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

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

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

Related tags and articles

BSE calculations

References

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