LFXC: Difference between revisions
(Created page with "{{TAGDEF|LFXC|.TRUE. {{!}} .FALSE.}} {{DEF|LFXC|.FALSE.|}} Description: {{TAG|LFXC}} enables the local exchange-correlation kernel in TD-DFT and BSE ca...") |
No edit summary |
||
| (6 intermediate revisions by 3 users not shown) | |||
| Line 2: | Line 2: | ||
{{DEF|LFXC|.FALSE.|}} | {{DEF|LFXC|.FALSE.|}} | ||
Description: {{TAG|LFXC}} enables the local exchange-correlation kernel in [[ | Description: {{TAG|LFXC}} enables the local exchange-correlation kernel in [[Time-evolution algorithm|TD-DFT]] and [[BSE calculations|TDHF]] calculations. | ||
---- | ---- | ||
The local exchange-correlation kernel is determined via {{cite|sander:prb:15}} | The local exchange-correlation kernel is determined via {{cite|sander:prb:15}} | ||
| Line 13: | Line 13: | ||
</math>, | </math>, | ||
where <math>c_{\rm x}</math> is the fraction of the exchange interaction set by {{TAG|AEXX}}. | where <math>c_{\rm x}</math> is the fraction of the exchange interaction set by {{TAG|AEXX}}. | ||
== Related tags and articles== | |||
{{TAG|LADDER}}, {{TAG|LHARTREE}}, {{TAG|AEXX}} | |||
{{ | [[BSE calculations]], [[Time-evolution_algorithm]] | ||
{{sc|LFXC|Howto|Workflows that use this tag}} | |||
== References == | == References == | ||
<references/> | <references/> | ||
---- | ---- | ||
[[Category:INCAR tag]][[Category:Many-body perturbation | [[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:Bethe-Salpeter equations]] | ||
theory]][[Category:Bethe-Salpeter equations]] | |||
Latest revision as of 14:37, 3 November 2025
LFXC = .TRUE. | .FALSE.
| Default: LFXC | = .FALSE. |
Description: LFXC enables the local exchange-correlation kernel in TD-DFT and TDHF calculations.
The local exchange-correlation kernel is determined via [1]
- [math]\displaystyle{ f^{\rm loc}_{\mathrm{xc}}\left(\mathbf{r}, \mathbf{r}'\right) = \frac{\delta^{2}\left\{E_{\mathrm{c}}^{\mathrm{DFT}}+\left(1-c_{\rm x}\right) E_{\mathrm{x}}^{\mathrm{DFT}}\right\}}{\delta \rho(\mathbf{r}) \delta \rho\left(\mathbf{r}'\right)} }[/math],
where [math]\displaystyle{ c_{\rm x} }[/math] is the fraction of the exchange interaction set by AEXX.
Related tags and articles
BSE calculations, Time-evolution_algorithm