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

Speaker: Prof. Chaoyuan Zhu, National Chiao Tung University

Date: 2019-04-04 8:30

Location: Room B311, Zengwukui Building

Abstract：

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.