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Author Adams, W. H.
Sponsorship USDOE
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword PHYSICS ♦ ATOMIC MODELS ♦ ATOMS ♦ CRYSTALS ♦ DENSITY MATRIX ♦ DIFFERENTIAL EQUATIONS ♦ ELECTRONS ♦ ELEMENTARY PARTICLES ♦ ENERGY LEVELS ♦ HARTREE-FOCK METHOD ♦ IONS ♦ LATTICES ♦ MATRICES ♦ ORBITS ♦ QUANTUM MECHANICS ♦ SELF- CONSISTENT FIELD ♦ SYMMETRY ♦ WAVE MECHANICS
Abstract The Hartree-rock method is discussed with emphasis placed on the transformation properties of the HartreeFock equation. It is emphasized that the Hartree-Fock equation may be solved in terms of nonorthogonal oneelectron functions, and that in some cases it may be more convenient to choose such solutions. Equations are developed which define the localized one-electron functions, and it is shown how these equations may be solved. For a system of closed shell atoms or ions, it is suggested that the localized orbitals of each atom or ion can be expanded in terms of functions centered on its nucleus. This suggestion is based on the success of the ionic theory of crystals. Due to the symmetry of a crystal, it is suggested that use of the localized orbitals could lead to expressions for the first order, Hartree-Fock density matrix and the Hartree-Fock energy of a crystal, i.e., one could obtain the solution of the Hartree-Fock equation for a crystal. (auth)
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 1961-01-01
Publisher Department Univ. of Chicago
Journal Journal of Chemical Physics
Volume Number 34
Organization Univ. of Chicago


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