Global Trajectory Surface Hopping Dynamics in the Framework of Time-Dependent Density Functional Theory

2019年04月01日

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

时间:2019-04-04 上午8:30

地点:曾呈奎楼3楼B311

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.