Exact relation between density-matrix and density-functional theory for K plus L closed shells in a bare Coulomb field

N. H. March and R. Santamara
Phys. Rev. A 38, 5002 – Published 1 November 1988
PDFExport Citation

Abstract

The explicit form of the first-order density matrix ρ(r1,r2) for independent electrons moving in a bare Coulomb field is first set up for the case of K plus L closed shells. The density matrix has a simple separable form in terms of the variables r1+r2 and ‖r1r2‖, a property exclusive to the Coulomb potential. Also, the off-diagonal dependence is simply quadratic in ‖r1r2‖. These two properties allow ρ(r1,r2) to be written solely in terms of electron and kinetic energy densities. Other implications for density-functional theory are briefly referred to.

  • Received 3 June 1988

DOI:https://doi.org/10.1103/PhysRevA.38.5002

©1988 American Physical Society

Authors & Affiliations

N. H. March and R. Santamara

  • Theoretical Chemistry Department, 5 South Parks Road, Oxford OX1 3UB, England

References (Subscription Required)

Click to Expand
Issue

Vol. 38, Iss. 10 — November 1988

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
×