bokomslag Gradients and Non-Adiabatic Derivative Coupling Terms for Spin-Orbit Wavefunctions
Psykologi & pedagogik

Gradients and Non-Adiabatic Derivative Coupling Terms for Spin-Orbit Wavefunctions

Lachlan T Belcher

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  • 230 sidor
  • 2012
Analytic gradients of electronic eigenvalues require one calculation per nuclear geometry, compared to 3n calculations for finite difference methods, where n is the number of nuclei. Analytic non-adiabatic derivative coupling terms, which are calculated in a similar fashion, are used to remove non-diagonal contributions to the kinetic energy operator, leading to more accurate nuclear dynamics calculations than those that employ the Born-Oppenheimer approximation and assume off-diagonal contributions are zero. The current methods and underpinnings for calculating both of these quantities for MRCI-SD wavefunctions in COLUMBUS are reviewed. Before this work, these methods were not available for wavefunctions of a relativistic MRCI-SD Hamiltonian. A formalism for calculating the density matrices, analytic gradients, and analytic derivative coupling terms for those wavefunctions is presented. The results of a sample calculation using a Stuttgart basis for K He are presented.

  • Författare: Lachlan T Belcher
  • Format: Pocket/Paperback
  • ISBN: 9781288315710
  • Språk: Engelska
  • Antal sidor: 230
  • Utgivningsdatum: 2012-11-19
  • Förlag: Biblioscholar