Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 114, Issue 18, Pages 1169-1175Publisher
WILEY-BLACKWELL
DOI: 10.1002/qua.24663
Keywords
natural orbital functional; reduced density matrices; N-representability; intrapair electron correlation; interpair electron correlation
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Funding
- Eusko Jaurlaritza (SAIOTEK Program) [S-PC12UN005, S-PC12UN001]
- Spanish Office for Scientific Research [CTQ2012-38496-C05-04]
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The natural orbital functional (NOF) theory is briefly reviewed. The meaning of the top-down and bottom-up approaches for the construction of a NOF is analyzed. A particular reconstruction of the two-particle reduced density matrix (2-RDM) based on the cumulant expansion is discussed. The cumulant is expressed by two auxiliary matrices, which are constrained to certain bounds due to the N-representabilty conditions of the 2-RDM. Appropriate forms of these matrices lead to different implementations known in the literature as PNOFi (i51-5). The strengths and weaknesses of PNOF5 are assessed. Its main strength is its ability to deal with the intrapair electron correlation at a reasonable computational cost. Its main limitation is the absence of the interpair electron correlation. The inclusion of the missing correlation via a multiconfigurational perturbation theory is shortly described. The growing interest in methods based on NOF theory points to a promising future in this field. (C) 2014 Wiley Periodicals, Inc.
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