@Article{CiCP-10-70,
author = {},
title = {An Efficient Multigrid Method for Molecular Mechanics Modeling in Atomic Solids},
journal = {Communications in Computational Physics},
year = {2011},
volume = {10},
number = {1},
pages = {70--89},
abstract = {<p style="text-align: justify;">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.</p>},
issn = {1991-7120},
doi = {https://doi.org/10.4208/cicp.270910.131110a},
url = {http://global-sci.org/intro/article_detail/cicp/7435.html}
}