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Four-dimensional density and energy density functionalThis paper presents the report on the Fourth International Congress on Quantum Chemistry. (1984)

Kryachko, Eugene S.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 25 (1984), S. 637-644

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: The relations based on an external one-electron operator V(r) are examined from two view-points, i.e., from the Hohenberg-Kohn approach and the four-dimensional density concept introduced by Wilson and Frost, and extensively studied by Parr and Politzer. The object being to obtain, with the help of the Hellmann-Feynman theorem, new formulas for the energy of atoms and molecules, and to discuss the construction of the universal energy density functional on the basis of the four-dimensional density.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560250402

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