Research Interests

Prof. Xiao Zheng

  • Theoretical chemical physics, including:

    • Development of density functional theory for nanoscopic systems;
    • Development of fundamental theory of quantum dissipative dynamic systems, and its numerical methods with various applications;
    • Large-scale quantum mechanical simulation of complex molecular systems;
    • First-principles method for open systems, and its application to nanoelectronics, photovoltaics, field-emission, and optical responses.

Prof. RuiXue Xu

  • Theoretical chemical physics, including:

    • Dynamics of complex molecular systems;
    • Fundamental theory and numerical methods for dynamics of complex systems;
    • Quantum statistics, quantum control, quantum information and computation, electron transfer and energy transfer processes, chemical reactions and nonlinear spectroscopy in condensed phases.

Prof. YiJing Yan

  • Theoretical chemical physics and quantum statistical dynamics, developing theories, models, and computational methods for a wide range of systems:

    • Quantum dissipation and many-particle dynamics;
    • Long-range charge transfer and quantum transport in complex molecular systems;
    • Quantum optics and optical spectroscopy;
    • Optimal control of molecular dynamics by light;
    • Chemical reaction dynamics in solutions;
    • Quantum information and Quantum measurement.

Current Research Pro...


    • Dynamics and mechanism of proton-coupled electron transfer systems, National Natural Science Foundation of China (2011-2013).
    • Quantum dynamic theory and simulation of the energy transfer process in photosynthetic systems, National Natural Science Foundation of China (2011-2014)