LFXC

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

[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.

Warning: Currently, the local [math]\displaystyle{ f_{\rm xc} }[/math] is only evaluated in at the LDA level.

Related tags and articles

LHARTREE, ISPIN, LSORBIT, BSE calculations

References

---

Contents