We report energy transfer dynamics in a three-site Frenkel exciton model coupled to a dissipative bath including underdamped vibration modes. The energy transfer was simulated by using a mixed quantum-classical dynamics method, which allows us to easily modulate the shape of bath spectral density. We demonstrate that the energy transfer is facilitated by underdamped vibration modes resonant with exciton energy gap, and such detailed aspects of vibronic dynamics can be successfully reproduced by employing classical description of bath modes. By decomposing the total energy of the system into separate parts, we probe how the electronic energy flows into each component of the bath over time, and directly show that the underdamped vibration mode acts as an efficient dissipation channel. We also analyze how the overdamped and the underdamped parts of the bath interplay with each other toward affecting energy transfer dynamics through vibronic resonance. Finally, we conclude by discussing the implication of our findings on atomistically simulating energy transfer processes.

Studying the effect of underdamped vibration on excitation energy transfer dynamics by a mixed quantum-classical dynamics method

2019 Spring National Meeting

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