GENERALIZED HARTREE THEORY - UPPER BOUNDS TO HARTREE-FOCK ENERGIES

A generalization of the Hartree theory is derived from a minimum principle applied to the ground-state energy of an electronic system of which a typical single-electron distribution is constrained to fulfill Fermi-Dirac statistics. The resulting generalized Hartree energy is shown to provide a rigorous upper bound to the analogous Hartree-Fock energy. © 1979 American Chemical Society.