Uniform Accuracy of the Quasicontinuum Method

By Zhijian Yang Jerry. MRS Online Proceedings Library, 2006

152 citations recorded by the source corpus.

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.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry, Mechanics of Materials

View Paper: https://www.semanticscholar.org/paper/48bbc9b42b50be441f19f73a857e948b9b47e3d4

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In Atomic and Molecular Physics, and Optics

In Materials Chemistry

In Mechanics of Materials

Citations in the corpus

A unified framework and performance benchmark of fourteen multiscale atomistic/continuum coupling methods (2009, background): “Later, a more general reconstruction scheme was proposed in [14], but it is still not clear how to generalize this approach beyond a planar interface within a crystal.”
Hybrid atomistic simulation methods for materials systems (2009, background): “are called ‘ghost forces’ [14] in the quasicontinuum [15]”