Geometry Equilibration of Crystalline Defects in Quantum and Atomistic Descriptions

TL;DR

This paper introduces a rigorous variational framework for modeling the geometry equilibration of crystalline defects, extending previous work to include infinite-range interactions such as quantum chemistry potentials.

Contribution

It extends existing models by incorporating infinite-range interactions, including quantum chemistry-based potentials, and provides sharp decay estimates for defect configurations.

Findings

Established a variational framework for defect equilibration.

Proved decay estimates for equilibrium configurations.

Extended prior models to include quantum chemistry interactions.

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.