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Density Functional Calculations - A Database for Parameterizing Interatomic Potentials

  • R. O. Jones
  • D. Hohl
Chapter
  • 281 Downloads
Part of the NATO ASI Series book series (NSSE, volume 205)

Abstract

The range of applicability of density functional methods has been extended significantly by the incorporation of molecular dynamics. We survey here results for clusters and disordered systems containing phosphorus, arsenic, sulphur and selenium, and the possibility of using such data to parameterize interatomic potentials.

Keywords

Dihedral Angle Interatomic Potential Density Functional Calculation Stable Isomer Black Phosphorus 
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 Science+Business Media Dordrecht 1991

Authors and Affiliations

  • R. O. Jones
    • 1
  • D. Hohl
    • 1
  1. 1.Institut für Festkörperforschung Forschungszentrum JülichJülichFederal Republic of Germany

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