122nd General Meeting of the KCS

Type Oral Presentation
Area Oral Presentation for Young Scholars in Physical Chemistry
Room No. Room 324A
Time THU 10:36-:
Code PHYS.O-9
Subject Effect of Underdamped Vibration on Energy Transfer: Direct Comparison between Two Different Partitioning Schemes
Authors Chang Woo Kim, Young Min Rhee*
Department of Chemistry, Korea Advanced Institute of Science and Technology, Korea
Abstract In this work, we studied excitation energy transfer (EET) in a model three-site Frenkel exciton Hamiltonian embedded in phonon environment. The reduced density matrix of the quantum subsystem was simulated by using a mixed-quantum classical dynamics method, which treats the environment as a collection of classical nuclei. We mainly focus on the effect of underdamped vibration, which is included either in the environment or in the quantum subsystem. For both cases, we observed that EET is boosted when the frequency of vibration mode matches the electronic energy gap. This demonstrates that intricate features of EET dynamics that have been frequently ascribed to arising with quantal vibrations, such as electronic-vibrational mixing, can be successfully reproduced by using physically equivalent but classically described bath modes. We will explain the origin of this quantum-classical correspondence based on the non-equilibrium relaxation in the electronic excited states. Finally, we will also discuss how the effect of bath modes on EET dynamics depends on their timescale of fluctuations.
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