LFXC

LFXC = .TRUE. | .FALSE. 

Default: LFXC

= .FALSE.

Description: LFXC enables the local exchange-correlation kernel in TD-DFT and TDHF calculations.

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The local exchange-correlation kernel is determined via

$f^{\rm loc}_{\mathrm{xc}}\left(\mathbf{r}, \mathbf{r}'\right) = \frac{\delta^{2}\left\{E_{\mathrm{c}}^{\mathrm{DFT}}+\left(1-c_{\rm x}\right) E_{\mathrm{x}}^{\mathrm{DFT}}\right\}}{\delta \rho(\mathbf{r}) \delta \rho\left(\mathbf{r}'\right)}$,

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

Warning: Currently, the local $f_{\rm xc}$ is only evaluated in at the LDA level.

Related tags and articles

LHARTREE, ISPIN, LSORBIT, BSE calculations

References

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Contents[[Category:Many-body perturbation theory]]')