Abstract
We discuss applications of time-dependent density functional theory (TDDFT) to simulate ultrafast charge separation in organic photovoltaic materials. We first outline both the targeted physics and the employed computational methods with particular regard to the real-time propagation framework. Then, we review some recent successful case studies in which TDDFT-based simulations have helped identify prototypical systems useful both for the basic understanding of the charge separation phenomena and for the systematic improvement of photovoltaic device performances.
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Acknowledgements
The authors acknowledge financial support from FP7-NMP-2011-SMALL-5 “CRONOS” (grant No. 280879-2) and FP7-MC-IIF “MODENADYNA” (grant No. 623413). The authors also thank Dr. Asako Okafuji and Dr. Tim Gould for insightful comments on a preliminary version of this chapter.
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Rozzi, C.A., Pittalis, S. (2018). Prototyping Ultrafast Charge Separation by Means of Time-Dependent Density Functional Methods. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-50257-1_25-1
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