| 报告题目 | Ultrafast Nonadiabatic Dynamics on molecular excited states |
| 报告人 | 兰峥岗 研究员 |
| 报告人单位 | 青岛生物能源与过程研究所 |
| 报告时间 | 2013-05-24 |
| 报告地点 | 合肥微尺度物质科学国家实验室九楼会议室 |
| 主办单位 | 合肥微尺度物质科学国家实验室 |
| 报告介绍 | 报告摘要：
The potential-energy-surface crossings between different electronic state widely exist in photophysics, photochemisty and photobiology. At the crossing regions, the strong nonadiabatic couplings induces the ultrafast nonadiabatic transitions that play essential roles in many important photoinduced reactions. The simulation of such nonadiabatic dynamics represents a great challenging since the Born-Oppenheimer approximation breaks down and a consistent treatment should be developed in the description of the coupled electron-nucleus motions.
In recent years, we systematically develop the simulation tool to treat the nonadiabatic dynamics of complex systems. Our current simulation framework use on-the-fly surface-hopping approach to treat system motions by including all nuclear degrees of freedom. With the direct dynamics framework, the electronic-structure calculations are performed at semi-empirical OM2/MRCI level and QM/MM (QM=OM2/MRCI) level. Such approach allows us to treat the nonadiabatic dynamics of complex systems. Recently the on-the-fly surface-hopping approach is also combined with the TDDFT level of theory for the theoretical treatment of more general systems. |
