There are no unfilled shells in unrestricted Hartree-Fock theory

Volker Bach, Elliott H. Lieb, Michael Loss, and Jan Philip Solovej
Phys. Rev. Lett. 72, 2981 – Published 9 May 1994
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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.

  • Received 29 July 1993

DOI:https://doi.org/10.1103/PhysRevLett.72.2981

©1994 American Physical Society

Authors & Affiliations

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

  • Department of Physics, Jadwin Hall, Princeton University, P.O. Box 708, Princeton, New Jersey 08544
  • Department of Mathematics, Fine Hall, Princeton University, Princeton, New Jersey 08544
  • School of Mathematics, Georgia Institute of Technology, Atlanta, Georgia 30332

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Issue

Vol. 72, Iss. 19 — 9 May 1994

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