导师介绍
姓名 商红慧 性别 女
联系方式 shanghonghui@ict.ac.cn 职称 副研究员
研究方向 1.高性能并行算法设计与优化2.智能超算（HPC+AI）
3.科学计算方法发展，程序开发与应用

个人介绍
简历:
2002.09.01-2006.07.01 中国科学技术大学近代物理系原子分子物理专业本科在读，获得理学学士学位
2006.09.01-2011.09.30 中国科学技术大学合肥微尺度物质科学国家实验室物理化学专业，获得理学博士学位
2011.10.21-2018.05.31 德国马普学会弗里茨-哈伯研究所 博士后
2018.11.12-至今 中国科学院计算技术研究所副研究员

研究方向:
1.高性能并行算法设计与优化2.智能超算（HPC+AI）
3.科学计算方法发展，程序开发与应用

社会任职:

获奖及荣誉:

代表论著:
(1) Honghui Shang* and Jinlong Yang, The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals, J. Phys. Chem. A, 2020-03
(2) Honghui Shang*, Lei Xu, Baodong Wu, Xinming Qin, Yunquan Zhang, Jinlong Yang, The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package, Comp. Phys. Comm. 2019, https://doi.org/10.1016/j.cpc.2020.107204
(3) Honghui Shang, Adam Argondizzo, Shijing Tan, Jin Zhao, Patrick Rinke, Christian Carbogno, Matthias Scheffler, and Hrvoje Petek , Electron-phonon coupling in d-electron solids: A temperature dependent study of rutile TiO2 by first-principles theory and two-photon photoemission, Physics Review Research, 2019, 1, 033153
(4) Kun Li, Honghui Shang*, Yunquan Zhang, Shigang Li , Dong Wang, Baodong Wu, Dexun Chen, Zhiqiang Wei, OpenKMC: a KMC Design for Hundred-Billion-Atom Simulation Using Millions of Cores on Sunway Taihulight, Supercomputing 2019
(5) Xinming Qin, Honghui Shang*, Lei Xu, Wei Hu, Jinlong Yang, Shigang Li, Yunquan Zhang, The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package, Int. J. High Perform. Comput. 2019, doi:10.1177/45046.
(6) Honghui Shang, Nathaniel Raimbault, Patrick Rink, Matthias Scheffler，Mariana Rossi*, Christian Carbogno*, All-Electron, Real-Space Perturbation Theory for Homogeneous Electric Fields: Theory, Implementation, and Application within DFT, New J. Phys., 2018, 20: 073040
(7) Ulla Simon, Sebastián Alarcón Villaseca, Honghui Shang, Sergey V Levchenko, Sebastian Arndt, Jan D Epping, Oliver G？rke, Matthias Scheffler, Reinhard Schom？cker, Johan van Tol,Andrew Ozarowski, and Klaus-Peter Dinse, Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling., ChemCatChem, 2017, 9: 3597
(8) Honghui Shang, Christian Carbogno, Patrick Rink, Matthias Sche？er, Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space, Comp. Phys. Comm., 2017, 215:26
(9) Adam Argondizzo, Xuefeng Cui, Cong Wang, Huijuan Sun, Honghui Shang, Jin Zhao, and Hrvoje Petek, Ultrafast multiphoton pump-probe photoemission excitation pathways in rutile TiO2(110). Phys. Rev. B, 2015, 91, 155429
(10) Hikmet Sezen, Honghui Shang, Fabian Bebensee, Chengwu Yang, Maria Buchholz, Alexei Nefedov, Stefan Heissler, Christian Carbogno, Matthias Sche？er, Patrick Rinke and Christof W？ll, Evidence for photogenerated intermediate hole polarons in ZnO, Nat. Commun., 2015, 6:6901
(11) Xinming Qin, Honghui Shang , Hongjun Xiang, Zhenyu Li and Jinlong Yang, HONPAS: A Linear Scaling Open-source Solution for Large System Simulations. Int. Journal of Quantum Chemistry 2014,115: 647
(12) Honghui Shang , Zhenyu Li and Jinlong Yang, Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function ？tting and screening, J. Chem. Phys., 2011, 135:034110
(13) Honghui Shang , Hongjun Xiang, Zhenyu Li and Jinlong Yang, Linear scaling electronic structure calculations with numerical atomic basis set, International Reviews in Physical Chemistry 2010, 29:665
(14) Honghui Shang, Zhenyu Li, and Jinlong. Yang, Implementation of Exact Exchange with Numerical Atomic Orbitals, J. Phys. Chem. A, 2010, 114:1039

承担科研项目情况:
（1）国家重点研发项目：数值堆E级计算性能优化关键技术研发, 主要参与人, 2017-07--2021-06
（2）国家重点研发项目： 面向高通量多尺度材料模拟的超算网格资源高效利用技术, 主要参与人, 2018-07--2022-06
（3）低标度第一性原理材料模拟高性能计算软件开发, 子课题负责人, 2019-08--2020-12
（4）原子动力学蒙特卡洛程序的开发与应用, 主持, 2019-09--2021-06
（5）高精度第一性原理程序相关的研究, 主持, 2020-03--2021-03

学科类别:

所属部门:
计算机体系结构国家重点实验室
专家类别:
副高
****入选时间:

百人入选时间:

其他备注:

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