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Uniform Accuracy of the Quasicontinuum Method

Published online by Cambridge University Press:  26 February 2011

Jerry Yang
Affiliation:
Princeton University
Jianfeng Lu
Affiliation:
Princeton University
E. Weinan
Affiliation:
Princeton University
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Abstract

Format

This is a copy of the slides presented at the meeting but not formally written up for the volume.

Abstract

The accuracy of the quasicontinuum method is studied by reformulating the summation rules in terms of reconstruction schemes for the local atomic environment of the representative atoms. The necessary and sufficient condition for uniform first order accuracy and consequently the elimination of the “ghost force” is formulated in terms of the reconstruction schemes. The quasi-nonlocal approach is discussed as a special case of this condition. Examples of reconstruction schemes that satisfy this condition are presented. Transition between atom-based and element-based summation rules are studied.

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Slide Presentations
Copyright
Copyright © Materials Research Society 2006

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