Electronic Structure Theory; Functional Theory; Computational Chemistry

2020.1-present College of Chemistry, Nankai University, Professor (tenure-track)

2016.3-2019.12 Duke University, Postdoctoral Associate

2015.7-2016.2 Fudan University, Research Assistant

2012.9-2015.6 Fudan University, Ph.D.

2009.9-2012.6 Xiamen University, M.S.

2005.9-2009.6 Xiamen University, B.S.

Postdoc positions are available throughout the year.

Su group focuses on the development of functional theories for electronic structure, including Kohn-Sham density functional theory (KS-DFT), reduced density matrix functional theory (RDMFT), and the Hierarchically Correlated Orbital Functional Theory (HCOFT) proposed by his group. His work spans theoretical formulation, algorithmic innovation, and functional design, aiming to advance the accuracy and efficiency of first-principles electronic-structure methods.

Selected Publications:

1.Ting Zhang, Neil Qiang Su*. Derivation of Hierarchically Correlated Orbital Functional Theory: The Role of Hypercomplex Orbitals. Phys. Rev. A 111 (4), 042803 (2025);

2.Xiang Li, Wenna Ai, Neil Qiang Su*. A Benchmark Database for Spin-Flip Gap Calculations in Single- and Multireference Systems Using ΔDFT and Beyond. J. Chem. Theory Comput. 21 (21), 10971-10987 (2025);

3.Neil Qiang Su*. Rigorous Formalization of Orbital Functionals. Phys. Rev. Lett. 133, 206402 (2024);

4.Zhengxuan Yin, Lixin Xiong, Neil Qiang Su*. Beyond Catalysts: Exploring Discharge Product Growth and Intrinsic Overpotential in Lithium-Oxygen Batteries. J. Chem. Theory Comput. 20 (18), 8229-8236 (2024);

5.Yi-Fan Yao, Neil Qiang Su*. Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations. J. Phys. Chem. A 128 (36), 7669-7679 (2024);

6.Ting Zhang, Neil Qiang Su*. Progress toward A Formal Functional Theory of Strongly Correlated Systems. Phys. Rev. A 108 (5), 052801 (2023);

7.Wenna Ai, Wei-Hai Fang, Neil Qiang Su*. Functional-Based Description of Electronic Dynamic and Strong Correlation: Old Issues and New Insights. J. Phys. Chem. Lett. 13 (7), 1744-1751 (2022);

8.Yi-Fan Yao, Wei-Hai Fang, Neil Qiang Su*. Handling Ensemble N-Representability Constraint in Explicit-by-Implicit Manner. J. Phys. Chem. Lett.  12 (29), 6788-6793 (2021);

9.Wenna Ai, Wei-Hai Fang, Neil Qiang Su*. The Role of Range-Separated Correlation in Long-Range Corrected Hybrid Functionals. J. Phys. Chem. Lett. 12 (4), 1207-1213 (2021);

10.Neil Qiang Su*. Unity of Kohn-Sham Density-Functional Theory and Reduced-Density-Matrix-Functional Theory. Phys. Rev. A 104 (5), 052809 (2021).