Defense: Hanggai Nuomin- "Numerical Methods for Quantum Dynamics and their Applications in Chemistry"

Numerical Methods for Quantum Dynamics and their Applications in Chemistry

As chemistry moves further into the realm of ultrafast and complex molecular processes, understanding how quantum effects drive chemical reactions such as electron and energy transfer becomes increasingly important. In my dissertation, I develop and apply new computational methods that make it possible to simulate quantum dynamics in realistic chemical systems, including their interactions with complex environments. By advancing numerical tools such as tensor network algorithms, path integral (pathway) resummation, and quantum master equation, my work enables accurate modeling of quantum coherence, entanglement, and environmental influences in both small molecules and large assemblies. I demonstrate these methods through applications like simulating electron and energy transfer in multi-acceptor systems, which are important in materials science, catalysis, and biological systems. The results reveal how quantum effects and molecular structure can combine to enhance or control chemical processes. These computational advances bring theory and experiment closer together, providing chemists with new ways to predict, interpret, and design complex chemical systems.