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