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Generalized density-functional theory: Conquering theN-representability problem with exact functionals for the electron pair density and the second-order reduced density matrix

✍ Scribed by Paul W. Ayers; Mel Levy


Book ID
110644327
Publisher
Indian Academy of Sciences,Royal Society of Chemistry
Year
2005
Tongue
English
Weight
83 KB
Volume
117
Category
Article
ISSN
0253-4134

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Evaluation of the second-order reduced d
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## Abstract Formulas are presented for the evaluation of the second‐order reduced density matrix for correlated wave functions, including wave functions constructed from pairwise nonorthogonal orbitals. Numerical results are provided for the correlation holes and conditional nuclear spin densities