Math @ Duke
|
Publications [#340593] of Jianfeng Lu
Papers Published
- 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 2024/09/17)
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.
|
|
dept@math.duke.edu
ph: 919.660.2800
fax: 919.660.2821
| |
Mathematics Department
Duke University, Box 90320
Durham, NC 27708-0320
|
|