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Record Atomistic Simulation of Crystalline Silicon: Bridging Microscale Structures and Macroscale Properties

文献类型：期刊论文

作者Hou, Chaofeng2; Zhang, Chenglong2; Ge, Wei2; Wang, Lei1; Han, Lin1; Pang, Jianmin3
刊名JOURNAL OF COMPUTATIONAL CHEMISTRY
出版日期2019-11-19
页码8
ISSN号0192-8651
关键词petascale molecular dynamics crystalline silicon fastest simulation high performance SW26010
DOI10.1002/jcc.26113
英文摘要Based on the molecular dynamics software package CovalentMD 2.0, the fastest molecular dynamics simulation for covalent crystalline silicon with bond-order potentials has been implemented on the third highest performance supercomputer "Sunway TaihuLight" in the world (before June 2019), and already obtained 16.0 Pflops (10(15) floating point operation per second) in double precision for the simulation of crystalline silicon, which is recordly high for rigorous atomistic simulation of covalent materials. The simulations used up to 160,768 64-core processors, totally nearly 10.3 million cores, to simulate more than 137 billion silicon atoms, where the parallel efficiency is over 80% on the whole machine. The running performance on a single processor reached 15.1% of its theoretical peak at highest. The longitudinal dimension of the simulated system is far beyond the range with scale-dependent properties, while the lateral dimension significantly exceeds the experimentally measurable range. Our simulation enables virtual experiments on real-world nanostructured materials and devices for predicting macroscale properties and behaviors from microscale structures directly, bringing about many exciting new possibilities in nanotechnology, information technology, electronics and renewable energies, etc. (c) 2019 Wiley Periodicals, Inc.
WOS关键词MOLECULAR-DYNAMICS SIMULATION ; THERMAL-CONDUCTIVITY ; OPTIMIZATION ; SPMV
资助项目National Natural Science Foundation of China[21106147] ; National Natural Science Foundation of China[21776280] ; National Natural Science Foundation of China[91834303] ; Beijing Natural Science Foundation[KZ201910017019] ; Beijing Municipal Education Commission[KZ201910017019] ; Strategic Priority Research Program of Chinese Academy of Sciences[XDC01040100] ; Chinese Academy of Sciences[XXH13506-301] ; Key Research Program of Frontier Science of Chinese Academy of Sciences[QYZDJ-SSW-JSC029] ; National Key Research and Development Program of China[2016YFB0200504]
WOS研究方向Chemistry
语种英语
出版者WILEY
WOS记录号WOS:000497114600001
资助机构National Natural Science Foundation of China ; Beijing Natural Science Foundation ; Beijing Municipal Education Commission ; Strategic Priority Research Program of Chinese Academy of Sciences ; Chinese Academy of Sciences ; Key Research Program of Frontier Science of Chinese Academy of Sciences ; National Key Research and Development Program of China
源URL[http://ir.ipe.ac.cn/handle/122111/38921]  
专题中国科学院过程工程研究所
通讯作者Hou, Chaofeng
作者单位1.Henan Supercomp Ctr, Zhengzhou, Henan, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, Beijing, Peoples R China
3.State Key Lab Math Engn & Adv Comp, Zhengzhou, Henan, Peoples R China
推荐引用方式
GB/T 7714		 Hou, Chaofeng,Zhang, Chenglong,Ge, Wei,et al. Record Atomistic Simulation of Crystalline Silicon: Bridging Microscale Structures and Macroscale Properties[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2019:8.
APA Hou, Chaofeng,Zhang, Chenglong,Ge, Wei,Wang, Lei,Han, Lin,&Pang, Jianmin.(2019).Record Atomistic Simulation of Crystalline Silicon: Bridging Microscale Structures and Macroscale Properties.JOURNAL OF COMPUTATIONAL CHEMISTRY,8.
MLA Hou, Chaofeng,et al."Record Atomistic Simulation of Crystalline Silicon: Bridging Microscale Structures and Macroscale Properties".JOURNAL OF COMPUTATIONAL CHEMISTRY (2019):8.

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来源：过程工程研究所

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