Excited state charge separation is often accompanied by significantstructural reorganization.  In order to accurately simulate the chargetransfer process the dynamics of the electrons as well as nuclei must beconsidered.  We investigate the interplay between the changes ingeometry and the charge transfer in a prototypical chromophore usingtime-dependent density functional theory Ehrenfest dynamics.

Excited state charge transfer dynamics using TDDFT Ehrenfest dynamics

243rd National Meeting (2012)

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