Electronic structure via potential functional approximations

Attila Cangi*, Donghyung Lee, Peter Elliott, Kieron Burke, E. K.U. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

40 Scopus citations

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 noninteracting kinetic energy needed for orbital-free Kohn-Sham calculations.

Original languageAmerican English
Article number236404
JournalPhysical Review Letters
Volume106
Issue number23
DOIs
StatePublished - 10 Jun 2011
Externally publishedYes

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