Monte Carlo sampling of Wigner functions and surface hopping quantum dynamics

Journal Article · Wed Apr 01 00:00:00 EDT 2009 · Journal of Computational Physics

DOI:https://doi.org/10.1016/j.jcp.2008.11.016· OSTI ID:21167765

Kube, Susanna ^[1]; Lasser, Caroline ^[2]; Weber, Marcus ^[1]

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1. Zuse Institute Berlin, Takustrasse 7, D-14195 Berlin (Germany)
2. Freie Universitaet Berlin, Arnimallee 6, D-14195 Berlin (Germany)

The article addresses the achievable accuracy for a Monte Carlo sampling of Wigner functions in combination with a surface hopping algorithm for non-adiabatic quantum dynamics. The approximation of Wigner functions is realized by an adaption of the Metropolis algorithm for real-valued functions with disconnected support. The integration, which is necessary for computing values of the Wigner function, uses importance sampling with a Gaussian weight function. The numerical experiments agree with theoretical considerations and show an error of 2-3%.

• OSTI ID: 21167765
• Journal Information: Journal of Computational Physics, Vol. 228, Issue 6; Other Information: DOI: 10.1016/j.jcp.2008.11.016; PII: S0021-9991(08)00610-4; Copyright (c) 2008 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9991
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALGORITHMS
APPROXIMATIONS
MONTE CARLO METHOD
SAMPLING
WEIGHTING FUNCTIONS