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arXiv · 1102.3638

Electronic structure via potential functional approximations

Attila Cangi·Donghyung Lee·Peter Elliott·Kieron Burke·E. K. U. Gross
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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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Attila Cangi, Donghyung Lee, Peter Elliott, Kieron Burke, E. K. U. Gross. 2011-05-10. Electronic structure via potential functional approximations. https://doi.org/10.1103/physrevlett.106.236404

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