Physics – Mathematical Physics
Scientific paper
2010-12-10
Physics
Mathematical Physics
26 pages, 1 figure
Scientific paper
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.
Gavini Vikram
Liu Liping
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