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A correlation-energy functional from a correlation-factor model (1994)

Fuentealba, P.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 49 (1994), S. 549-557

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: In this work, a way to approximate the correlation energy functional starting from a model correlation factor is shown. The problem is addressed by using formally exact properties of the second-order density matrix and actual values of correlation energies for atoms. An Ansatz for the correlation factor is proposed that allows one to derive some known and some new correlation energy density functionals. Results for atomic systems show the reliability of the approach. © 1994 John Wiley & Sons, Inc.

Zusätzliches Material: 2 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560490417

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