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Use of invariants in bounding 2-fermion reduced density matrix eigenvalues


  • Mark E. Casida

    1. Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706
    Current affiliation:
    1. Department of Chemistry, University of British Columbia, Vancouver, B.C., Canada V6T 1Y6
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The known bounds on the eigenvalues of 2-Fermion reduced density matrices may be improved by considering unitarily invariant properties of the associated natural geminals and of the system 1-Fermion reduced density matrix. The polynomial invariants are particularly important, since they may be introduced systematically according to the degree of the polynomials.

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