LFXC: Difference between revisions

Latest revision as of 08:30, 20 October 2023

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]

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.

@@ Line 13: / Line 13: @@
 </math>,
 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 at the LDA level.|}}
 == Related tags and articles==
-{{TAG|LHARTREE}},
-{{TAG|ISPIN}},
-{{TAG|LSORBIT}},
 [[BSE calculations]]
@@ Line 25: / Line 19: @@
 <references/>
 ----
-[[The_VASP_Manual|Contents]]
 [[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:Bethe-Salpeter equations]]