Uniform accuracy of the quasicontinuum method

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.

©2006 The American Physical Society