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The sharp-G N-representability condition
Journal article

The sharp-G N-representability condition

Abstract

The G-condition for the N-representability of the two-electron reduced density matrix is tightened by replacing the semidefiniteness constraint with the true upper and lower bounds of the G-type Hamiltonian operator. The lower bound is not easily computed (in contrast to the sharp P- and Q-conditions), but maps onto a well-known integer programming problem. The sharp-G, sharp-P, and sharp-Q conditions are just three members of a much broader …

Authors

Johnson PA; Ayers PW; Verstichel B; Van Neck D; van Aggelen H

Journal

Computational and Theoretical Chemistry, Vol. 1003, , pp. 32–36

Publisher

Elsevier

Publication Date

January 2013

DOI

10.1016/j.comptc.2012.09.029

ISSN

2210-271X