讲授课程

中级物理化学，化学测量与计算实验I

研究兴趣

（1）电子结构理论方法（多参考态、人工智能、量子计算化学交叉）

（2）量子化学算法和程序软件开发

招聘信息

对理论与计算化学方法、程序和应用等方向有浓厚兴趣的本科生、博士以及博士后欢迎邮件咨询

代表性论文

1. X. Xiao, H. Zhao, J. Ren, W-.H. Fang, and Z. Li*, Physics-constrained hardware-efficient ansatz on quantum computers that is universal, systematically improvable, and size-consistent, J. Chem. Theory Comput. 20, 1912 (2024)

2. C. Xiang, W Jia, W-.H. Fang, Z. Li*, Distributed Multi-GPU Ab Initio Density Matrix Renormalization Group Algorithm with Applications to the P-Cluster of Nitrogenase, J. Chem. Theory Comput. 20, 775 (2023)

3. Z. Li*, Time-reversal symmetry adaptation in relativistic density matrix renormalization group algorithm, J. Chem. Phys. 158, 044119 (2023)

4. Kaixuan Huang, et al. Variational Quantum Computation of Molecular Linear Response Properties on a Superconducting Quantum Processor, J. Phys. Chem. Lett. 13, 9114 (2022)

5. Z. Li*, Expressiblity of comb tensor network states (CTNS) for the P-cluster and the FeMo-cofactor of nitrogenase, Electronic Structure 3, 014001 (2021)

6. X. Cai, W.-H. Fang, H. Fan, and Z. Li*, Quantum computation of molecular response properties, Phys. Rev. Res. 2, 033324 (2020)

7. Z. Li*, “Stochastic many-body perturbation theory for electron correlation”, J. Chem. Phys. 151, 244144 (2019)

8. C. He, Z. Li*, Y. Lei, W. Zou, and B. Suo*, “Unraveling the emission mechanism of radical-based organic light-emitting diodes”, J. Phys. Chem. Lett., 10, 574 (2019)

9. D. Cho*, J. R. Rouxel, S. Mukamel*, G. K.-L. Chan*, and Z. Li*, “Stimulated X-ray Raman and Absorption Spectroscopy of Iron–Sulfur Dimers”, J. Phys. Chem. Lett. 10, 6664 (2019)

10. Z. Li*, S. Guo, Q. Sun, and G. K.-L. Chan*, “Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations”, Nat. Chem. 11, 1026 (2019)

11. Z. Li*, M. J. O’Rourke, and G. K.-L. Chan*, “Generalization of the exponential basis for tensor network representations of long-range interactions in two and three dimensions”, Phys. Rev. B 100, 155121 (2019)

12. Z. Li, J. Li, N. S. Dattani, C. J. Umrigar, and G. K.-L. Chan*, “The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations”, J. Chem. Phys. 150, 024302 (2019)