GENERALIZED HARTREE THEORY - UPPER BOUNDS TO HARTREE-FOCK ENERGIES

被引:8
作者
GOLDEN, S
机构
[1] Department of Chemistry, Brandeis University, Waltham
关键词
D O I
10.1021/j100474a007
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
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页码:1388 / 1390
页数:3
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