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arxiv: 1102.3638 · v2 · pith:HJFRZD3Dnew · submitted 2011-02-17 · ❄️ cond-mat.other

Electronic structure via potential functional approximations

classification ❄️ cond-mat.other
keywords functionalapproximationsconditionspotentialaccuracycalculationsconstructioncoupling-constant
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The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via this method and imposition of these conditions are shown to greatly improve the accuracy of the non-interacting kinetic energy needed for orbital-free Kohn-Sham calculations.

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