报告题目：Nonadiabatic molecular dynamics within the time-dependent density functional theory

报告人：Professor Chaoyuan Zhu

报告时间：4月20日(周二),14:00

报告地点：腾讯会议;  https://meeting.tencent.com/s/QPQQUIIdPs3K    会议 ID：556 780 407

主办单位：原子与分子物理研究所

报告人简介：

Chaoyuan Zhu is professor of Department of Applied Chemistry at Chiao Tung University, Taiwan. He obtained his doctorate from Institute for Molecular Science in Japan in 1993. He has been working on development theoretical chemistry method and simulation for excited-state molecular dynamics, especially for developing analytical formula of nonadiabatic transition and greatly improving Landau-Zener formula (called as Zhu-Nakamura formula). His current interests have been focusing on simple and accurate semiclassical treatments for nonadiabatic molecular dynamics simulation for large photochemical systems.

摘要：

Photochemical and photophysical processes are involving in photoexcitation with suitable energy that promotes molecule from its ground state to electronically excited states, and on-the-fly trajectory surface hopping molecular dynamic simulation is a powerful dynamic method for large systems. However, electronic structure calculation of on-the-fly potential energy surfaces suffers from accuracy problem with semiempirical methods for large systems, while the accurate multireference methods can only apply for small systems. Therefore, the time-dependent density functional theory method becomes unique choice for nonadiabatic molecular dynamics.