A homogenization analysis of the field theoretic approach to the quasi-continuum method

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 numerical coarse-graining of various fields in the quasi-continuum reduction of field theories by taking the homogenization limit. 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. (C) 2011 Elsevier Ltd. All rights reserved.