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Research Interests

Our research deals with quantum and semiclassical theories of chemical dynamics and thermodynamics for "real" molecular systems. Development of such theories/methods would lead to prediction of dynamic, spectroscopic, and thermodynamic properties where nuclear quantum effects (including zero point energy, tunneling, and coherence effects) become important at low temperatures and/or in realistic systems that contain light atoms such as hydrogen, helium, and even lithium. Typical examples include vibrational dynamics, ground-/excited-electronic-state proton transfer reactions, hydrogen bonding effects, H/D/T isotopic substitution, separation, and fractionation, and many other phenomena (of importance of nuclear quantum effects) in chemical, biological, and materials systems. In addition to infrared (IR) and Raman spectroscopy, elastic and inelastic neutron scattering, high-resolution scanning tunneling microscopy, and other experimental methods, developing theories and computational tools to understand these phenomena or experimental results at the atomistic level presents challenging frontiers in modern physical chemistry.

We are focused on developing new methods and models, and also on applying them to "real" molecular 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

Created: Apr 09, 2018 | 15:33