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Phys. Rev. A 74, 022507 (2006) [12 pages]

Expectation value constraints for the N-representability problem

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Neil Shenvi* and K. Birgitta Whaley
Department of Chemistry and the Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720, USA

Received 17 April 2006; published 18 August 2006

It has long been known that reduced density matrices (RDM) can be used to obtain the exact ground state energy of many-particle Hamiltonians by performing a constrained minimization over the set of all N-representable reduced density matrices. In this paper, we present a set of N-representability constraints for both bosons and fermions based on expectation values. These expectation value constraints are derived from a simple yet nontrivial recursive formula, and can easily be included in RDM-based variational schemes. The expectation value constraints are shown to provide additional N-representability information when compared to existing N-representability constraints.

© 2006 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevA.74.022507
DOI:
10.1103/PhysRevA.74.022507
PACS:
31.25.Eb, 31.10.+z

*Present address: Department of Chemistry, Yale University, New Haven, CT 06520.