Density Functional Calculations with Simulated Annealing — New Perspectives for Molecular Calculations

  • R. O. Jones
  • D. Hohl
Conference paper

Abstract

The structure of a molecule or solid can be determined by calculating the total energy of the system of ions and electrons for all geometries. We review the problems inherent in such calculations, and show that the combination of density functional calculations with molecular dynamics techniques addresses the main difficulties. The method is applied to structural determinations in sulphur clusters S n , where the ground state geometries are described very well. The method also gives interesting results in cases where there are structural changes involving large barriers (S 7 O), and small energy differences with energy barriers on a thermal scale (isomers of Se x S y ). As a final example, we discuss recent results on small phosphorus clusters, P n , n = 2, 8.

Keywords

Phosphorus Enthalpy Ozone Helium Hydrocarbon 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1990

Authors and Affiliations

  • R. O. Jones
    • 1
  • D. Hohl
    • 1
  1. 1.KFA Forschungszentrum JülichInstitut für FestkörperforschungJülichGermany

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