TY - JOUR

T1 - There are no unfilled shells in unrestricted Hartree-Fock theory

AU - Bach, Volker

AU - Lieb, Elliott H.

AU - Loss, Michael

AU - Solovej, Jan Philip

N1 - Copyright:
Copyright 2015 Elsevier B.V., All rights reserved.

PY - 1994

Y1 - 1994

N2 - 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.

AB - 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.

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U2 - 10.1103/PhysRevLett.72.2981

DO - 10.1103/PhysRevLett.72.2981

M3 - Article

C2 - 10056037

AN - SCOPUS:0000203351

VL - 72

SP - 2981

EP - 2983

JO - Physical Review Letters

JF - Physical Review Letters

SN - 0031-9007

IS - 19

ER -