期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 858, 期 1-3, 页码 1-11出版社
ELSEVIER
DOI: 10.1016/j.theochem.2008.03.007
关键词
variational principle; Hohenberg-Kohn theorems; density functional theory; multi-electron density; trend in ionization potentials
The properties of multi-electron densities are analyzed along with their behavior with respect to the two Hohenberg-Kohn theorems and the fundamental extension by Ziesche, Ayers and Levy in this manner. This analysis is continued with the form of density functionals and density differential and/or integral operators on different levels of dimensions between the variational principle (4N-dimension) and Hohenberg-Kohn theorems (3-dimension). The trend in ionization potentials is commented upon. The exact density functional operator of H-like atoms and one-electron systems is also discussed with the two-electron systems, not only as simple forever prototypes, but as a certain projection of one-electron density formalism of N >= 1 electron systems to N = 1 and 2. The review part of this work is focusing primarily on functional analytical properties. (C) 2008 Elsevier B.V. All rights reserved.
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