胡伟

胡伟

当前位置:首页  胡伟

姓名:胡伟


生日:198382日,湖北省武汉市                                         

地址:中国科学技术大学东区物质科学教研楼B1405

电子邮箱:whuustc@ustc.edu.cn



教育经历

2003.09 – 2007.07   中国科学技术大学 理学学士(物理化学) 工学学士(计算机科学与技术)

2007.09 – 2013.12    中国科学技术大学 理学博士(物理化学)



工作经历

2014.01 – 2018.02    美国劳伦斯伯克利国家实验室     博士后

2018.03 – 2022.02    美国劳伦斯伯克利国家实验室     兼职科学家

2018.03 – 2018.09    中国科学技术大学     特任副研究员

2018.10 – 至今          中国科学技术大学     特任研究员



主要研究兴趣

研究领域为理论与计算化学,针对凝聚相复杂体系的高精度电子结构计算和动力学模拟,发展了多种数值算法以降低多中心积分计算的标度和加快自洽场迭代收敛的速度,同时提出了相应的高性能并行计算方法。特别是面向国产超级计算机,开发了四款第一性原理高性能并行计算软件(KSSOLVPWDFTHONPASDGDFT),实现了百万原子千万核心并行第一性原理计算规模。而且,通过第一性原理电子结构计算和动力学模拟,提出新型物理模拟,结合高通量计算和机器学习逆向设计实现复杂体系多功能材料计算模拟,同时也与国内外实验组展开广泛的合作,解释实验新现象,分析本征机制,为实验提供有效的理论保障。



主要研究方向

1. 复杂大体系密度泛函理论计算

2. 复杂电子结构计算和动力学模拟(Hartree-Fock, TDDFT, GW/BSE, MP2, RPA等)

3. 第一性原理高性能计算软件开发(KSSOLVPWDFTHONPASDGDFT

4. 强关联计算和量子计算(CCSDQMCDMRGDMETDMFTFull CI等)

5. 机器学习、深度学习和神经网络

6. 高性能并行计算(CPU-MPI/OpenMPGPU-CUDA/OpenAcc等)

7. 数值算法(矩阵计算、本征值算法、低秩分解等)



代表论文

1. 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 (2022) [ACM Gordon Bell Finalist]

2. 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).

3. 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).

4. Xiaofeng Liu, Xinming Qin, Xiangyang Li, Zijing Ding, Xingxing Li, Wei Hu*, and Jinlong Yang*, Designing Two-Dimensional Versatile Room-Temperature Ferromagnets via Assembling Large-Scale Magnetic Quantum Dots, Nano Letters, 21, 9816 (2021).

5. 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).

6. Kai Wu, Jiajia Chen, Huanhuan Ma, Lingyun Wan, Wei Hu* and Jinlong Yang*, Two-Dimensional Giant Tunable Rashba Semiconductors with Two-Atom-Thick Buckled Honeycomb Structure, Nano Letters, 21, 740 (2020).

7. Wei Hu, Jie Liu*, Yingzhou Li, Zijing Ding, Chao Yang, and Jinlong Yang*, Accelerating Excitation Energy Computation in Molecules and Solids within Linear-Response Time-Dependent Density Functional Theory via Interpolative Separable Density Fitting Decomposition, Journal of Chemical Theory and Computation, 16, 964 (2020).

8. Kun Dong*, Wei Hu*, and Lin Lin*, Interpolative Separable Density Fitting through Centroidal Voronoi Tessellation with Applications to Hybrid Functional Electronic Structure Calculations, Journal of Chemical Theory and Computation, 14, 1311 (2018).

9. 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).

10. Wei Hu*, Lin Lin*, Chao Yang*, Jun Dai, and Jinlong Yang*, Edge-Modified Phosphorene Nanoflake Heterojunctions as Highly Efficient Solar Cells, Nano Letters, 16, 1675 (2016).