Repository: Freie Universität Berlin, Math Department

Monte Carlo sampling of Wigner functions and surface hopping quantum dynamics

Kube, S. and Lasser, C. and Weber, M. (2009) Monte Carlo sampling of Wigner functions and surface hopping quantum dynamics. J. Comp. Phys., 228 (6). pp. 1947-1962.

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Official URL: http://dx.doi.org/10.1016/j.jcp.2008.11.016

Abstract

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%.

Item Type:Article
Subjects:Physical Sciences > Physics > Mathematical & Theoretical Physics > Quantum Mechanics
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics
ID Code:900
Deposited By: Burkhard Schmidt
Deposited On:29 Apr 2010 07:46
Last Modified:03 Mar 2017 14:40

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