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Traces of spin-adapted reduced density matrices

AuthorsPérez-Romero, E.; Tel, Luis María; Valdemoro, Carmela
Issue Date1997
PublisherJohn Wiley & Sons
CitationInternational Journal of Quantum Chemistry 61: 55- 61 (1997)
AbstractThe 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.
Identifiersdoi: 10.1002/(SICI)1097-461X(1997)61:1<55::AID-QUA6>3.0.CO;2-3
issn: 0020-7608
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