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Electronic Resource

Improved correlation energy functional (1996)

Koures, Antonios G. ; Harris, Frank E.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 59 (1996), S. 3-6

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Irregularities in the connection of the high- and low-density forms of the Perdew-Zunger correlation energy functional lead to computational difficulties that are removed by a new parametrization. These parametrizations and a number of other correlation functionals are compared and discussed. © 1996 John Wiley & Sons, Inc.

Additional Material: 5 Tab.

Type of Medium: Electronic Resource

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