Education/Work Experience

• 2020.09 - Present Assistant Professor, College of Chemistry and Molecular Engineering, Peking University, China
• 2019.10 – 2020.08 Postdoc Fellow, Fritz Haber Center for Molecular Dynamics, Hebrew University of Jerusalem, Israel
• 2017.04 – 2019.08 Postdoc Fellow, Max Planck Institute of Microstructure Physics, Germany
• 2016.12 – 2017.03 Postdoc Fellow, Duke University, USA
• 2011.08 – 2016.12 Ph.D. in Theoretical Chemistry, Duke University, USA
• 2007.09 – 2011.07 B.S. in Chemistry and in Math (double major), Peking University, China

Research Interests

Li Group is engaged in developing density functional theory methods, aiming at predicting chemical reactions with a high precision, describing reaction mechanisms, and predicting properties of small molecules, big molecules and solid state materials. With our theory, we hope to explain, predict and ultimately guide the experiment. Regarding applications, our present focuses are: reaction mechanisms of catalytic processes, and chemical evolution processes after photo-excitation. Our research projects include:

1. Starting from the LOSC functional, improving the functional approximation for correcting molecular dissociation problems near the equilibrium.
2. Extending the LOSC functional form from finite to extended systems, in order to predict material properties of solid states.
3. Developing beyond Born-Oppenheimer time-dependent density functional methods and explicitly bringing the nuclear motion into the framework of density functional theory, for simulating nonadiabatic chemical reactions, such as chemical evolution processes after photo-excitation.
4. Solving exactly dissociation problems of diatomic molecules, and bringing new insight into the design of novel density functionals.

Selected Publications

1. C. Li, X. Zheng, N. Su, W. Yang, Localized Orbital Scaling Correction for Systematic Elimination of Delocalization Error in Density Functional Approximations, National Science Review, 5, 203, 2018.
2. N. Su, C. Li, W. Yang, Describing strong correlation with fractional-spin correction in density functional theory, Proc. Natl. Acad. Sci. 115, 9678, 2018.
3. C. Li, R. Requist, E. K. U. Gross, Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF, J. Chem. Phys., 148, 084110, 2018.
4. C. Li, W. Yang, On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals, J. Chem. Phys., 146 (7), 074107, 2017.
5. C. Li, J. Lu, W. Yang, On extending Kohn-Sham density functionals to systems with fractional number of electrons, J. Chem. Phys., 146 (21), 214109, 2017.
6. C. Li, X. Zheng, A. J. Cohen, P. Mori−Sánchez, W. Yang, Local Scaling Correction for Reducing Delocalization Error in Density Functional Approximations, Phys. Rev. Lett., 114, 053001, 2015.
7. C. Li, J. Lu, W. Yang, Gentlest Ascent Dynamics for Calculating First Excited State and Exploring Energy Landscape of Kohn-Sham Density Functionals, J. Chem. Phys., 143(22), 224110, 2015.
8. C. Li, R. Requist, E. K. U. Gross, Energy, momentum and angular momentum transfer between electrons and nuclei, submitted to PRL, arXiv:1908.04077.