Publications [#340593] of Jianfeng Lu

Papers Published

1. Fang, D; Lu, J, A diabatic surface hopping algorithm based on time dependent perturbation theory and semiclassical analysis, Multiscale Modeling and Simulation, vol. 16 no. 4 (January, 2018), pp. 1603-1622, Society for Industrial & Applied Mathematics (SIAM) [doi]
   (last updated on 2024/04/25)

   Abstract:
   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.