Pair-distribution function and its coupling-constant average for the spin-polarized electron gas

John P. Perdew and Yue Wang
Phys. Rev. B 46, 12947 – Published 15 November 1992; Erratum Phys. Rev. B 56, 7018 (1997)
PDFExport Citation

Abstract

The pair-distribution function g describes physical correlations between electrons, while its average g¯ over coupling constant generates the exchange-correlation energy. The former is found from the latter by g=(1-a0∂/∂a0)g¯, where a0 is the Bohr radius. We present an analytic representation of g¯ (and hence g) in real space for a uniform electron gas with density parameter rs and spin polarization ζ. This expression has the following attractive features: (1) The exchange-only contribution is treated exactly, apart from oscillations we prefer to ignore. (2) The correlation contribution is correct in the high-density (rs→0) and nonoscillatory long-range (R→∞) limits. (3) The value and cusp are properly described in the short-range (R→0) limit. (4) The normalization and energy integrals are respected. The result is found to agree with the pair-distribution function g from Ceperley’s quantum Monte Carlo calculation. Estimates are also given for the separate contributions from parallel and antiparallel spin correlations, and for the long-range oscillations at a high finite density.

  • Received 24 July 1992

DOI:https://doi.org/10.1103/PhysRevB.46.12947

©1992 American Physical Society

Erratum

Authors & Affiliations

John P. Perdew

  • Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118

Yue Wang

  • Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599

References (Subscription Required)

Click to Expand
Issue

Vol. 46, Iss. 20 — 15 November 1992

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 B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×