LFXC: Difference between revisions
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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== | == Related tags and articles== | ||
{{TAG|LHARTREE}}, | {{TAG|LHARTREE}}, | ||
Revision as of 07:36, 26 September 2023
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
LHARTREE, ISPIN, LSORBIT, BSE calculations