报告题目：Towards a mathematical understanding of surface hopping methods
报告人：Zhennan Zhou (副教授，北京大学国际数学研究中心)
报告摘要：We develop a surface hopping algorithm based on frozen Gaussian approximation for semiclassical matrix Schrödinger equations, in the spirit of Tully’s fewest switches surface hopping method. The algorithm is asymptotically derived from the Schrödinger equation with rigorous approximation error analysis. The resulting algorithm can be viewed as a path integral stochastic representation of the semiclassical matrix Schrödinger equations. Our results provide mathematical understanding to and shed new light on the important class of surface hopping methods in theoretical and computational chemistry.