Prototyping Ultrafast Charge Separation by Means of Time-Dependent Density Functional Methods

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.