LFXC: Difference between revisions

Revision as of 15:01, 20 April 2022

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]

{\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)} }

,

where $c_{\rm x}$ is the fraction of the exchange interaction set by AEXX.

@@ Line 14: / Line 14: @@
 where <math>c_{\rm x}</math> is the fraction of the exchange interaction set by {{TAG|AEXX}}.
-{{NB|warning| Currently, the local <math>f_{\rm xc}</math> is only evaluated in at the LDA level.|}}
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