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Monte Carlo sampling of Wigener functions and surface hopping quantum dynamics

Please always quote using this URN:urn:nbn:de:0296-matheon-4858
  • Wigner functions are functions on classical phase space, which are in one-to-one correspondence to square integrable functions on configuration space. For molecular quantum systems, classical transport of Wigner functions provides the basis of asymptotic approximation methods in the high energy regime. The article addresses the sampling of Wigner functions by Monte Carlo techniques. The approximation step is realized by an adaption of the Metropolis algorithm for real-valued functions with disconnected support. The quadrature, which computes values of the Wigner function, uses importance sampling with a Gaussian weight function. The numerical experiments combine the sampling with a surface hopping algorithm for non-adiabatic quantum dynamics. In agreement with theoretical considerations, the obtained results show an accuracy of two to four percent.

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Metadaten
Author:Susanna Röblitz, Caroline Lasser, Marcus Weber
URN:urn:nbn:de:0296-matheon-4858
Referee:Peter Deuflhard
Document Type:Preprint, Research Center Matheon
Language:English
Date of first Publication:2008/12/03
Release Date:2008/12/03
Institute:Freie Universität Berlin
Zuse Institute Berlin (ZIB)
Preprint Number:476
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