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Traces of spin-adapted reduced density matrices

✍ Scribed by E. Pérez-Romero; L. M. Tel; C. Valdemoro

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
142 KB
Volume
61
Category
Article
ISSN
0020-7608

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✦ Synopsis

Ž

. The traces of the p-order reduced density matrices p-RDM split into independent ˆ2 ĉontributions associated to the subsets of p-electron eigenstates of the S and S z 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 ᮊ 1997 John Wiley & Sons, Inc.

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