Wei Hu
whuustc@ustc.edu.cn
Education
September 2007 – December 2013: University of Science and Technology of China, Doctor of Philosophy in Physical Chemistry, Advisor: Academician Jinlong Yang
September 2005 – July 2007: University of Science and Technology of China, Bachelor in Computer Science and Technology, Advisor: Professor Hao Zhou
September 2003 – July 2007: University of Science and Technology of China, Bachelor in Physical Chemistry, Advisor: Academician Jinlong Yang
Experience
January 2021 – Present: Researcher, Professor, and Doctoral Advisor, Hefei National Laboratory
January 2025 – Present: Professor and Doctoral Advisor, State Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China
April 2023 – Present: Professor and Doctoral Advisor, Department of Chemical Physics, School of Chemistry and Materials Science, University of Science and Technology of China
January 2022 – Present: Professor and Doctoral Advisor, Anhui Applied Mathematics Center (Key Laboratory of Mathematical Foundations and Applications of Digital Technology, Ministry of Education), University of Science and Technology of China
January 2022 – Present: Professor and Doctoral Advisor, School of Artificial Intelligence and Data Science (School of Big Data), University of Science and Technology of China
October 2018 – December 2024: Special Researcher and Doctoral Advisor, Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China
March 2018 – September 2018: Special Associate Researcher, Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China
March 2018 – February 2022: Affiliate Scientist, Lawrence Berkeley National Laboratory, USA
January 2014 – February 2018: Postdoctoral Researcher, Lawrence Berkeley National Laboratory, USA, Advisors: Researcher Chao Yang and Professor Lin Lin
Overview of Academic Research
The research focuses on theoretical and computational chemistry, particularly on high-precision electronic structure calculations and dynamical simulations of complex condensed phase systems. Multiple numerical algorithms have been developed to reduce the scaling of multi-center integrals and accelerate the convergence of self-consistent field iterations. Corresponding high-performance parallel computing methods have also been proposed. Specifically, the research has led to the development of four high-performance first-principles parallel computing software packages—KSSOLV, PWDFT, HONPAS, and DGDFT—targeted for domestic supercomputers. These tools have enabled first-principles simulations of up to one million atoms across ten million cores. By combining first-principles electronic structure calculations with dynamical simulations, the research introduces new physical modeling paradigms. High-throughput calculations and machine learning-driven inverse design are employed to simulate multifunctional materials in complex systems. The group collaborates extensively with experimental teams both domestically and internationally to interpret novel phenomena, analyze intrinsic mechanisms, and provide robust theoretical support for experimental work. Key awards and recognitions include the 2018 Hundred Talents Program of the Chinese Academy of Sciences, the 2020 Tang Aoqing Award for Theoretical Chemistry for Young Scientists by the Chinese Chemical Society, and the 2024 Ministry of Education Young Changjiang Scholar Award. A major highlight is the DGDFT software’s successful first realization of large-scale first-principles simulations on the Sunway TaihuLight supercomputer, utilizing ten million cores. This achievement was recognized as one of ten landmark scientific advances in China's strategic high-technology development, mentioned in President Xi Jinping's keynote address at the 2021 Academician Assembly and the 10th National Congress of the China Association for Science and Technology. The DGDFT software also achieved a breakthrough simulation of one million atoms on the next-generation Sunway OceanLight supercomputer, earning a 2022 nomination for the Gordon Bell Prize—commonly regarded as the "Nobel Prize in Supercomputing"—as well as the Best Application Award in Chinese Supercomputing at the 18th National Conference on High Performance Computing and the 2022 USTC Distinguished Research Presidential Award.
Research Areas:
1. Development of high-performance first-principles computing software
2. Complex electronic structure calculations
3. First-principles molecular dynamics simulations
4. Density functional theory calculations for large-scale complex systems
5. Numerical algorithms
6. High-performance computational chemistry
7. Strongly correlated systems and quantum computing
8. Artificial intelligence
9. High-performance computing
10. First-principles materials modeling agents
11. Quantum intelligent computational chemistry laboratory
Major Honors and Awards
2024: Young Changjiang Scholar, Ministry of Education of China
2023: University of Science and Technology of China Distinguished Research Presidential Award (Team Award, 1 of 10 members)
2022: Gordon Bell Prize Nominee, Association for Computing Machinery (Team Award, 1 of 21 members)
2022: Best Application Award in Chinese Supercomputing, National High Performance Computing Conference (Team Award, 1 of 21 members)
2021: Recognized as one of ten landmark technological advances in China's strategic high-tech development; featured in President Xi Jinping's speech at the 2021 Academician Assembly and China Association for Science and Technology Congress (Team Award, 1 of 12 members)
2020: Tang Aoqing Award for Theoretical Chemistry for Young Scientists, Chinese Chemical Society
2020: Selected as "Emerging Leaders 2020" by IOP Science, Electronic Structure
2020: Hundred Talents Program, Anhui Province
2018: Hundred Talents Program, Chinese Academy of Sciences
Representative Publications
1. Yonghui Song#, Bo Li#, Zijian Wang#, Xiaolin Tai#, Guanjie Ding, Zidu Li, Huaiyu Xu, Jingming Hao, Kuanghui Song, Lizhe Feng, Yalan Hu, Yichen Yin, Baisheng Zhu, Guozhen Zhang, Huanxin Ju, Guanhaojie Zheng*, Wei Hu*, Yue Lin*, Fengjia Fan*, and Hongbin Yao*, Intragrain 3D perovskite heterostructure for high-performance pure-red perovskite LEDs, Nature 641, 352 (2025).
2. Qingcai Jiang, Zhenwei Cao, Junshi Chen, Xinming Qin, Wei Hu*, Hong An*, Jinlong Yang*, PWDFT-SW: Extending the Limit of Plane-Wave DFT Calculations to 16K Atoms on the New Sunway Supercomputer, IEEE Transactions on Parallel and Distributed Systems 36, 1495-1508 (2025).
3. Wentiao Wu, Zhengbang Zhou, Qingcai Jiang, Junwei Feng, Xinming Qin, Huanhuan Ma, Zhenwei Cao, Junshi Chen, Sheng Chen, Xinyong Meng, Bingkun Hou, Yuanfan Xiong, Linhao Wang, Yixuan Sun, Hong An, Jinlong Yang, Wei Hu*, Enabling 13K-atom excited-state GW calculations via low-rank approximations and HPC on the new Sunway supercomputer, SC’24: International Conference for High Performance Computing, Networking, Storage and Analysis, 61, 1-14, (2024).
4. Xinming Qin, Wei Hu *, and Jinlong Yang*, Interpolative separable density fitting for accelerating two-electron integrals: A theoretical perspective, Journal of Chemical Theory and Computation, 19, 679 (2023).
5. Wei Hu, Hong An, Zhuoqiang Guo, Qingcai Jiang, Xinming Qin, Junshi Chen, Weile Jia, Chao Yang, Zhaolong Luo, Jielan Li, Wentiao Wu, Guangming Tan, Dongning Jia, Qinglin Lu, Fangfang Liu, Min Tian, Fang Li, Yeqi Huang, Liyi Wang, Sha Liu, Jinlong Yang*, 2.5 million-atom ab initio electronic-structure simulation of complex metallic heterostructures with DGDFT, SC'22: Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis 5, 1-13, ACM Gordon Bell finalist (2022).
6. Jiajia Chen, Kai Wu, Wei Hu*, Jinlong Yang*, High-throughput inverse design for 2D ferroelectric rashba semiconductors, Journal of the American Chemical Society, 144, 20035 (2022).
7. Jielan Li, Wei Hu*, and Jinlong Yang*, High-throughput screening of rattling-induced ultralow lattice thermal conductivity in semiconductors, Journal of the American Chemical Society, 144, 4448 (2022).
8. Kai Wu, Xinming Qin, Wei Hu, and Jinlong Yang, Low-rank approximations accelerated plane-wave hybrid functional calculations with K-point sampling, Journal of Chemical Theory and Computation, 18, 206 (2022).
9. Wei Hu, Xinming Qin, Qingcai Jiang, Junshi Chen, Hong An*, Weile Jia, Fang Li, Xin Liu, Dexun Chen, Fangfang Liu, Yuwen Zhao, Jinlong Yang*, High Performance Computing of DGDFT for Tens of Thousands of Atoms using Millions of Cores on Sunway TaihuLight, Science Bulletin, 66, 111 (2021).
10. Wei Hu*, Lin Lin*, Ruiqi Zhang, Chao Yang*, and Jinlong Yang*, Highly efficient photocatalytic water splitting over edge-modified phosphorene nanoribbons, Journal of the American Chemical Society, 139, 15429 (2017).