Yukuan Hu (胡雨宽)

Postdoctoral Fellow

CERMICS, CNRS, ENPC, IP Paris

Biography

Yukuan Hu is currently a postdoctoral fellow at Centre d’Enseignement et de Recherche en MathématIques et Calcul Scientifique (CERMICS), Centre national de la recherche scientifique (CNRS), École nationale des ponts et chaussées (ENPC), Institut Polytechnique de Paris (IP Paris), advised by Prof. Eric Cancès. His research is funded by European Union’s Horizon 2020 research and innovation program “Extremely‑scale Mathematically‑based Computational Chemistry (EMC2)”.

He received the Ph.D. degree in Computational Mathematics (2024) at the University of Chinese Academy of Sciences under the supervision of Prof. Xin Liu and the B.Sc. degree in Mathematics and Applied Mathematics (2019) at Tongji University.

His recent research focuses on optimization theories and methods for the problems arising in computational quantum chemistry and computational materials science.

News

2026.06.29-07.03: New conference and talk - The 16th International Conference on Scientific Computation and Differential Equations (SciCADE 2026) (MS64 "Recent Advances in Modeling and Numerical Algorithms for Quantum Many-Body Systems" organized by Prof. Zhenning Cai, Dr. Siyao Yang, and Dr. Hongfei Zhan).
2026.04.16: New preprint - "Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part II: CASSCF" (with Dr. Laura Grazioli, Dr. Tommaso Nottoli, Prof. Filippo Lipparini, and Prof. Eric Cancès).
2026.03.16-03.20: New conference and talk - The 96th Annual Meeting of the International Association of Applied Mathematics and Mechanics (GAMM 2026) (Section 26 "Modelling, analysis and simulation of molecular systems" organized by Prof. Benjamin Stamm and Prof. Muhammad Hassan).
2026.03.12: New paper published in Science China Mathematics - "Lower bound on the representation complexity of antisymmetric tensor product functions" (with Mr. Yuyang Wang and Prof. Xin Liu).
2026.02.09: New paper published in The Journal of Chemical Physics - "Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part I: General framework, application to Hartree-Fock and DFT" (with Dr. Laura Grazioli and Prof. Eric Cancès).
2026.01.13: New invited talk - CERMICS Young Researchers Seminar.
2026.01.08: New preprint - "Constrained dynamics for searching saddle points on general Riemannian manifolds" (with Dr. Laura Grazioli).
2025.08: New award - "CAS Excellent Ph.D. Dissertation (中国科学院优秀博士学位论文)" under the supervision of Prof. Xin Liu.
2025.02.14: New paper published in Mathematics of Computation - "Sampling-based methods for multi-block optimization problems over transport polytopes" (with Dr. Mengyu Li, Prof. Xin Liu, and Prof. Cheng Meng).
2024.11: New award - "CAS President's Special Award (中国科学院院长奖学金特别奖)" under the supervision of Prof. Xin Liu.

Research interests

Numerical Optimization
Computational Quantum Chemistry
Computational Materials Science
Machine Learning

Education

Ph.D. in Computational Mathematics, 2024

University of Chinese Academy of Sciences, Beijing, China
B.Sc. in Mathematics and Applied Mathematics, 2019

Tongji University, Shanghai, China

Experience

Postdoctoral Fellow

CERMICS, CNRS, ENPC, IP Paris

September 2024 – Present Champs-sur-Marne, France

Advisor: Prof. Eric Cancès

Research Associate

Department of Applied Mathematics, The Hong Kong Polytechnic University

July 2024 – August 2024 Hong Kong, China

Host: Prof. Zaikun Zhang

Research

Electronic Structure Calculations for Strongly Correlated Electron Systems

Despite their broad and crucial applications, strongly correlated electron systems are well-known for presenting significant challenges when using Kohn-Sham density functional theory with the existing exchange-correlation functional approximations, often resulting in non-negligible systematic errors. My collaborators and I have dedicated our efforts to exploring alternative formulations that more accurately describe electron behavior in these systems, and to developing numerical methods for the associated optimization problems.

Last updated on Jun 30, 2024 4 min read

Electronic Structure Calculations for Strongly Correlated Electron Systems

Optimization for Atomistic Simulations

Atomistic simulations form the foundation and computational bottleneck in high-throughput materials design, phase diagram calculations, and more. Following molecular statics, my collaborators and I formulate the related optimization problems with physical constraints and develop globally convergent algorithms and reliable packages.

Last updated on Jun 30, 2024 2 min read

Recent Publications

Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part II: CASSCF.
L. Grazioli, H., T. Nottoli, F. Lipparini, E. Cancès.
arXiv preprint arXiv:2604.13753, 2026.

Cite Preprint

Lower bound on the representation complexity of antisymmetric tensor product functions.
Y. Wang, H., X. Liu.
Science China Mathematics, 2026.

Cite DOI Preprint

Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part I: General framework, application to Hartree-Fock and DFT.
L. Grazioli, H., E. Cancès.
The Journal of Chemical Physics, 2026, 164(6): 064101.

Cite DOI Preprint

Constrained dynamics for searching saddle points on general Riemannian manifolds.
H., L. Grazioli.
arXiv preprint arXiv:2601.03931, 2026.

Cite Preprint

Sampling-based methods for multi-block optimization problems over transport polytopes.
H., M. Li, X. Liu, C. Meng.
Mathematics of Computation, 2025, 94(353): 1281-1322.

Cite DOI Preprint

See all publications

Patents & Copyrights

晶体结构弛豫软件包 ProME-SuRe (CN Software Copyright, 2023SR1558824, 2023).
A suite for crystal structure relaxation; static-link library files are available upon request!
X. Gao, X. Liu, H., H. Song, X. Chen, Y. Wang, L. Wang.

固定晶格体积晶体结构弛豫的计算方法及装置 (CN Patent, ZL 202211210741.3, 2023).
Computational methods and apparatus for crystal structure relaxation with a fixed unit cell volume.
X. Gao, X. Liu, H. Song, H., X. Chen, Y. Wang, J. Fang, L. Wang, L. Zhang.

原子结构弛豫的非单调线搜索方法及装置 (CN Patent, ZL 202111534901.5, 2022).
Computational methods and apparatus for atomic structure relaxation.
X. Gao, X. Liu, H. Song, H., J. Fang, Z. Yang, Y. Zhao, L. Wang, H. Liu.

Selected Presentations

Date	Place	Conference
2026.06	Edinburgh, UK	The 16th International Conference on Scientific Computation and Differential Equations (SciCADE 2026)
2026.03	Stuttgart, Germany	The 96th Annual Meeting of the International Association of Applied Mathematics and Mechanics (GAMM 2026)
2025.08	Beijing, China	The 5th ABACUS Developers Conference (Poster)
2025.08	Harbin, China	The 15th International Conference on Numerical Optimization and Numerical Linear Algebra (ICNONLA 2025)
2025.07	Los Angeles, USA	The 8th International Conference on Continuous Optimization (ICCOPT 2025)
2025.06	Southampton, UK	The 22nd Conference on Advances in Continuous Optimization (EUROPT 2025)
2023.10	Kunming, China	The 21st Annual Meeting of China Society for Industrial and Applied Mathematics (CSIAM 2023)
2023.08	Tokyo, Japan	The 10th International Congress on Industrial and Applied Mathematics (ICIAM 2023)

Selected Awards

Year	Award	Presenter
2025	CAS Excellent Ph.D. Dissertation	CAS
2024	CAS President’s Special Award	CAS
2023	Beijing Mathematical Society Excellent Youth Paper	Beijing Mathematical Society
2023	AMSS President’s Special Award (32,000 CNY)	AMSS
2023	Zhu Li Yuehua Outstanding Doctoral Student Award	UCAS
2023	Financial Support Program	ICIAM 2023
2021 & 2022	Loo-Keng Hua Scholarship (100,000 CNY) x 2	AMSS

Contact

ykhu at lsec.cc.ac.cn; yukuan.hu at enpc.fr
+33 (0)7 44 18 38 62
6 et 8 avenue Blaise-Pascal, Cité Descartes, Champs-sur-Marne, 77455 Marne-la-Vallée Cedex 2, France