We will present a fast, non-empirical and atomistic approach to bath models for electronic dynamics from first-principles calculations. The amount of atomistic dynamics required to produce a bath model is kept minimal by techniques from signal processing and reconstruction. We then show how these models can help us understand excitation dynamics and charge separation, aiming towards a description of the anomalously long-lived charge-separated states occurring within zeolite encapsulated chromophores.

Fast, atomistic bath models for electronic dynamics applied to charge separation in zeolites

246th National Meeting (2013)

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