A diabatic surface hopping algorithm based on time dependent perturbation theory and semiclassical analysis


Journal Article

© 2018 Society for Industrial and Applied Mathematics. Surface hopping algorithms are popular tools to study dynamics of the quantumclassical mixed systems. In this paper, we propose a surface hopping algorithm in diabatic representations, based on time dependent perturbation theory and semiclassical analysis. The algorithm can be viewed as a Monte Carlo sampling algorithm on the semiclassical path space for a piecewise deterministic path with stochastic jumps between the energy surfaces. The algorithm is validated numerically and it shows good performance in both weak coupling and avoided crossing regimes.

Full Text

Duke Authors

Cited Authors

  • Fang, D; Lu, J

Published Date

  • January 1, 2018

Published In

Volume / Issue

  • 16 / 4

Start / End Page

  • 1603 - 1622

Electronic International Standard Serial Number (EISSN)

  • 1540-3467

International Standard Serial Number (ISSN)

  • 1540-3459

Digital Object Identifier (DOI)

  • 10.1137/17M1138042

Citation Source

  • Scopus