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国际多尺度计算工程期刊
影响因子: 1.016 5年影响因子: 1.194 SJR: 0.452 SNIP: 0.68 CiteScore™: 1.18

ISSN 打印: 1543-1649
ISSN 在线: 1940-4352

国际多尺度计算工程期刊

DOI: 10.1615/IntJMultCompEng.v4.i5-6.60
pages 647-662

Error Control for Molecular Statics Problems

Serge Prudhomme
The University of Texas at Austin
Paul T. Bauman
Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, TX 78712
J. Tinsley Oden
Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, TX 78712, USA

ABSTRACT

In this paper, we present an extension of goal-oriented error estimation and adaptation to the simulation of multiscale problems of molecular statics. Computable error estimates for the quasicontinuum method are developed with respect to specific quantities of interest, and an adaptive strategy based on these estimates is proposed for error control. The theoretical results are illustrated on a nanoindentation problem in which the quantity of interest is the force acting on the indenter. The promising capability of such error estimates and adaptive procedure for the solution of multiscale problems is demonstrated on numerical examples.


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