简    历

2021.04 –   北京科技大学，副教授

2017.02 – 2021.02 美国约翰霍普金斯大学，博士后

2014.07 – 2017.01 中国科学院化学研究所，博士后

2009.09 – 2014.07 北京大学，博士

2004.09 – 2008.06 中国农业大学，学士

科研业绩

国家自然科学基金面上项目：“酉耦合簇激发态理论的发展与应用”，2022.1—2025.12 项目负责人

获得奖励/专利

招生计划

每年一名硕士研究生

代表性论文著作

完整文章列表请见https://scholar.google.com/citations?user=Q9_i2-AAAAAJ&hl=en.

1.      Yu, Zhang, Junzi Liu*. Unitary Coupled-Cluster based Self-Consistent Electron Propagator Theory for Electron-detached and Electron-attached States: A Quadratic Unitary Coupled-Cluster Singles and Doubles Method and Benchmark Calculations. Arxiv:2512.07207.

2.      Huan Yu, Yu zhang, Junzi Liu*. Benchmark Calculations of Vertical Excitation Energies for Medium-Sized Molecules Using Unitary Coupled-Cluster-Based Polarization Propagator Theory. J. Phys. Chem. A 2025, 129(28), 6459-6469. https://doi.org/‌10.1021/‌‌‌‌acs.jpca.5c01293

3.      Junzi Liu*, Devin A. Matthews*, Lan Cheng*. Quadratic unitary coupled-cluster singles and doubles scheme: efficient implementation, benchmark study, and formulation of an extended version. J. Chem. Theory Comput 2022,18(4), 2281-2291. https://doi.org/‌10.1021/‌‌‌‌acs.jctc.1c01210

4.      Junzi Liu, Lan Cheng*. Unitary coupled-cluster based self-consistent polarization propagator theory: a quadratic unitary coupled-cluster singles and doubles scheme. J. Chem. Phys. 2021, 155(17), 174102. https://doi.org/10.1063/5.0062090

5.      Junzi Liu, Lan Cheng*. Relativistic coupled-cluster and equation-of-motion coupled-cluster methods. WIREs Comput Mol Sci. 2021, e1536. https://doi.org/10.1002/wcms.1536

6.      Junzi Liu, Xuechen Zheng, Ayush Asthana, Chaoqun Zhang, Lan Cheng*. Analytic evaluation of energy first derivatives for spin–orbit coupled-cluster singles and doubles augmented with noniterative triples method: General formulation and an implementation for first-order properties. J. Chem. Phys.  2021, 154 (6), 064110. https://doi.org/10.1063/5.0038779

7.      Junzi Liu, Devin Matthews, Sornia Coriani, Lan Cheng*. Benchmark calculations of K-edge ionization energies for first-row elements using scalar-relativistic core–valence-separated equation-of-motion coupled-cluster methods. J. Chem. Theory Comput 2019,15(3), 1642-1651. https://doi.org/10.1021/acs.jctc.8b01160

8.      Junzi Liu, Ayush Asthana, Lan Cheng*, Debashis Mukherjee. Unitary coupled-cluster based self-consistent polarization propagator theory: A third-order formulation and pilot applications. J. Chem. Phys. 2018, 148 (24), 244110. https://doi.org/10.1063/1.5030344

9.      Junzi Liu, Lan Cheng*. An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit coupling. J. Chem. Phys. 2018, 148 (14), 144108. https://doi.org/10.1063/1.5023750

Junzi Liu, Yue Shen, Ayush Asthana, Lan Cheng*. Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals. J. Chem. Phys. 2018, 148 (3), 034106. https://doi.org/10.1063/1.5009177

研究生培养情况

吴迪(2645668121@qq.com)          2025级硕士研究生在读

张宇(zy13733032147@163.com)  2024级硕士研究生在读

赵毅力(z782393229@163.com)     2023级硕士研究生在读

于欢 2024届硕士研究生 已毕业