Quasicontinuum Method

This work develops a multiscale modeling framework for defects in crystals with general geometries and boundary conditions in which ionic interactions are important, with potential application to, e.g., ionic solids and electric field interactions …

In this work, we present our continuum limit calculations of electrical interactions in ionic crystals and dielectrics. Continuum limit calculations serve two main purposes. First, they give an idea of how the macroscopic behavior of the material is …