An Efficient Multigrid Method for Molecular Mechanics Modeling in Atomic Solids

doi:10.4208/cicp.270910.131110a

	An Efficient Multigrid Method for Molecular Mechanics Modeling in Atomic Solids
	Chen, Jingrun; Ming, Pingbing
	2011-07-01
发表期刊	COMMUNICATIONS IN COMPUTATIONAL PHYSICS
ISSN	1815-2406
卷号	10 期号:1 页码:70-89
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.
关键词	Multigrid method linear-scaling algorithm Cauchy-Born rule nanoindentation
DOI	10.4208/cicp.270910.131110a
语种	英语
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
WOS类目	Physics, Mathematical
WOS记录号	WOS:000298763400004
出版者	GLOBAL SCIENCE PRESS
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/11531
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.