Yukuan Hu (胡雨宽)

Yukuan Hu (胡雨宽)

Postdoctoral Fellow

CERMICS, ENPC, IP Paris

Biography

Yukuan Hu is a postdoctoral fellow at Centre d’Enseignement et de Recherche en MathématIques et Calcul Scientifique (CERMICS), École nationale des ponts et chaussées (ENPC), Institut Polytechnique de Paris (IP Paris) advised by Prof. Éric Cancès. 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 materials science.

News
Research interests
  • Numerical Optimization
  • 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

 
 
 
 
 
CERMICS, ENPC, IP Paris
Postdoctoral Fellow
CERMICS, ENPC, IP Paris
September 2024 – Present Champs-sur-Marne, France
Advisor: Prof. Éric Cancès
 
 
 
 
 
Department of Applied Mathematics, The Hong Kong Polytechnic University
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
Optimization for Atomistic Simulations

Recent Publications

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

Complexity of tensor product functions in representing antisymmetry.
Y. Wang, H., X. Liu.
arXiv preprint arXiv:2501.05958, 2025.

Cite Preprint

The exactness of the $\ell_1$ penalty function for a class of mathematical programs with generalized complementarity constraints.
H., X. Liu.
Fundamental Research, 2024, 4(6): 1459-1464.

Cite DOI Preprint

Projected gradient descent algorithm for $\textit{ab initio}$ crystal structure relaxation under a fixed unit cell volume.
H., J. Yin, X. Gao, X. Liu, H. Song.
Physical Review B, 2024, 109(22): 224108.

Cite DOI Preprint

The convergence properties of infeasible inexact proximal alternating linearized minimization.
H., X. Liu.
Science China Mathematics, 2023, 66(10): 2385-2410.

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
07/2025
Los Angeles, USA
 The 8th International Conference on Continuous Optimization (ICCOPT 2025)
07/2025
Southampton, UK
 The 22nd Conference on Advances in Continuous Optimization (EUROPT 2025)
07/2024
Beijing, China
 The First Forum for Ph.D. Students in Computational Mathematics
10/2023
Kunming, China
 The 21st Annual Meeting of China Society for Industrial and Applied Mathematics (CSIAM 2023)
08/2023
Tokyo, Japan
 The 10th International Congress on Industrial and Applied Mathematics (ICIAM 2023)
08/2023 Taiyuan, China The 14th International Conference on Numerical Optimization and Numerical Linear Algebra (ICNONLA 2023)

Selected Awards

Year Award Presenter
2024 CAS President’s Special Award (10,000 CNY) 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 and 8 avenue Blaise-Pascal, Cité Descartes, Champs-sur-Marne, 77455 Marne-la-Vallée Cedex 2, France