Electronic couplings are crucial in determining the exciton dynamics and associated energy transfer in artificial and natural chromophores participating in photosynthesis. For a series of photosynthetic proteins (e.g. peridinin-chlorophyll-protein) the electronic couplings are predicted based on semi-empirical Hamiltonian computed on-the-fly using a ground-state geometry of the protein. The energies of the excited states of photosynthetic chromophores are computed using the time-dependent density functional theory coupled with the Förster and explicit models using the density matrices. Delocalization of the electronic excitations, spatial orientation and distance-depended factors contributing to the couplings are considered.

Electronic couplings in complex molecular systems: A computational implementation

251st National Meeting (2016)

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