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| Modelling of non-adiabatic dynamics in extended molecular systems and solids is a next frontier of atomistic electronic structure theory. The underlying numerical algorithms should operate only with a few quantities (that can be efficiently obtained from quantum chemistry), provide a controlled approximation (which can be systematically improved) and capture important phenomena such as branching (multiple products), detailed balance and evolution of electronic coherences. This talk will overview recently developed theoretical methodologies applicable for simulating large molecules underlying an efficient Non-Adiabatic Excited State Molecular Dynamics (NA-ESMD) framework incorporating non-adiabatic quantum transitions. Our calculations of several molecular systems show intricate details of photoinduced vibronic relaxation and identify the conformational degrees of freedom leading to ultrafast dynamics and energy transfer. This theoretical modeling allows us to understand and to potentially manipulate energy transfer pathways in molecular materials suitable for solar energy conversion. |
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