Chen Li (李晨)

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

The Li Group is dedicated to fundamental research in electronic structure theory and the correlated dynamics of electrons and nuclei, including method development of density functional theory and wave functional theory. Through these investigations, we seek to advance the understanding of many-body problems involving both electron–electron and electron–nuclear correlations. By developing innovative theoretical methods and gaining deeper insights into underlying chemical physics, our objective is to ultimately elucidate key processes such as surface catalysis mechanisms and the evolution of photoexcited charge carriers in bulk materials. 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. Y. Li, C. Li*, Localized orbital scaling correction to linear-response time-dependent density functional theory, J. Chem. Theory Comput., 21, 11, 5514, 2025.
2. Y. Li, C. Li*, Exact constraint of density functional approximations at the semi-classical limit, J. Chem. Phys. 162, 174112, 2025.
3. Z. Yin, Y. Deng, X. Wang, C. Li*, Exact analytic solutions of Schrödinger equations with non-separable variables: case study of 1D quartic potential, J. Chem. Phys. 163, 084120, 2025.
4. Z. Wang, Y. Li, C. Li*, Exact factorization-based density functional theory beyond the Born-Oppenheimer approximation: case study of Shin-Metiu model, J. Chem. Phys., 162, 234104, 2025.
5. C. Li*, R. Requist, E. K. U. Gross, Beyond Born-Oppenheimer Time-Dependent Density Functional Theory, arXiv ID: 2511.09899.
6. W. Yao, Z. Yin, C. Li*, Formally exact and practically useful analytic solution of Harmonium, ACS Omega, 9, 46138, 2024.
7. Y. Li, Z. Wang, C. Li*, Understanding molecular geometric phase effects with exact effective force: case study of a model system, J. Phys.: Condens. Matter, 36, 465201, 2024.
8. Y. Li, C. Li*, Exact analytical form of diatomic molecular orbitals, ACS Omega, 7(26), 22594, 2022.
9. C. Li*, R. Requist, E. K. U. Gross, Energy, momentum and angular momentum transfer between electrons and nuclei, Phys. Rev. Lett. 128, 113001, 2022.
10. C. Li*, Exact analytical solution of the ground-state hydrogenic problem with soft Coulomb potential, J. Phys. Chem. A. 125, 5146, 2021.