(4月8日)Global Trajectory Surface Hopping Dynamics in the Framework of Time-Dependent Density Functional Theory
新闻类型:学术活动  阅读次数:  发布时间:2019-04-05

报告题目:Global Trajectory Surface Hopping Dynamics in the Framework of Time-Dependent Density Functional Theory

报告人:朱超原 教授 (台湾交通大学)

报告时间:2019年4月8日(星期一)下午14:00-16:00

报告地点:福州大学化学学院嘉锡楼413室

报告摘要:Global switching algorithm that does not require calculation of nonadiabatic coupling vector reduces computational cost significantly. In order to deal with relatively large system, global switching trajectroy surface hopping is studied within the fremework of time-dependent density functional theory (TDDFT). It is well-known that TDDFT suffers problem to describe conical intersection correctly, but on the other hand, TDDFT is widely used in nonadiabatic molecular dynamic simulation involved in photochemistry processes. Taking azobenzene photoisomerization as an example associated with TDDFT with and without spin-flip scheme, quantum yields and lifetimes, product distributions, and hopping spot distributions are extensively invesitigated in comparison Tully’s fewest switches with the present global switching. Global switching algorithm is demonstrated well suitable method in coorperating with time-dependent density functional theory for on-the-fly trajectory surface hopping molecular dynamic simulation.

报告人简介:

朱超原教授先后于中科院上海原子核研究所和日本Institute for Molecular Science and the Graduate University for Advanced Studies获得核物理和物理化学两个博士学位,,1993年~2002年任日本分子科学研究所助理教授,2002年~2005年为美国明尼苏达大学资深博士后研究员,2005年起就职于台湾交通大学分子科学研究院,主要从事化学反应动力学理论、量子化学等方面的研究工作。朱超原教授从事化学反应中非绝热过程的问题研究多年,在国际学术期刊上发表SCI 论文100 余篇, 被引用2000余次,在该领域具有广泛影响。创建了在反应动力学领域应用广泛的Zhu-Nakamura 理论,首次推导出分子光谱及速率的非谐效应(anharmonic effect)的解析表达式。此两项理论目前已被广泛应用于生物、化学、物理、和材料科学等方面的科学研究。


Copyright © 2010-2018 福州大学化学学院版权所有 书记信箱 院长信箱
地址: 福建省福州市福州大学城乌龙江北大道2号 邮编:350108 电邮: hxxy@fzu.edu.cn 电话: 0591-22866234
Design&Operations By Zeze