Local SIC: Difference between revisions

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     \rho_{i,\sigma} (\vec{r}) \epsilon_{XC}^{DFA}([\rho_{i,\sigma},0],\vec{r}).  
     \rho_{i,\sigma} (\vec{r}) \epsilon_{XC}^{DFA}([\rho_{i,\sigma},0],\vec{r}).  
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== Quasi-SCF approach


==Successes of LSIC method==
==Successes of LSIC method==

Revision as of 18:52, 15 August 2022

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PZSIC equation

EPZSIC−DFA=EDFA[ρ↑,ρ↓]−∑i{U[ρiσ]+EXCDFA[ρiσ,0]}.


LSIC equation

Reference: https://aip.scitation.org/doi/figure/10.1063/1.5129533

EXCLSIC−DFA=EXCDFA[ρ↑,ρ↓]−∑i,σocc{ULSIC[ρi,σ]+EXCLSIC[ρi,σ,0]}

where

ULSIC[ρi,σ]=12∫dr→{zσ(r→)}kρi,σ(r→)∫dr′→ρi,σ(r′→)|r→−r′→|

EXCLSIC[ρi,σ,0]=∫dr→{zσ(r→)}kρi,σ(r→)ϵXCDFA([ρi,σ,0],r→).

== Quasi-SCF approach


Successes of LSIC method