Name:Wei Hu
Address:96 Jinzhai Road, Hefei, Anhui 230026
2003/09-2007/07B.S. (Chemical Physics) in University of Science and Technology of China (Supervisor: Prof. Jinlong Yang)
2005/09-2007/07B.S. (Computer Science and Technology) in University of Science and Technology of China (Supervisor: Prof. Hao Zhou)
2007/09-2013/12Ph.D. (Chemical Physics) in University of Science and Technology of China (Supervisor: Prof. Jinlong Yang)
2014/01-2018/02Postdoctoral Fellow in Lawrence Berkeley National Laboratory (Supervisor: Prof. Chao Yang from LBL and Prof. Lin Lin from UC Berkeley)
2018/03-nowAffiliate Scientist in Lawrence Berkeley National Laboratory
2018/03-2018/09Associate Professor in University of Science and Technology of China
2018/10-nowFull Professor in University of Science and Technology of China
1.Large-scale density functional theory calculations
2.Complex density functional theory methods (Hartree-Fock, TDDFT, GW / BSE, MP, RPA, etc.)
3.High-performance computing software development for density functional theory (HONPAS, KSSOLV, PWDFT and DGDFT)
4.Quantum computing algorithms (CCSD, DMRG, Full CI, etc.)
5.Machine Learning, deep learning and neural networks algorithms and applications
6.High-performance parallel computing methods (CPU-MPI/OpenMP, GPU-CUDA/OpenAcc /HIP, Sunway TaihuLight, etc.)
7.Numerical calculation algorithms (matrix calculations, eigenvalue algorithm, low rank decomposition, etc.)
Dr. Hu Wei is committed to the development and application of large-scale density functional theory calculation methods, and has extensive cooperation with mathematics, physics, computer theorists and chemical experimenters, including the introduction of new theoretical algorithms based on density functional theory. (ISDF, ACE and PCDIIS), developing high-performance parallel computing software (HONPAS, KSSOLV, DGDFT and PWDFT) for multi-functional material design (solar cells, photolysis water hydrogen photocatalysts, FETs, Schottky diodes and PN junctions) And in the fields of catalytic chemistry (photocatalysis, surface catalysis and gas sensors), more than 40 SCI papers have been published, and SCI has been cited more than 1,000 times (H factor 23), including two articles of JACS, one by Nano Lett, and one by Nano. Research, an article by Nanoscale, four articles of JCTC, etc. It also includes 10 theoretical algorithms and articles on high-performance software development. It has attracted wide attention in international peers. It has been invited by international conferences to be a report and invited by various academic journals as reviewers. It is worth mentioning that Dr. Hu Wei has integrated interdisciplinary backgrounds in physical chemistry, high performance computing and applied mathematics, especially for large-scale parallel computing on supercomputers for large-scale material system calculations and molecular dynamics simulations. Dr. Hu Wei mainly develops method theory based on large-scale nanomaterial design and first-principles theory simulation and develops high-performance computing software packages, including first-principles linear scale calculation HONPAS, which has high accuracy of plane waves for tens of thousands of atomic nanomaterials. Scale-Performance High-Performance Parallel Computing DGDFT [JCP 143, 124110 (2015)], calculation of PWDFT for planar wave-based group hybrid functional electronic structures for thousands of atomic nanomaterials [JCTC 13, 1188 (2017), JCTC 13, 5420 (2017) And JCTC 13, 5458 (2017)]. At the same time, based on the first-principles density functional theory simulation, Dr. Hu Wei studied the electronic structure properties of nanomaterials, simulated and explained new experimental phenomena, analyzed its intrinsic physical mechanism, designed new functional materials and predicted novel properties. Many important scientific research results. Applicants have revealed many odd properties and potential applications for two-dimensional nanomaterials, including semi-metal, molecular separation and purification, surface catalysis, photocatalysis, molecular sensors, aromatics, defects, and boundary reconstruction. Two-dimensional nanomaterial composite heterojunctions can also be applied to new optoelectronic device designs such as Schottky tubes, pn junctions, solar cells, and photocatalytic water splitting, including boundary-modified phosphonene nanolayer heterojunctions. New high-efficiency solar cells [Nano Lett. 16, 1675 (2016)] and water-decomposition catalysts [JACS 139, 15429 (2017)].
1.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, 2, 964-973 (2020).
2.Wei Hu, Yi Huang, Xinmin Qin, Lin Lin*, Erjun Kan, Xingxing Li, Chao Yang*, and Jinlong Yang*, Room-Temperature Magnetism and Tunable Energy Gaps in Edge-Passivated Zigzag Graphene Quantum Dots, npj 2D Materials and Applications, 3, 17 (2019).
3.Kai Wu, Huanhuan Ma, Yunzhi Gao, Wei Hu*, and Jinlong Yang*,Highly-Efficient Heterojunction Solar Cells based on Two-Dimensional Tellurene and Transition Metal Dichalcogenides, Journal of Materials Chemistry A, 7, 7430-7436 (2019).
4.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, 3, 1311-1320 (2018).
5.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, 15429-15436 (2017).
6.Wei Hu*, Lin Lin*, Amartya S. Banerjee*, Eugene Vecharynski*, and Chao Yang*, Adaptively Compressed Exchange Operator for Large Scale Hybrid Density Functional Calculations with Applications to the Adsorption of Water on Silicene, Journal of Chemical Theory and Computation, 13, 1188-1198 (2017).
7.Wei Hu*, Lin Lin*, and Chao Yang*, Interpolative Separable Density Fitting Decomposition for Accelerating Hybrid Density Functional Calculations with Applications to Defects in Silicon, Journal of Chemical Theory and Computation, 13, 5420-5431 (2017).
8.Wei Hu*, Lin Lin*, and Chao Yang*, Projected Commutator DIIS Method for Accelerating Hybrid Functional Electronic Structure Calculations, Journal of Chemical Theory and Computation, 13, 5458-5467 (2017).
9.Wei Hu*, Lin Lin*, Chao Yang*, Jun Dai, and Jinlong Yang*, Edge-Modified Phosphorene Nanoflake Heterojunctions as Highly Ecient Solar Cells, Nano Letters, 16, 1675-1682 (2016).
10.Wei Hu*, Lin Lin*, and Chao Yang*, DGDFT: A Massively Parallel Method for Large Scale Density Functional Theory Calculations, Journal of Chemical Physics, 143, 124110 (2015).

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