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Local Density Functional Calculations on Properties of Large Molecules

  • B. Delley
Conference paper

Abstract

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.

Keywords

Alkali Metal Atom Oxygen Lone Pair Charge Transfer Salt Chemisorption Site Threefold Hollow Site 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 1990

Authors and Affiliations

  • B. Delley
    • 1
  1. 1.Laboratories RCAPaul Scherrer InstitutZürichSwitzerland

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