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Recent experimental and theoretical studies have revealed that the excitation energy transfer (EET) can exhibit coherent characteristics in various photosynthetic systems. Applying an allatom nonadiabatic simulation technique will be extremely advantageous for elucidating the details of the involved processes, as it can offer microscopic views on protein-chromophore interactions. Here, we present how a semiclassical approach based on the Poisson bracket mapping equation formalism can be applied to the EET dynamics in the Fenna-Matthews-Olson complex. We show that the chromophore coupling maintained by the protein scaffold is the key factor for governing the coherence. The electrostatic modulations by the protein and the related site energy dispersion have only a limited effect. The role of thermal fluctuations in the chromophore couplings is additionally inspected in view of EET pathway diversity.

Semiclassical approach for all-atom nonadabatic simulations of excitation energy transfer processes in photosynthetic complexes