I work on numerical algorithms for electronic structure calculations. I design and implement efficient solvers for the many-body Schrödinger equation. I am the long-term maintainer of the CDFCI software package.
My research interests include coordinate descent methods, large-scale eigenvalue problems, nonlinear multilevel methods and preconditioning, and tensor-based numerical methods for strongly correlated and open quantum systems.
I am currently looking for a postdoc or faculty position where I can keep doing what I love: numerical analysis and scientific computing.
Feel free to email me with any research-related questions.
Education and Experience
- Ph.D. in Computational Mathematics, Fudan University, Shanghai, China
- Sep 2021 – present
- Advisors: Prof. Weiguo Gao, Prof. Yingzhou Li
- Thesis: Multi-Coordinate Descent Framework for Full Configuration Interaction Eigenvalue Problems: Theory, Algorithms, and Software (defended June 3, 2026)
- Visiting Researcher, HPNALGS Group, EPFL, Lausanne, Switzerland
- Nov 2023 – Oct 2024
- Host: Prof. Laura Grigori
- B.Sc. in Data Science, Fudan University, Shanghai, China
- Sep 2016 - Jun 2021
- 2016 - 2017: Department of Chemistry
- 2018 - 2021: School of Data Science
- Advisor: Prof. Weiguo Zheng
Research
Preprints
- Yuejia Zhang. Structure-Preserving Full Approximation Scheme for Real-Space Hartree-Fock Equations. (2026). [preprint]
Publications
- Yuejia Zhang, Zhe Wang, Jianfeng Lu, Yingzhou Li. CDFCI: High-Performance Parallel Software for Quantum Many-Body Eigenvalue Problems. To appear in ACM Transactions on Mathematical Software (2026). [preprint]
- Yuejia Zhang, Weiguo Gao, Yingzhou Li. Parallel Multi-Coordinate Descent Methods for Full Configuration Interaction. Journal of Chemical Theory and Computation, 21(5), 2325–2337 (2025). [preprint][doi]
- Yuejia Zhang, Weiguo Zheng, Zhijie Zhang, Peng Peng, Xuecang Zhang. Hybrid Subgraph Matching Framework Powered by Sketch Tree for Distributed Systems. Proceedings of the 38th IEEE International Conference on Data Engineering (ICDE 2022) (2022). [conference paper]
Software
- CDFCI: CDFCI (Coordinate Descent Full Configuration Interaction) is a C++17/OpenMP package for computing ground and low-lying excited states in quantum chemistry. It uses coordinate descent and adaptive compression to work with sparse wavefunctions, making problems with very large configuration spaces more manageable. The package brings together mCDFCI for parallel ground-state calculations, xCDFCI for excited states, and optorbFCI for orbital optimization under a unified interface. Python bindings make it accessible from existing quantum chemistry workflows. [code]
Talks
- CDFCI and Beyond: Tackling Large-Scale Eigenvalue Problems in Many-Body Quantum Mechanics with Coordinate Descent Methods
[slides]
- Mar 9, 2026 — Computational Methods in Systems and Control Theory Seminar, Max Planck Institute for Dynamics of Complex Technical Systems, Magdeburg, Germany
- Mar 12, 2026 — Invited talk, Technical University of Munich, Munich, Germany
- Sep 13, 2026 — Shanghai SIAM 2026, Shanghai, China
- CDFCI: High-Performance Parallel Software for Eigenvalue Problems in the Many-Body Schrödinger Equation
[slides]
- Mar 5, 2026 — SIAM Conference on Parallel Processing for Scientific Computing (PP26), Berlin, Germany
- Mar 18, 2026 — GAMM Annual Meeting 2026, S26: Modelling, Analysis and Simulation of Molecular Systems, Stuttgart, Germany
- Parallel Coordinate Descent Methods for Full Configuration Interaction
[slides][poster]
- Mar 19, 2024 — GAMM Annual Meeting 2024, S26: Modelling, Analysis and Simulation of Molecular Systems, Magdeburg, Germany
- May 15, 2024 — SIAM Conference on Applied Linear Algebra (LA24), Paris, France
- Nov 19, 2024 — Invited talk, Beijing Normal University, Beijing, China
- Nov 20, 2024 — PKU Applied Math Lunch Seminar, Beijing, China
- Dec 25, 2024 — Workshop on Scientific Computing and Machine Learning, Tianyuan Center, Kunming, China
- May 22, 2025 — Invited talk, Tongji University, Shanghai, China
- Jun 2, 2025 — NUS–Fudan–ZJU PhD Meeting, Singapore
- Jul 20, 2025 — Poster presentation, Fudan Summer School on Scientific Computing, Shanghai, China
- Density Matrix Renormalization Group in Quantum Chemistry [event]
Awards
- SIAM PP26 Student Travel Award, 2026
- SIAM LA24 Student Travel Award, 2024
- Outstanding Teaching Assistant, Fudan University, 2022
Teaching
- Teaching Assistant, MATH20007.01, Numerical Algorithms with Case Studies I — Fall 2025
- Teaching Assistant, DATA130002h, Numerical Algorithms with Case Studies I — Fall 2023
- Teaching Assistant, MATH130165h, Numerical Linear Algebra and Optimization — Spring 2022 (Outstanding Teaching Assistant, Fudan University)
Academic Service
- Student Organizer, Fudan Summer School on Scientific Computing, Fudan University — Summer 2025 [homepage]
- Student Organizer, Applied Math PhD Seminar, Fudan University — Spring 2023 [homepage]
Skills
- Languages
- Chinese (native), English (fluent), French (fluent)
- Programming
- C/C++, Python, Julia, MATLAB, R
- Tools
- Linux, Git, Docker, Slurm, server administration