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International Journal of Quantum Chemistry

Some basic properties of the correlation matrices

Carmela Valdemoro, Luis M. Tel, Diego R. Alcoba, Encarnación Pérez-Romero, F. J. Casquero

Published Jan 1, 2002• 20 citations
Publisher

Abstract

Abstract On the basis of the properties of correlation matrices, it is shown here that the set of all the first‐order transition reduced density matrices of a system provide complete information about that system. Also, the interrelation between the properties of the correlation matrix and the 2‐RDM N‐representability conditions is studied. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002

DOI
10.1002/qua.10338

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Abstract On the basis of the properties of correlation matrices, it is shown here that the set of all the first‐order transition reduced density matrices of a system provide complete information about that system. Also, the interrelation between the properties of the correlation matrix and the 2‐RDM N‐representability conditions is studied. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002
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.
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.