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The application of approximate density functionals to complex systems (1998)

Sankey, Otto F. ; Demkov, Alexander A. ; Windl, Wolfgang ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 69 (1998), S. 327-340

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ISSN: 0020-7608

Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The application of density functional theory to complex systems requires simplifications. We describe our methodology, which uses the Harris functional, and its self-consistent generalization to ionic systems as well as its extension to hydrogen-bonded systems. We give brief examples of the application of the theory to semiconductor alloys, large biological molecules, stable ionic GaN (AlN) (0001) surfaces, and the electronic states of Ge clathrates. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 327-340, 1998

Additional Material: 7 Ill.

Type of Medium: Electronic Resource

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