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 allow 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.
Z. L. thanks the supports from the CAS 100 Talent Project, NSFC project (Grant Nos. 21103213 and 91233106), and the Director Innovation Foundation of CAS-QIBEBT. Z. L. also thanks Super Computing Centre,Computer Network Information Center, CAS and Super Computing Centre of QIBEBT-CAS for support.