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Local hardness revisited: Definition and the spin-polarized Kohn-Sham formulation of density functional theory (1994)

Garza, Jorge ; Robles, Juvencio

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 49 (1994), S. 159-169

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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: The definition of local hardness is clarified within the Kohn-Sham formulation of the density functional theory. Exact equations for the local hardness of open- and closed-shell electronic systems are derived. It is found that the Kohn-Sham independent particle kinetic energy does not contribute to local hardness. The apparent contradiction with previous work of Parr et al. is cleared up when the local hardness definition is revised. © 1994 John Wiley & Sons, Inc.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560490308

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