Quantum Decoherence in Light-induced Charge Transfer Phenomena – Q-DeLight

Quantum decoherence in excited-state dynamics is a topic that has attracted increasing interest in the last decade. After the first experimental observations of light-induced quantum coherent charge transfer in photosynthetic/photovoltaic complexes at ambient conditions, theoreticians have been stimulated to conduct their own "computer experiments". However, the unique combination of challenges has made such numerical studies highly controversial. What is needed is a theoretical and computational tool able to provide an atomistic description of the coupled motion of electrons and nuclei in molecules including excited-state effects and in the presence of an environment. The aim of Q-DeLight is to develop such an approach, combining numerical efficiency with an accurate account of quantum (de)coherence, a feature currently missing in state-of-the-art numerical approaches. Thus, Q-DeLight will enable the study of the role of decoherence in light-induced charge transfer phenomena.