Nonrelativistic exchange-energy density and exchange potential in the lowest order of the 1/Z expansion for ten-electron atomic ions

I. A. Howard, N. H. March, P. Senet, and V. E. Van Doren
Phys. Rev. A 62, 062512 – Published 15 November 2000
PDFExport Citation

Abstract

The Dirac exchange energy Ex has a density ɛx(r) in a spherically symmetric ten-electron atomic ion that is determined by the idempotent first-order density matrix (1 DM). In turn, this 1 DM has as its leading term in the 1/Z expansion, with Z the atomic number, the bare Coulomb result. This latter quantity is known analytically from the study of March and Santamaria [Phys. Rev. A 38, 5002 (1988)]. Here ɛx(r) is calculated analytically, and presented graphically for Z=92 in this large-Z limit. The Slater approximation to the exchange potential Vx(r), namely, VSla(r)=2ɛx(r)/ρ(r) with ρ(r) the ground-state electron density, is also plotted for Z=92. In the large-Z limit, Vx(r) can be obtained by functional differentiation of the resultant exchange energy, and is expressed in terms of electron and kinetic-energy densities. Numerical calculations, based on VSla(r) plus approximate corrections, are also presented.

  • Received 23 June 2000

DOI:https://doi.org/10.1103/PhysRevA.62.062512

©2000 American Physical Society

Authors & Affiliations

I. A. Howard1, N. H. March2, P. Senet1, and V. E. Van Doren1

  • 1Department of Physics, University of Antwerp (RUCA), Groenenborgerlaan 171, B-2020 Antwerp, Belgium
  • 2Oxford University, Oxford, England

References (Subscription Required)

Click to Expand
Issue

Vol. 62, Iss. 6 — December 2000

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
×