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arxiv: 1207.2775 · v4 · pith:FX5ZL2AJnew · submitted 2012-07-11 · ❄️ cond-mat.str-el · physics.chem-ph

Strong correlation in Kohn-Sham density functional theory

classification ❄️ cond-mat.str-el physics.chem-ph
keywords functionaldensitykohn-shamcorrelationenergyrestrictedstrongapproach
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We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density functional whose functional derivative can be easily constructed, thus transforming exactly, in a physically transparent way, an important part of the electron-electron interaction into an effective local one-body potential. We test our approach on quasi-one-dimensional systems, showing that it captures essential features of strong correlation that restricted Kohn-Sham calculations using the currently available approximations cannot describe.

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