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arxiv: physics/0611200 · v1 · submitted 2006-11-21 · ⚛️ physics.chem-ph · physics.comp-ph

A short-range correlation energy density functional with multi-determinantal reference

classification ⚛️ physics.chem-ph physics.comp-ph
keywords densityfunctionalmulti-determinantalshort-rangecorrelationreferenceapproximationatom
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We introduce a short-range correlation density functional defined with respect to a multi-determinantal reference which is meant to be used in a multi-determinantal extension of the Kohn-Sham scheme of density functional theory based on a long-range/short-range decomposition of the Coulomb electron-electron interaction. We construct the local density approximation for this functional and discuss its performance on the He atom.

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