Welcome to the homepage of G.H. Chen Group

Prof. GuanHua Chen
B.Sc. (Fudan, 86), Ph.D. (Caltech, 92)

Professor, Department of Chemistry
Honorary Professor, Department of Physics
The University of Hong Kong

Co-Convenor, Strategic Research Theme on Computation and Information, The University of Hong Kong
Principal Coordinator, Area of Excellence on Theory, Simulation and Modelling of Emerging Electronics

Email: ghc@everest.hku.hk

Academic Positions

  • Head, Department of Chemistry, HKU, 05/2010-05/2016
  • Honorary Professor, Department of Physics, HKU, 09/2014-Present
  • Professor, Department of Chemistry, HKU, 09/2006-Present
  • Associate Professor, Dept. of Chemistry, HKU, 12/1999-08/2006
  • Assistant Professor, Dept. of Chemistry, HKU, 07/1996-11/1999
  • Postdoctoral Fellow, Dept. of Chemistry, Univ. of Rochester, 07/1993-02/1996
  • Postdoctoral Fellow, Caltech, 06/1992-06/1993

Research synopsis

My group focuses on developing first-principles quantum mechanical methods to model the real materials and devices. For this, we develop first-principles methods for open quantum system (OQS), and employ machine learning to improve the accuracy of first-principles quantum mechanical methods so that quantitatively precise prediction of material properties is possible.


  • Fellow of American Physical Society (2014-)
  • Fellow of Royal Society of Chemistry (2011-)
  • Outstanding Young Scholar Award, NSFC (2009-2010)
  • National Natural Science Award (First Class), Education Ministry of China (2008)
  • Outstanding Young Researcher Award 2001-2002, The University of Hong Kong
  • Co-1st place in China-US Physics Examination and Application (CUSPEA) program (1985)

Professional Services

  • Vice-President, Hong Kong Institution of Science (2013-2015)
  • Board member for Journal of Physical Chemistry and Journal of Physical Chemistry Letters

Postgraduate Supervision

    • Ph.D. candidates under supervision: 7
    • Ph.D. awarded under my supervision: 22
    • M.Phil. awarded under my supervision:   2

Representative Publication

  1. "Toward the exact exchange-correlation potential: a three-dimensional convolutional neural network construct", Y. Zhou, J. Wu, S.G. Chen, and G.H. Chen, J. Phys. Chem. Lett. 10, 7264-7269 (2019)
  2. "Coherent Real-Space Charge Transport Across a Donor–Acceptor Interface Mediated by Vibronic Couplings", Z. Xu, Y. Zhou, L. Groß, A. De Sio, C.Y. Yam, C. Lienau, T. Frauenheim and G.H. Chen, Nano Lett. 19, 8630-8637 (2019)
  3. "STM Imaging of Electron Migration in Real Space and Time: A Simulation Study", Y.H. Kwok, G.H. Chen, and S. Mukamel, Nano Lett. 19, 7006-7012 (2019)
  4. "Stark control of electrons along nanojunctions", L. Chen, Y. Zhang, G.H. Chen and I. Franco, Nat. Comm. 9, 2070 (2018)
  5. "Time-Dependent Density Functional Theory for Open Systems and Its Applications", S.G. Chen, Y.H. Kwok, and G.H. Chen, Acc. Chem. Res. 51, 385-393 (2018)
  6. "Can Molecular Quantum Interference Effect Transistors Survive Vibration?", S.G. Chen, W.J. Zhou, Q. Zhang, Y.H. Kwok, G.H. Chen, and M.A. Ratner, J. Phys. Chem. Lett. 8, 5166–5170 (2017).
  7. "A multiscale quantum mechanics/electromagnetics method for device simulations", C.Y. Yam, L.Y. Meng, Y. Zhang and G.H. Chen, Chem. Soc. Rev. 44, 1763 (2015).
  8. "Interference and Molecular Transport—A Dynamical View: Time-Dependent Analysis of Disubstituted Benzenes", S.G. Chen, Y. Zhang, S.K. Koo, H. Tian, C.Y. Yam, G.H. Chen, and M.A. Ratner, J. Phys. Chem. Lett. 5, 2748–2752 (2014).
  9. "Quantum-Mechanical Prediction of Nanoscale Photovoltaics", Y. Zhang, L.Y. Meng, C.Y. Yam and G.H. Chen, J. Phys. Chem. Lett. 5, 272 (2014).
  10. "Linear-Scaling Quantum Mechanical Methods for Excited States", C.Y. Yam, Q. Zhang, F. Wang and G.H. Chen, Chem. Soc. Rev. 41, 3821 (2012).
  11. "Time-dependent density-functional theory for open systems", X. Zheng, F. Wang, C.Y. Yam, M. Yan and G.H. Chen, Phys. Rev. B 75, 195122 (2007).
  12. "Quantum mechanical investigation of field emission mechanism of a micrometer-long single-walled carbon nanotube", X. Zheng, G.H. Chen, Z.B. Li, S.Z. Deng and N.S. Xu, Phys. Rev. Lett. 92, 106803 (2004).
  13. "Energy dissipation mechanisms in carbon nanotube oscillators", Y. Zhao, C.C. Ma, G.H. Chen and Q. Jiang, Phys. Rev. Lett. 91, 175504 (2003).
  14. "Electronic Structures and Optical Properties of Open and Capped Carbon Nanotubes", W.Z. Liang, X.J. Wang, S. Yokojima and G.H. Chen, J. Am. Chem. Soc. 122, 11129 (2000).
  15. "The magnon pairing mechanism of Superconductivity in Cuprate Ceramics", G.H. Chen and William A. Goddard III, Science 239, 899 (1988).