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Hartree-Fock exchange energy of an inhomogeneous electron gas (1983)

Becke, A. D.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 23 (1983), S. 1915-1922

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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: We examine the short-range behavior of the spherically averaged Hartree-Fock exchange charge density by performing a simple Taylor expansion. On the basis of this expansion, a theoretical model is constructed that generates gradient correction terms to the local density approximation for the exchange energy of an inhomogeneous electron gas. In particular, we derive the Xαβ exchange energy functional and a theoretical value for the parameter β. Our value for β agrees well with previous empirical estimates, and with empirical calculations in the present work.

Zusätzliches Material: 1 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560230605

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