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An Efficient Multigrid Method for Molecular Mechanics Modeling in Atomic Solids

文献类型：期刊论文

作者Chen, Jingrun; Ming, Pingbing
刊名COMMUNICATIONS IN COMPUTATIONAL PHYSICS
出版日期2011-07-01
卷号10期号:1页码:70-89
关键词Multigrid method linear-scaling algorithm Cauchy-Born rule nanoindentation
ISSN号1815-2406
DOI10.4208/cicp.270910.131110a
英文摘要We propose a multigrid method to solve the molecular mechanics model (molecular dynamics at zero temperature). The Cauchy-Born elasticity model is employed as the coarse grid operator and the elastically deformed state as the initial guess of the molecular mechanics model. The efficiency of the algorithm is demonstrated by three examples with homogeneous deformation, namely, one dimensional chain under tensile deformation and aluminum under tension and shear deformations. The method exhibits linear-scaling computational complexity, and is insensitive to parameters arising from iterative solvers. In addition, we study two examples with inhomogeneous deformation: vacancy and nanoindentation of aluminum. The results are still satisfactory while the linear-scaling property is lost for the latter example.
资助项目National Natural Science Foundation of China[10871197] ; National Natural Science Foundation of China[10932011] ; funds for creative research group of China[11021101] ; state center for mathematics and interdisciplinary sciences
WOS研究方向Physics
语种英语
WOS记录号WOS:000298763400004
出版者GLOBAL SCIENCE PRESS
源URL[http://ir.amss.ac.cn/handle/2S8OKBNM/11530]  
专题计算数学与科学工程计算研究所
通讯作者Ming, Pingbing
作者单位Chinese Acad Sci, LSEC, Inst Computat Math & Sci Engn Comp, AMSS, Beijing 100190, Peoples R China
推荐引用方式
GB/T 7714		 Chen, Jingrun,Ming, Pingbing. An Efficient Multigrid Method for Molecular Mechanics Modeling in Atomic Solids[J]. COMMUNICATIONS IN COMPUTATIONAL PHYSICS,2011,10(1):70-89.
APA Chen, Jingrun,&Ming, Pingbing.(2011).An Efficient Multigrid Method for Molecular Mechanics Modeling in Atomic Solids.COMMUNICATIONS IN COMPUTATIONAL PHYSICS,10(1),70-89.
MLA Chen, Jingrun,et al."An Efficient Multigrid Method for Molecular Mechanics Modeling in Atomic Solids".COMMUNICATIONS IN COMPUTATIONAL PHYSICS 10.1(2011):70-89.

入库方式： OAI收割

来源：数学与系统科学研究院

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