Electronic structure via potential functional approximations

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

doi:10.1103/PhysRevLett.106.236404

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 journal › Article › peer-review

43 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 language	English
Article number	236404
Journal	Physical Review Letters
Volume	106
Issue number	23
DOIs	https://doi.org/10.1103/PhysRevLett.106.236404
State	Published - 10 Jun 2011
Externally published	Yes

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10.1103/PhysRevLett.106.236404

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title = "Electronic structure via potential functional approximations",

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.",

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AB - 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.

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Electronic structure via potential functional approximations

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