1990 | OriginalPaper | Buchkapitel
Local Density Functional Calculations on Properties of Large Molecules
verfasst von : B. Delley
Erschienen in: Supercomputer and Chemistry
Verlag: Springer Berlin Heidelberg
Enthalten in: Professional Book Archive
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The local density functional is a well tested way to calculate quantum mechanical properties of atoms, molecules and solids. The Dmol implementation of such calculations is briefly introduced. A short overview on applications is given. Summaries of systematic studies are shown to guide expectations on the performance of the approach. Some applications are shown to illustrate the present capability.