There are no unfilled shells in unrestricted Hartree-Fock theory

Volker Bach, Elliott H. Lieb, Michael Loss, Jan Philip Solovej

Research output: Contribution to journalArticle

52 Scopus citations

Abstract

We prove that in an exact, unrestricted Hartree-Fock calculation each energy level of the Hartree-Fock equation is either completely filled or completely empty. The only assumption needed is that the two-body interaction is like the Coulomb interaction repulsive; it could, however, be more complicated than a simple potential; e.g., it could have tensor forces and velocity dependence. In particular, the Hartree-Fock energy levels of atoms and molecules, often called shells, are never partially filled.

Original languageEnglish (US)
Pages (from-to)2981-2983
Number of pages3
JournalPhysical review letters
Volume72
Issue number19
DOIs
StatePublished - Jan 1 1994

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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