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

doi:10.1002/jcc.26113

	Record Atomistic Simulation of Crystalline Silicon: Bridging Microscale Structures and Macroscale Properties
	Hou, Chaofeng 3; Zhang, Chenglong 3; Ge, Wei 3; Wang, Lei 1; Han, Lin 1; Pang, Jianmin 2
刊名	JOURNAL OF COMPUTATIONAL CHEMISTRY
	2019-11-19
页码	8
关键词	petascale molecular dynamics crystalline silicon fastest simulation high performance SW26010
ISSN号	0192-8651
DOI	10.1002/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.
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关键词	MOLECULAR-DYNAMICS SIMULATION ; THERMAL-CONDUCTIVITY ; OPTIMIZATION ; SPMV
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
内容类型	期刊论文
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.State Key Lab Math Engn & Adv Comp, Zhengzhou, Henan, Peoples R China 3.Chinese Acad Sci, Inst Proc Engn, Beijing, 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.