Local Density Functional Calculations on Properties of Large Molecules
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.
KeywordsAlkali Metal Atom Oxygen Lone Pair Charge Transfer Salt Chemisorption Site Threefold Hollow Site
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