Kinetic energy from a single Kohn-Sham orbital

Mel Levy and Paul W. Ayers
Phys. Rev. A 79, 064504 – Published 29 June 2009

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)+rρ(r)]dr.

  • Received 20 February 2009

DOI:https://doi.org/10.1103/PhysRevA.79.064504

©2009 American Physical Society

Authors & Affiliations

Mel Levy1 and Paul W. Ayers2

  • 1Department of Chemistry, Duke University, Durham, North Carolina 27708, USA and Department of Physics, North Carolina A&T State University, Greensboro, North Carolina 27411, USA
  • 2Department of Chemistry, McMaster University, Hamilton, Ontario, Canada L8S 4M1

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 79, Iss. 6 — June 2009

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review A

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×