Monte Carlo sampling of Wigner functions and surface hopping quantum dynamics |
| |
Authors: | Susanna Kube Caroline Lasser Marcus Weber |
| |
Institution: | 1. Zuse Institute Berlin, Takustraße 7, D-14195 Berlin, Germany;2. Freie Universität Berlin, Arnimallee 6, D-14195 Berlin, Germany |
| |
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%. |
| |
Keywords: | |
本文献已被 ScienceDirect 等数据库收录! |
|