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Prof. Guanhua Chen

BSc (Fudan)

PhD (Caltech)

Head of the Department of Chemistry

Professor, Department of Chemistry

Courtesy Professor, Department of Physics

The University of Hong Kong


Theme of Computational Physics and Numerical Methods

Past Workshops/Conferences:

  • Advances in Theoretical and Computational Chemistry (ATCC)
  • International Workshop on Theoretical and Computational Chemistry of Complex Systems (IWTCCCS)
    in conjunction with 3rd Chinese Theoretical and Computational Chemistry Conference (CTCCC-3)
  • Research interests: Theoretical and Computational Chemistry

    Honorary Positions: Guest Professor, University of Science and Technology of China
    Adjunct Professor, Zhongshan University;
    Guest Professor, Dalian Institute of Chemical Physics;
    Guest Professor, Northeast Normal University.
    Prizes and Awards: HKU Outstanding Young Researcher Award (2001-02)
    International Genetically Engineered Machine Competition, Bronze Award (2008)
    National Natural Science Award (First Class), Education Ministry of China (2008)
    Editorial Board Membership: Journal of Computational and Theoretical Nanoscience
    Molecular Simulation

    My research group's interests including developing the state-of-the-art linear-scaling quantum mechanical methods for very large molecular systems and investigating dynamics of complex systems including nanomaterials, nano- devices, polymer aggregates and biological macromolecules.

    1. O(N) First-Principles Methods for Complex Systems

      Localized-density-matrix (LDM) method is developed to calculated electronic dynamics of very large molecular systems containing up to tens of thousand atoms. It has been implemented at semiempirical and first-principle levels. Electronic structures of namostructures and proteins are under investigation. Inclusion of nuclei is expected to yield important information of these systems.

    2. First Principles Methods for Open Systems and Application to Emerging Nanoelectronics

      Traditionally Quantum Chemistry deals the closed systems where energy and number of particles are fixed. With the development of materials science, nanotechnology and quantum computing, the needs for the accurate calculations of open systems are increasingly acute. A first-principle method has been developed to simulate the electronic dynamics of open systems. It follows the time evolution of reduced single electron density matrix, and has been employed to simulate the transient currents through molecular and nano-devices.

    3. Computational Chemistry Approach to System biology

      We are developing multi-scale methods to simulate the transcription, translation, protein-protein interaction and cell motility, currently we focus on E. Coli Bacteria, and are developing a set of simulating and modeling techniques (ranging from atomistic simulation to statistical modeling) to understand and predict the spatial and temporal patterns of programmed E. Coli bacteria.

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