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Construction of a perfectly N-representable two-electron density matrix carrying full information on an interacting
1Department of Theoretical Physics, University of Szeged, Szeged, Hungary, H-6720. ibalint@physx.u-szeged.hu
Journal of Chemical Information and Computer Sciences
|June 21, 2001
Abstract:
The two-particle density matrix contains all information, which is "readable" by one- and two-particle operators. The report discusses the building of a two-electron density matrix, which is perfectly N-representable by construction. The 2-matrix of a pure quantum state is obtained without the intermediate determination of the wave function. The procedure is illustrated by computations on atomic and small molecular systems.