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Bounds on the PNOF5 natural geminal occupation numbers.

Authors :
Piris, M.
Source :
Computational & Theoretical Chemistry; Jan2013, Vol. 1003, p123-126, 4p
Publication Year :
2013

Abstract

Abstract: The nonlinear N-representability condition obtained by Casida [2] is checked for the eigenvalues of the reconstructed two-particle reduced density matrix used in the Piris natural orbital functional 5 (PNOF5). The distinguished difference, with respect to other necessary N-representability conditions, is that the bounds on the natural geminal occupation numbers depend only on one-fermion properties, namely, the system one-particle reduced density matrix and the 1-matrix of the natural geminal associated with the eigenvalue to be bounded. It is shown that PNOF5 satisfies this N-representability necessary condition. [Copyright &y& Elsevier]

Details

Language :
English
ISSN :
2210271X
Volume :
1003
Database :
Supplemental Index
Journal :
Computational & Theoretical Chemistry
Publication Type :
Academic Journal
Accession number :
84598630
Full Text :
https://doi.org/10.1016/j.comptc.2012.07.016