%0 Journal Article
%T An analysis of the field theoretic approach to the quasi-continuum method
%A Vikram Gavini
%A Liping Liu
%J Mathematics
%D 2010
%I arXiv
%R 10.1016/j.jmps.2011.04.020
%X Using the orbital-free density functional theory as a model theory, we present an analysis of the field theoretic approach to quasi-continuum method. In particular, by perturbation method and multiple scale analysis, we provide a formal justification for the validity of the coarse-graining of various fields, which is central to the quasi-continuum reduction of field theories. Further, we derive the homogenized equations that govern the behavior of electronic fields in regions of smooth deformations. Using Fourier analysis, we determine the far-field solutions for these fields in the presence of local defects, and subsequently estimate cell-size effects in computed defect energies.
%U http://arxiv.org/abs/1012.2334v1