Accelerated Molecular Statics Based on Atomic Inertia Effect | |
Shuang F(双飞)1,2; Xiao P(肖攀)1![]() ![]() ![]() | |
Source Publication | COMMUNICATIONS IN COMPUTATIONAL PHYSICS
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2020-09-01 | |
Volume | 28Issue:3Pages:1019-1037 |
ISSN | 1815-2406 |
Abstract | Molecular statics (MS) based on energy minimization serves as a useful simulation technique to study mechanical behaviors and structures at atomic level. The efficiency of MS, however, still remains a challenge due to the complexity of mathematical optimization in large dimensions. In this paper, the Inertia Accelerated Molecular Statics (IAMS) method is proposed to improve computational efficiency in MS simulations. The core idea of IAMS is to let atoms move to meta positions very close to their final equilibrium positions before minimization starts at a specific loading step. It is done by self-learning from historical movements (atomic inertia effect) without knowledge of external loadings. Examples with various configurations and loading conditions indicate that IAMS can effectively improve efficiency without loss of fidelity. In the simulation of three-point bending of nanopillar, IAMS shows efficiency improvement of up to 23 times in comparison with original MS. Particularly, the size-independent efficiency improvement makes IAMS more attractive for large-scale simulations. As a simple yet efficient method, IAMS also sheds light on improving the efficiency of other energy minimization-based methods. |
Keyword | Molecular statics energy minimization local optimization efficiency improvement |
DOI | 10.4208/cicp.OA-2019-0157 |
Indexed By | SCI |
Language | 英语 |
WOS ID | WOS:000553297100006 |
WOS Keyword | DISLOCATION NUCLEATION ; PLASTICITY |
WOS Research Area | Physics |
WOS Subject | Physics, Mathematical |
Funding Project | National Key RD Program of China[2017YFB0202801] ; National Natural Science Foundation of China[11672298] ; National Natural Science Foundation of China[11432014] ; National Natural Science Foundation of China[11790292] ; Strategic Priority Research Program (B) of the Chinese Academy of Sciences[XDB22040501] |
Funding Organization | National Key RD Program of China ; National Natural Science Foundation of China ; Strategic Priority Research Program (B) of the Chinese Academy of Sciences |
Classification | 一类 |
Ranking | 1 |
Contributor | Xiao P(肖攀) |
Citation statistics | |
Document Type | 期刊论文 |
Identifier | http://dspace.imech.ac.cn/handle/311007/84828 |
Collection | 非线性力学国家重点实验室 |
Affiliation | 1.Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China; 2.Univ Florida, Dept Mech & Aerosp Engn, Gainesville, FL 32611 USA; 3.Beihang Univ, Sch Phys & Nucl Energy Engn, Beijing 100191, Peoples R China |
Recommended Citation GB/T 7714 | Shuang F,Xiao P,Bai YL,et al. Accelerated Molecular Statics Based on Atomic Inertia Effect[J]. COMMUNICATIONS IN COMPUTATIONAL PHYSICS,2020,28,3,:1019-1037.Rp_Au:Xiao P(肖攀) |
APA | Shuang F,Xiao P,Bai YL,&Ke FJ.(2020).Accelerated Molecular Statics Based on Atomic Inertia Effect.COMMUNICATIONS IN COMPUTATIONAL PHYSICS,28(3),1019-1037. |
MLA | Shuang F,et al."Accelerated Molecular Statics Based on Atomic Inertia Effect".COMMUNICATIONS IN COMPUTATIONAL PHYSICS 28.3(2020):1019-1037. |
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