Our research focuses on developing and applying advanced theoretical and numerical methods to investigate quantum dynamics in condensed-phase systems. We aim to bridge methodological development and practical applications, with particular emphasis on accurate simulations of open quantum systems and nonequilibrium quantum dynamics.

 

(1)  Developing quantum and semiclassical methods

• Non-perturbative and non-Markovian quantum dynamics methods, including HEOM and TEMPO.

• Methodological developments of HEOM, such as improving numerical stability, computational efficiency, and scalability.

• Semiclassical methods for quantum dynamics in condensed-phase molecular systems.

(2) Excited-state dynamics and theoretical spectroscopy

• Quantum dynamics of excited electronic and vibrational states in condensed-phase systems.

• Theoretical simulation of linear and nonlinear spectroscopies, including absorption, transient, two-dimensional electronic, infrared, and Raman spectroscopies.

• Excitation energy transfer, relaxation, coherence, and vibronic dynamics in molecular systems.

• Spectroscopy and quantum dynamics of molecular polaritons and plexcitons in strongly coupled light–matter systems.

(3) Nonadiabatic dynamics and charge transfer processes

• Electron transfer and charge transport in molecular and condensed-phase systems.

• Charge transport and nonequilibrium dynamics in organic molecular crystals.

• Molecule–metal surface scattering, nonadiabatic energy dissipation, and surface chemical dynamics.

(4) Quantum information and quantum computing

• Open quantum system dynamics and decoherence in qubits and quantum devices.

• Environmental noise, quantum dissipation, and error mechanisms in quantum information processing.

• Efficient theoretical methods for simulating quantum circuits and many-qubit dynamics.