Research

Our research deals with quantum and semiclassical theories of chemical dynamics and thermodynamics for "real" molecular systems. We are focused on developing new methods and models, and also on applying them to chemical, biological, and materials systems. Current primary interests are

1. Quantum/Classical Statistical Mechanics

   1. Efficient thermostats for molecular dynamics and path integral molecular dynamics

   2. Path integral molecular dynamics for multi-electronic-state systems

2. Quantum Dynamics and Spectroscopy for Complex/Large Systems

   1. Path integral Liouville dynamics

   2. Semiclassical dynamics

   3. Phase space formulations of quantum dynamics

   4. Trajectory-based multi-electronic-state quantum dynamics

3. Machine Learning for Quantum Dynamics and Statistical Mechanics

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Theories and Methodologies

Applications