Predictive Quantum Chemistry for Excited States and Strong Correlation in Open-Shell Systems
We develop new electronic-structure theories and computational tools for open-shell molecules in which strong correlation, excited states, spin, and nuclear motion must be treated together. Our goal is to connect rigorous many-body theory with quantitative predictions for spectroscopy, dynamics, and chemical reactivity.
Explore our research Meet the group Join us
Research programs
Spin-adapted time-dependent density functional theory
X-TDDFT and XSF-TDA for spin-pure excited states, analytic gradients, nonadiabatic couplings, spin–orbit couplings, and excited-state dynamics of realistic open-shell molecules.
Interacting-reference many-body perturbation theory
Generalized multireference perturbation (including MR-RPA, MR-GW, and Bethe–Salpeter approaches) for systematic dynamical correlation and quantitative excitation energies.
Low-complexity correlated wavefunction methods
Classical many-body wavefunction methods (including tensor networks and neural-network quantum states) and chemically informed quantum algorithms for simulating chemical processes involving large active spaces and many coupled open shells.
Where theory meets chemistry
Applications of methods developed across the three programs to spin-dependent photophysics and spectroscopy, and to spin-dependent reactivity in biological and materials systems.
Google Scholar Open-source software
About Zhendong Li
Zhendong Li received B.S. degrees in Chemistry and Mathematics from Peking University in 2009 and a Ph.D. in Quantum Chemistry in 2014 under the supervision of Prof. Wenjian Liu. He conducted postdoctoral research with Prof. Garnet K.-L. Chan at Princeton University and Caltech, developing tensor-network methods for strong correlation and applying them to challenging metalloenzymes. He joined the College of Chemistry at Beijing Normal University as a professor in 2019.
Join us
We welcome students and postdoctoral researchers with backgrounds in physical chemistry, computational physics, applied mathematics, computer science, or scientific computing. Current projects range from fundamental many-body theory to software development and applications in photophysics, catalysis, and molecular quantum science.