Excitons facilitate the transport and interconversion of electronic excitation energy in many molecular systems. The dynamics of excitons in disordered condensed-phase molecular systems depend significantly on how molecules are arranged within the system. However, modeling this dependence presents a significant theoretical challenge. In this talk, I will present my group's efforts in developing methods for simulating the dynamics of excitons in disordered molecular systems. I will describe how we incorporate information from molecular dynamics simulation into coarse-grained exciton models and what we can learn by doing so. I will then discuss how we can extend our approaches to designing multi-chromophoric systems capable of performing elementary quantum computations upon photo-excitation and discuss some of the challenges associated with realizing these systems in the lab.
