Geometry Equilibration of Crystalline Defects in Quantum and Atomistic Descriptions
arXiv:1709.02770
Abstract
We develop a rigorous framework for modelling the geometry equilibration of crystalline defects. We formulate the equilibration of crystal defects as a variational problems on a discrete energy space and establish qualitatively sharp far-field decay estimates for the equilibrium configuration. This work extends Ehrlacher, Ortner, Shapeev (2016) by admitting infinite-range interaction which in particular includes some quantum chemistry based interatomic potentials.
71 pages, 4 figures