Abstract:
Non-equilibrium transport of excitation energy in dense chromophore networks provides the critical initial step of light harvesting in biological photosynthetic systems and photovoltaic materials. The transport involves the complex interplay of delocalization of excitation between multiple chromophores and the redistribution of energy between electronic and vibrational states of these coupled molecules. In this seminar we first review the theoretical description of these processes, then show how the parameters needed to model them can be computed from MD and ab initio calculations. These first principles models will then be integrated into dissipative quantum dynamics simulations to understand how ultrafast non-linear spectroscopy experiments report on the excitation energy transport processes and pathways that control the light harvesting function of these chromophore networks. We explore how using shaped laser pulses can initiate different initial vibronic wave packets that evolve along different pathways through these systems.
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