This paper will overview several applications of recently developed excited state molecular dynamics framework incorporating non-adiabatic quantum transitions studying ultrafast dynamics and exciton transport in several large molecular systems.  Our calculations rely on the use of the Collective Electronic Oscillator (CEO) package accounting for many-body effects and actual potential energy surfaces of the excited states combined with the Tully's fewest switches algorithm for surface hopping probing non-adiabatic processes.  Our analysis shows intricate details of photoinduced vibronic relaxation and identifies the conformational degrees of freedom leading to ultrafast dynamics and energy transfer. This theoretical modeling allows us to understand and to potentially manipulate excited state dynamics and energy transfer pathways in a number of organic molecular materials suitable for a variety of technological applications.

To hop or not to hop: Excited state dynamics and energy transfer in organic molecules

243rd National Meeting (2012)

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