Theoretical Chemical Physics

The Sun Research Group

We are a theoretical chemical physics group working at the exciting intersection of quantum dynamics, statistical mechanics, and computer science. Our research focuses on developing cutting-edge theoretical methods and powerful computational tools to simulate quantum dynamics in complex condensed-phase systems, including liquid solutions, surfaces, biological macromolecules, and energy-conversion nanomaterials. A fundamental goal of our work is to achieve a molecular-level understanding of how electronic and vibrational excitations drive the mechanisms, outcomes, and spectroscopic signatures of these complex systems. Because these relaxation processes are inherently quantum mechanical, we face the compelling challenge of building methods that accurately capture quantum effects while remaining computationally scalable for massive, disordered systems. To solve this, our group develops semiclassical and mixed quantum-classical approaches that bridge classical molecular dynamics with quantum chemistry, machine learning, and Feynman’s path integral formalism. By uncovering the secrets of many-body dynamics, our team decodes the molecular lessons hidden in ultrafast spectroscopy and illuminates the fundamental principles of charge and energy transfer in light-harvesting biomolecules and next-generation organic photovoltaics.