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Towards a mathematical understanding of surface hopping methods
发布时间: 2018-05-28     12:05   【返回上一页】 发布人:Zhennan Zhou


 北京师范大学数学科学学院

 

偏微分方程学术报告

 

 

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)

 

时间地点:2018531日上午10:50-11:35, 后主楼1124.

 

邀请人:许孝精

 

报告摘要:We develop a surface hopping algorithm based on frozen Gaussian approximation for semiclassical matrix Schrödinger equations, in the spirit of Tullys 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.