Molecular Aggregates: Electronic, Vibrational and Vibronic Excitations, Their Dynamics and Spectroscopy
Electronic excitations in molecular aggregates demonstrate a wide variety of dynamic processes such as excitation delocalization, mixing with localized molecular vibrations, damping, decoherence and activation by the environment fluctuations as well as self-trapping. The complete quantum description is not possible to apply to study and simulate these processes due to infinite dimensionality of the problem with finite computing resources. Several approximate methods will be introduced and applied to isolate several important processes and to characterize them. The simulations show several regimes of excitonic polaron formation and the stochastic exciton transfer times. The microscopic dynamics is experimentally observed using the time-resolved third order electronic spectroscopy. Performing simulations on a model systems we relate the spectroscopic observables (spectral line shapes, oscillatory dynamics of specific peaks) with the exciton/vibrational mixing strength and reveal electronic, vibrational and vibronic phenomena in simulated spectra.
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