讲授课程

中级物理化学，化学测量与计算实验I，高等量子化学

研究兴趣

（1）高精度电子结构理论（张量网络态、相对论量子化学、激发态）

（2）量子化学算法和程序开发（并行计算、量子计算）

招聘信息

对量子化学、量子物理、高性能计算等方向感兴趣、有志于从事电子结构方法开发和应用的本科生、博士以及博士后（需掌握量子力学、线性代数等理论课程，熟悉linux、python等计算机相关内容，至少会C/C++/Fortran一门语言）

代表性论文

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

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

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

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

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

6. 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).

7. 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).

8. 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).

9. 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).

10. 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).

11. M. J. O’Rourke, Z. Li, and G. K.-L. Chan*, “Efficient representation of long-range interactions in projected entangled-pair operators”, Phys. Rev. B 98, 205127 (2018).

12. G. Guo, Z. Li, and G. K.-L. Chan*, “An efficient stochastic algorithm for the perturbative density matrix renormalization group”, J. Chem. Phys. 148, 221104 (2018).

13. S. Guo, Z. Li, and G. K.-L. Chan*, “A perturbative density matrix renormalization group algorithm for large active spaces”, J. Chem. Theory Comput. 14, 4063 (2018).

14. Z. Li* and G. K.-L. Chan*, “Spin-projected matrix product states: versatile tool for strongly correlated systems”, J. Chem. Theory Comput. 13, 2681 (2017).