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Interpolation and fitting of potential energy surfaces: Concepts, recipes and applications

  • Ralph Jaquet
Part of the Lecture Notes in Chemistry book series (LNC, volume 71)

Abstract

Every molecular dynamics investigation (scattering, spectroscopy, etc.) needs information about the interaction potential or the potential energy surface PES (Fig. 1), e. g. either in the form of a full multidimensional hypersurface or in the form of single values of the potential and its derivatives at special values of the coordinates.

Keywords

Potential Energy Surface Singular Value Decomposition Power Series Expansion Hermite Interpolation Irregular Grid 
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 1999

Authors and Affiliations

  • Ralph Jaquet
    • 1
  1. 1.Theoretische ChemieUniversität SiegenSiegenGermany

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