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

$f_{\mathrm{x}\mathrm{c}}^{\mathrm{l}\mathrm{o}\mathrm{c}}(\mathbf{𝐫},{\mathbf{𝐫}}^{\prime })=\frac{{\delta }^2\{E_{\mathrm{c}}^{\mathrm{D}\mathrm{F}\mathrm{T}}+(1-c_{\mathrm{x}})E_{\mathrm{x}}^{\mathrm{D}\mathrm{F}\mathrm{T}}\}}{\delta \rho (\mathbf{𝐫})\delta \rho \left({\mathbf{𝐫}}^{\prime }\right)}$,

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

Warning: Currently, the local $f_{\mathrm{x}\mathrm{c}}$ is only evaluated in at the LDA level.

Related tags and articles

LHARTREE, ISPIN, LSORBIT, BSE calculations

References

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