Geometry Equilibration of Crystalline Defects in Quantum and Atomistic Descriptions
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.
- Publication:
-
arXiv e-prints
- Pub Date:
- September 2017
- DOI:
- 10.48550/arXiv.1709.02770
- arXiv:
- arXiv:1709.02770
- Bibcode:
- 2017arXiv170902770C
- Keywords:
-
- Mathematics - Numerical Analysis;
- 65L20;
- 65L70;
- 70C20;
- 74G40;
- 74G65
- E-Print:
- 71 pages, 4 figures