题目：           Surface hopping algorithms in quantum dynamics and thermal equilibrium sampling

报告人：      Zhennan Zhou (北京大学)

时间地点：   2017.12.6  16:00pm  N205

摘要：           We develop a surface hopping algorithm based on frozen Gaussian approximation for semiclassical matrix Schrodinger equations. 

                       The algorithm is asymptotically derived from the Schrodinger equation with rigorous approximation error analysis. The resulting a

                       lgorithm can be viewed as a path integral stochastic representation of the semiclassical matrix Schrodinger equations. Our results 

                      provide mathematical understanding to and shed new light on the important class of surface hopping methods in theoretical and 

                      computational chemistry. Also, I would like to report our recent progress on the path integral molecular dynamics with surface 

                      hopping (PIMD-SH) for thermal equilibrium sampling of nonadiabatic systems, where a novel ring polymer representation for 

                      multi-level quantum system is proposed for thermal average calculations.