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