Geometry Equilibration of Crystalline Defects in Quantum and Atomistic Descriptions

2017/09/08 by Chen, Huajie, Nazar, Faizan Q., Ortner, Christoph · 2 citations
#65L20 #65L70 #70C20 #74G40 #74G65 #FOS: Mathematics #Numerical Analysis (math.NA)

paper · doi:10.48550/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.

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• Decay of Interatomic Force Constants in the Reduced Hartree-Fock Model
• Higher-Order Boundary Conditions for Atomistic Dislocation Simulations

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