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Traces of spin-adapted reduced density matrices (1997)

Pérez-Romero, E. ; Tel, L. M. ; Valdemoro, C.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 61 (1997), S. 55-61

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Details

ISSN: 0020-7608

Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: The traces of the p-order reduced density matrices (p-RDM) split into independent contributions associated to the subsets of p-electron eigenstates of the Ŝ2 and Ŝz operators. Here, we report the partial traces for the blocks of the low-order RDMs corresponding to pure spin states of an N-electron system. A systematic method for calculating those of higher order RDMs is described and some useful relations are also given. All these relations which must be fulfilled independently by a RDM can be considered as N- and S-representability conditions © 1997 John Wiley & Sons, Inc.

Zusätzliches Material: 4 Tab.

Materialart: Digitale Medien

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