Qi Zhou

Qi Zhou

Ph.D. candidate in computational mathematics

Welcome to the Homepage of Qi Zhou!

About me

I am currently a second-year Ph.D. candidate (combined master and doctoral) in the School of Mathematical Sciences at Shanghai Jiao Tong University, where I conduct research in computational mathematics advised by Prof. Zhenli Xu. I also received my major B.S. in Mathematics and Applied Mathematics (Wen-Tsun Wu’s class) and minor B.E. in Computer Science and Technology from Shanghai Jiao Tong University. More information can be found on my Curriculum Vitae and The HPC-Lab. （Updated on Dec. 15th, 2025）

Positions

  1. May 2025–Aug. 2025, Intern Research Associate, CCM, Flatiron Institute, Simons Foundation (Mentor: Shidong Jiang and Jiuyang Liang).

Research Interests

I am now interested in fast algorithms of molecular dynamics (MD) simulation, especially scalable algorithms for general interaction kernels. Meanwhile, I consider the design of specialized MD hardwares and supercomputers and the application of new algorithms, expected to approach the SOTA. I am also interested in other interesting topics in applied and computational mathematics including:

  1. Fast algorithm on convolution equations and non-local interactions.
  2. Harmonic analysis, asymptotic analysis and stochastic analysis on numerical methods.
  3. Cross-scale and multiscale calculation in different physical scales.

Funds & Projects

  1. NSFC Young Scientist Fund (Ph.D. Program), PI, 2026.1–2027.12
  2. Youth Sci-Tech Talent Cultivation Project of CAST (Ph.D. Program), 2026.1–2027.12

Publications

  1. (Alphabetic order) X. Gao, S. Jiang, J. Liang, Z. Xu and Q. Zhou, A fast spectral sum-of-Gaussians method for electrostatic summation in quasi-2D systems, Numerische Mathematik, in press.
  2. 周颀，江震，张倩茹，王一超，徐振礼，随机分批 Ewald 算法结合 LAMMPS 在鲲鹏处理器上的高性能实现，林新华等主编《算力珠玑·鲲鹏昇腾应用开发案例详解》第一章，pp. 3-24，人民邮电出版社，2025 (in Chinese). A .pdf version for free
  3. (Alphabetic order) Y. Lin, Z. Xu, Y. Zhang and Q. Zhou, Weighted balanced truncation method for approximating kernel functions by exponentials, Phys. Rev. E 112 (2025), 015302.
  4. X. Gao#, Q. Zhou#, Z. Gan* and J. Liang *, Accurate error estimates and optimal parameter selection in Ewald summation for dielectrically confined Coulomb systems, J. Chem. Theory Comput., 21 (12) (2025), 5890-5904. Special issue “Developments of Theoretical and Computational Chemistry Methods in Asia”. A report by ACS publications.
  5. (Alphabetic order) J. Liang, Z. Xu and Q. Zhou, Error estimate of the u-series method in molecular dynamics simulations, Appl. Comput. Harmon. Anal. 77 (2025) 101.
  6. (Alphabetic order) Z. Xu, Y. Zhao and Q. Zhou, Variance-reduced random batch Langevin dynamics, J. Chem. Phys., 161(2024), 244110.
  7. W. Gao, T. Zhao, Y. Guo, J. Liang, H. Liu, M. Luo, Z. Luo, W. Qin, Y. Wang, Q. Zhou, S. Jin and Z. Xu, RBMD: A molecular dynamics package enabling to simulate 10 million all-atom particles in a single graphics processing unit, Comm. Comput. Phys., 39 (1) (2026), 296-322.
  8. (Alphabetic order) J. Liang, Z. Xu and Q. Zhou, Random batch sum-of-Gaussians method for molecular dynamics simulations of particle systems, SIAM J. Sci. Comput., 45 (2023), B591-B617.

Preprints

  1. W. Gao, Q. Zhou*, Q. Zhang and Z. Xu *, Symmetry-preserving random batch Ewald method for constant-potential simulation of electrochemical systems.
  2. Q. Zhou#, T. Wu#, J. Liu, Q. Sun, H. Xie and Z. Xu, Sum-of-Gaussians tensor neural networks for high-dimensional Schrödinger equation.
  3. Y. Tu, H. Tian, L. Shi and Q. Zhou, SchulzNN: A neural network-based matrix inversion solver inspired by Schulz iteration, submitted.

Patents

  1. 2025, A sum-of-Gaussians tensor neural network method for solving many-body Schrödinger equation. Application Number: 202511081495.X.
  2. 2025, A molecular dynamics simulation system. Application Number: 202510672289.X.
  3. 2022, A random batch sum-of-Gaussians method for molecular dynamics simulations of particle systems. Application Number: 202210449795.9.

Talks and Posters

  1. (Both poster & oral presentation) Oct. 2024, The 8-th CSIAM Student Forum in the 22nd Annual Meeting of CSIAM, Nanjing, Jiangsu. Awarded by Excellent oral presentation in the 8-th CSIAM Student Forum.
  2. (Oral presentation) Jan. 2025, The 6-th Greater Bay Area Symposium on Soft and Living Matter, Nansha, Guangzhou. Awarded by Best oral presentation award-1st place.
  3. (Invited oral presentation) Apr. 2025, Seminar in Zhejiang Normal University, Jinhua, Zhejiang.
  4. (Invited oral presentation) Apr. 2025, Scientific Computing Seminar in Shanghai Jiao Tong University, Minhang, Shanghai.
  5. (Poster) Aug. 2025, Flatiron Institute Summer@Simons Intern Poster Session, New York, USA.
  6. (Invited oral presentation) Oct. 2025, The 23rd Annual Meeting of CSIAM, Changsha, Hunan. In symposium: Radial basis function and kernel approximation methods: theory and application.

Honors and Awards (selected)

  1. 2025, National scholarship (Ph.D.).
  2. 2024, Huatai securities technology scholarship.
  3. 2024, Bonditech spark scholarship.
  4. 2023, National scholarship (M.S.).
  5. 2021, The 5-th Sensetime scholarship.
  6. 2021, Baosteel outstanding student scholarship.
  7. 2021, Chia-Chiao Lin silver medal in the 12-th Yau’s mathematics competition.
  8. 2021, Outstanding winner, COMAP scholarship and SIAM award in 2021 MCM/ICM.
  9. 2020, Distinguished prize in the 2nd Alibaba international mathematics competition.
  10. 2019, The first prize (national level) of the 11-th Chinese mathematics competition.