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Kinetic energy from a single Kohn-Sham orbital
Journal article

Kinetic energy from a single Kohn-Sham orbital

Abstract

We observe that the noninteracting kinetic energy, as a functional of the electron density ρ, may be obtained from a formula that contains only a single Kohn-Sham orbital, φi(r), where i is arbitrary. Specifically, Ts[ρ]=(−1/4)∫{∇2ϕi[ρ;r]/ϕi[ρ;r]}[3ρ(r)+r⋅∇ρ(r)]dr.

Authors

Levy M; Ayers PW

Journal

Physical Review A, Vol. 79, No. 6,

Publisher

American Physical Society (APS)

Publication Date

June 1, 2009

DOI

10.1103/physreva.79.064504

ISSN

2469-9926