Abstract

The study of photoexcitations in molecular aggregates faces the twofold problem of the increased computational cost associated with excited states and the complexity of the interactions among the constituent monomers. A mechanistic investigation of these processes requires the analysis of the intermolecular interactions, the effect of the environment, and 3D arrangements or crystal packing on the excited states. A considerable number of techniques have been tailored to navigate these obstacles; however, they are usually restricted to in-house codes and thus require a disproportionate effort to adopt by researchers approaching the field. In this talk, I will describe some techniques implemented in our group to investigate excited state processes in molecular crystals, considering electrostatic embedding approaches and their use for studying nonadiabatic dynamics. I will showcase a recent application for studying singlet fission in the pentacene crystal.