We are a theoretical chemistry group working at the intersection of quantum dynamics, statistical mechanics, and computer science. We are interested in developing theoretical and computational methods for studying quantum dynamics in complex condensed-phase systems, such as liquid solutions, surfaces, biological macromolecules, and energy-conversion nanomaterials. A fundamental goal of our research is to obtain a molecular-level understanding of how electronic and vibrational excitation influence the mechanisms, outcomes, and spectroscopic signatures of dynamics in these complex molecular systems. Since electronic and vibrational relaxation usually has a quantum nature, it is highly desirable to have methods that accurately describe the relevant quantum dynamical effects, while still being computationally feasible for large-scale systems like classical methods do. The Sun group is focused on developing semiclassical and mixed quantum-classical methods from classical molecular dynamics (MD) techniques for understanding dynamics following molecular excitation with the help of statistical mechanics, quantum chemistry, machine learning, and Feynman’s path integral formalism. Having an insight into the many-body dynamics helps us learn the molecular lessons of ultrafast spectroscopies and gain a deeper understanding of charge and energy transfer dynamics in light-harvesting biomolecules and organic photovoltaic materials.
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