SHUAI, Zhigang

X.Q. Deng Presidential Chair Professor

Education Background

Postdoc: University of Mons, Belgium

Ph. D.: Fudan University, Shanghai

M. Sc.: Jinan University, Guangzhou

B. Sc.: Sun Yat-sen University, Guangzhou

Research Field
Theoretical and computational chemistry, theoretical condensed matter physics, computational materials science
Academic Area
Physics, Chemistry, Materials
Personal Website

Zhigang Shuai received B.Sc. in 1983 from Sun Yat-sen University majoring in physics, M. Sc. from Jinan University in Guangzhou and PhD in theoretical physics in 1989 from Fudan University in Shanghai. Then, he went to Belgium as a postdoc in the Laboratory of Jean-Luc Brédas in University of Mons. He was granted the Outstanding Young Investigator’s Fund from the National Natural Science Foundation of China in 2004. He has developed the quantum chemistry density matrix renormalization group (DMRG) algorithm and its time-dependent formalism for the electronic structure and quantum dynamics. He has developed computational methods to modelling and understanding the light-emitting, carrier transport, and energy conversion processes for organic and polymeric materials. The computational package MOMAP developed by his research group has been successfully commercialized.

He was the recipient of the Chinese Chemical Society – AkzoNobel Chemical Science Award (2012), the French Chemical Society Prix Franco-Chinois (2018), and the First-Class Award of Beijing Municipal Natural Science Prize (2020).

He has been elected to the International Academy of Quantum Molecular Science in 2008 and became the vice president in 2018. He was elected as Fellow of the Royal Society of Chemistry in 2009, foreign member of the Academia Europaea in 2011 and the Royal Academy of Belgium in 2013, and the scientific board member of the World Association of Theoretical and Computational Chemists (WATOC) in 2017. He is also an Honorary Member of the Physical Society of Uzbekistan and a Fellow of the Chinese Chemical Society. He was elected to the Executive Committee of the International Union of Pure and Applied Chemistry (IUPAC) for the term of 2022-2025. He has been elected to the Standing Council Committee of the Chinese Chemical Society since 2010 and served as Vice President since 2019.  

He is the Associate Editor for Acta Chimica Sinica and the Deputy Editor for “Research – a Science Partner Journal”. He is a member of editorial board for National Science Review, Synthetic Metals, Science China Chemistry and a member of (international) advisory board of The Journal of Physical Chemistry A/B/C, ChemPhysChem, Chem Phys Lett, Nanoscale, Chem Asian J. etc.

Academic Publications


  1. “Density Matrix Renormalization Group (DMRG) Based Approaches in Computational Chemistry”, Haibo Ma, Ulrich Schollwöch, Zhigang Shuai, Elsevier (Amsterdam), 2022.  
  2. “Theory and Computational Studies of Organic OptoElectronic Materials”, Ed. Zhigang Shuai, Science China Press (Beijing), 2020.
  3. “Theory, Computation and Modeling of Nanostructures and Properties”, Eds. By Zhigang Shuai and Ke Xia, Science China Press (Beijing), 2012.
  4. “Theory of Charge Transport in Organic Carbon Electronic Materials”, Zhigang Shuai, Linjun Wang, Chenchen Song, Springer (Heidelberg), 2012.
  5. “Principle and Application of Theoretical Chemistry”, Eds. Zhigang Shuai and Jiushu Shao, Science China Press (Beijing), 2008. 


List of Publications (H-index 85) in Researcher ID: H-5576-2011