Sharp Uniform Convergence Rate of the Supercell Approximation of a Crystalline Defect
arXiv:1811.0874112 citationsh-index: 37
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Provides rigorous error bounds for atomistic simulations of defects, relevant to computational materials science.
Proved a sharp convergence rate for periodic supercell approximation of isolated point defects in crystalline solids, specifically for uniform convergence of discrete strains.
We consider the geometry relaxation of an isolated point defect embedded in a homogeneous crystalline solid, within an atomistic description. We prove a sharp convergence rate for a periodic supercell approximation with respect to uniform convergence of the discrete strains.