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An Efficient Multigrid Method for Molecular Mechanics Modeling in Atomic Solids

Published online by Cambridge University Press:  20 August 2015

Jingrun Chen*
Institute of Computational Mathematics and Scientific/Engineering Computing, AMSS, Chinese Academy of Sciences, Beijing 100190, China
Pingbing Ming*
LSEC, Institute of Computational Mathematics and Scientific/Engineering Computing, AMSS, Chinese Academy of Sciences, Beijing 100190, China
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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.

Research Article
Copyright © Global Science Press Limited 2011

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