THERE ARE NO UNFILLED SHELLS IN UNRESTRICTED HARTREE-FOCK THEORY

Citation
V. Bach et al., THERE ARE NO UNFILLED SHELLS IN UNRESTRICTED HARTREE-FOCK THEORY, Physical review letters, 72(19), 1994, pp. 2981-2983
Citations number
5
Categorie Soggetti
Physics
Journal title
ISSN journal
00319007
Volume
72
Issue
19
Year of publication
1994
Pages
2981 - 2983
Database
ISI
SICI code
0031-9007(1994)72:19<2981:TANUSI>2.0.ZU;2-#
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 i nteraction is-like the Coulomb interaction- repulsive; it could, howev er, be more complicated than a simple potential; e.g., it could have t ensor forces and velocity dependence. In particular, the Hartree-Fock energy levels of atoms and molecules, often called shells, are never p artially filled.