Geometry Equilibration of Crystalline Defects in Quantum and Atomistic Descriptions
Numerical Analysis
2018-10-16 v3
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.
Keywords
Cite
@article{arxiv.1709.02770,
title = {Geometry Equilibration of Crystalline Defects in Quantum and Atomistic Descriptions},
author = {Huajie Chen and Faizan Q. Nazar and Christoph Ortner},
journal= {arXiv preprint arXiv:1709.02770},
year = {2018}
}
Comments
71 pages, 4 figures