Accession Number:

ADA446319

Title:

Error Control for Molecular Statics Problems

Descriptive Note:

Corporate Author:

TEXAS UNIV AT AUSTIN

Report Date:

2005-08-11

Pagination or Media Count:

25.0

Abstract:

In this paper, we present an extension of goal-oriented error estimation and adaptation to the simulation of multi-scale 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 upon 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 multi-scale problems is demonstrated on numerical examples.

Subject Categories:

  • Numerical Mathematics
  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE