Electronic structure via potential functional approximations
classification
❄️ cond-mat.other
keywords
functionalapproximationsconditionspotentialaccuracycalculationsconstructioncoupling-constant
read the original abstract
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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