LFXC: Difference between revisions

Revision as of 12:05, 8 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]

[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.

References

↑ T. Sander, E. Maggio, and G. Kresse, Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization, Phys. Rev. B 92, 045209 (2015).

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

[sander:prb:15-1] T. Sander, E. Maggio, and G. Kresse, Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization, Phys. Rev. B 92, 045209 (2015).

[1]

@@ 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 the LDA approximation.|}}
+{{NB|warning| Currently, the local <math>f_{\rm xc}</math> is only evaluated in at the LDA level.|}}
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