时间: 2025年6月19日（周四）下午16:00-17:30

Time: 16:00-17:30, Thursday, June 19, 2025

主持人: 西湖大学理学院PI 顾冰 博士

Host: Dr. Bing Gu, PI of School of Science, Westlake University

地址：西湖大学云谷校区E10-201学术报告厅

Venue: Lecture Hall, E10-201, Yungu Campus, Westlake University

讲座语言：英文

Lecture Language: English

朱超原 教授

台湾国立交通大学应用化学系

Prof. Chaoyuan Zhu,

Department of Applied Chemistry, National Chiao Tung University, Taiwan

E-mail: cyzhu@nycu.edu.tw

主讲人/Speaker:

Chaoyuan Zhu obtained his first doctorate from the Institute of Nuclear Research, Academia Sinica, China, in 1990 and his second doctorate from the Institute for Molecular Science, Japan, in 1993. Then, he joined the faculty at the Institute for Molecular Science, Japan as assistant professor from 1993 to 2002 followed by three years of research associate at the University of Minnesota, USA. Finally, from 2005 he became the faculty at the Department of Applied Chemistry, National Chiao Tung University, Taiwan and was appointed as full professor from 2011. He has been working on theoretical chemistry method development and simulation for excited-state molecular dynamics and spectroscopy. His current interests are focused on simple and accurate semiclassical treatments for ab initio nonadiabatic molecular dynamic simulations with the use of time-dependent density functional theory.

讲座摘要/Abstract:

For large complex photochemical systems, the on-fly-trajectory surface hopping molecular dynamics in which nuclear motions are based on the Newton equation is good method for nonadiabatic molecular dynamics. However, nonadiabatic switching probability that comes from pure quantum effect must be formulated from quantum dynamics. The mixed quantum/classical and semiclassical methods have to be applied for determining nonadiabatic switching probability. Regarding to on-the-fly potential energy surfaces, time-dependent density function theory (TDDFT) provides accurate and affordable ab initio quantum chemistry method.

Global switching trajectory surface hopping molecular dynamics simulation on ordinary TDDFT potential energy surfaces can correctly describe complicated conical intersection networks between the ground-state and the first excited state for ultrafast photoisomerization.

讲座联系人/Contact:

理学院，黄莉，邮箱：huangli10@westlake.edu.cn

School of Science, Li Huang, Email: huangli10@westlake.edu.cn