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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