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Singlet fission (SF) is a very significant photophysical phenomenon andpossesses potential applications. In this work, we try to give the ratherdetailed theoretical investigation of the SF process in the stacked polyacenedimer by combining the high-level quantum chemistry calculations, and thequantum dynamics simulations based on the tensor train decomposition method.Starting from the construction of the linear vibronic coupling model, weexplore the pure electronic dynamics and the vibronic dynamics in the SFprocesses. The role of vibrational modes in nonadiabatic dynamics is addressed.The results show that the super-exchange mechanism mediated by thecharge-transfer state is found in both pure electronic dynamics and thenonadiabatic dynamics. Particularly, the vibrational modes with the frequencyresonance with the adiabatic energy gap play very import roles in the SFdynamics. This work not only provides a deep and detailed understanding of theSF process, but also verifies the efficiency of the tensor train decompositionmethod that can serve as the reference dynamics method to explore the dynamicsbehaviors of complex systems.

Studies of Nonadiabatic Dynamics in the Singlet Fission Processes of Pentacene Dimer via Tensor Train Decomposition Method