals]]. | |||
{{NB|mind| | {{NB|mind| | ||
*If {{TAG|LRHFCALC}}{{=}}.TRUE., then {{TAG|LHFCALC}}{{=}}.TRUE. is automatically set. | *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.}} | *If {{TAG|LRHFCALC}}{{=}}.TRUE., then {{TAG|AEXX}}{{=}}1 is automatically set, but {{TAG|AEXX}} can be set to another value.}} | ||
{{NB|important|When {{TAG|AEXX}}{{=}}1 (the default for {{TAG|LRHFCALC}}{{=}}.TRUE.), the correlation <math>E_{\mathrm{c}}^{\mathrm{SL}}</math> is not included. However, it can be included by setting {{TAG|ALDAC}}{{=}}1.0 and {{TAG|AGGAC}}{{=}}1.0.}} | |||
== Related tags and articles == | == Related tags and articles == | ||
| Line 15: | Line 18: | ||
{{TAG|HFSCREEN}}, | {{TAG|HFSCREEN}}, | ||
{{TAG|AEXX}}, | {{TAG|AEXX}}, | ||
{{TAG|LMODELHF}}, | |||
{{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 12:38, 9 February 2026
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.
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:
- [math]\displaystyle{ E_{\mathrm{xc}}^{\mathrm{hybrid}}=a_{\mathrm{LR}} E_{\mathrm{x,LR}}^{\mathrm{HF}}(\mu) + E_{\mathrm{x,SR}}^{\mathrm{SL}}(\mu) + (1-a_{\mathrm{LR}})E_{\mathrm{x,LR}}^{\mathrm{SL}}(\mu) + E_{\mathrm{c}}^{\mathrm{SL}} }[/math]
The mixing [math]\displaystyle{ a_{\mathrm{LR}} }[/math] and screening [math]\displaystyle{ \mu }[/math] are controlled by the AEXX and HFSCREEN tags, respectively. The RSHXLDA or RSHXPBE functionals[1][2][3] are examples of such functionals and their settings are shown on the page listing the hybrid functionals.
| Mind: |
| Important: When AEXX=1 (the default for LRHFCALC=.TRUE.), the correlation [math]\displaystyle{ E_{\mathrm{c}}^{\mathrm{SL}} }[/math] is not included. However, it can be included by setting ALDAC=1.0 and AGGAC=1.0. |
Related tags and articles
LHFCALC, HFSCREEN, AEXX, LMODELHF, 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).