Exact differential equation for the density and ionization energy of a many-particle system

Mel Levy, John P. Perdew, and Viraht Sahni
Phys. Rev. A 30, 2745 – Published 1 November 1984
PDFExport Citation

Abstract

The ground-state density n of a many-electron system obeys a Schrödinger-like differential equation for n12(r), which may be solved by standard Kohn-Sham programs. The exact local effective (nonexternal) potential, veff(r), is displayed explicitly in terms of wave-function expectation values, from which veff(r)>~0 for all r. A derivation for n as |r| implies that this new effective potential tends asymptotically to zero, as does the exact Kohn-Sham potential, with the highest occupied eigenvalue as the exact ionization energy. A new exact expression is also presented for the exchange-correlation hole density ρxc(r, r) about an electron at r, as |r|.

  • Received 11 August 1983

DOI:https://doi.org/10.1103/PhysRevA.30.2745

©1984 American Physical Society

Authors & Affiliations

Mel Levy

  • Institute for Theoretical Physics, University of California, Santa Barbara, California 93106 and Chemistry Department and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118

John P. Perdew

  • Institute for Theoretical Physics, University of California, Santa Barbara, California 93106 and Physics Department and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118

Viraht Sahni

  • Institute for Theoretical Physics, University of California, Santa Barbara, California 93106 and Physics Department, Brooklyn College of the City University of New York, Brooklyn, New York 11210

References (Subscription Required)

Click to Expand
Issue

Vol. 30, Iss. 5 — November 1984

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
×