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Photo-induced excited-state energy transfer (EET) processes play an importantrole in the solar energy conversions. The phenylene ethynylene (PE) dendrimersdisplay great potential in improving the efficiency of solar cells, because oftheir excellent photo-harvesting and exciton-transport properties. In thiswork, we investigated the intramolecular EET dynamics in a dendrimer composedof two linear PE units (2-ring and 3-ring) using the full quantum dynamicsbased on the tensor network method. We first constructed a diabatic modelHamiltonian based on the electronic structure calculations. Using this diabaticvibronic coupling model, we tried to obtain the main features of the EETdynamics in terms of the several diabatic models with different numbers ofvibrational modes (from 4 modes to 129 modes) and to explore the correspondingvibronic coupling interactions. The results show that the EET in the current PEdendrimer is an ultrafast process. Four modes with A' symmetry play dominantroles in the dynamics, other 86 modes with A' symmetry can damp the electroniccoherence, and the modes of A" symmetry do not show the significant influenceon the EET process. Overall, the first-order intrastate vibronic coupling termsshow the dominant roles in the EET dynamics, while the second-order intrastatevibronic coupling terms give the visible impact here by damping the electroniccoherence and slowing down the overall EET process. This work provides avaluable understanding of the physical insight in the EET dynamics of PEdendrimers.

Ultrafast Excited-State Energy Transfer in Phenylene Ethynylene Dendrimer: Quantum Dynamics with Tensor Network Method