We tried to employ different theoretical frameworks,ranging from full quantum dynamics to semiclassical dynamics,to understand various aspects of excited-state phenomena,particularly for nonadiabatic dynamics,We have systemically developed a new program that performs the on-the-fly trajectory surface-hopping simulation.Currently,the program currently allows running the dynamics simulation at the TDDFT(RPA or TDA approximation),CIS,TDHF,ADC2 and RICC2 levels of theories.The available interfaces cooperate with TURBOMOLE,GAUSSIAN,GAMESS and Q-Chem.We also try to employ ML-MCTDH to understand the ultrafast electron transfer or energy transfer dynamics for organic photovoltaic systems.Currently,the model Hamiltonian with several coupled states and hundred nuclear degrees of freedom is constructed.Then the full quantum dynamics is calculated by using ML-MCTDH,which includes all involved nuclear degrees of freedom.This work is supported by CAS 100 talent project and NSFC projects(No.21103213 and 91233106).