Sharp uniform convergence rate of the supercell approximation of a crystalline defect

Julian Braun; Christoph Ortner

doi:10.1137/18M122830X

Sharp uniform convergence rate of the supercell approximation of a crystalline defect

Julian Braun
, Christoph Ortner

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	279-297
Number of pages	19
Journal	SIAM Journal on Numerical Analysis
Volume	58
Issue number	1
DOIs	https://doi.org/10.1137/18M122830X
Publication status	Published - Jan 2020

Keywords

Crystalline defect
Supercell approximation
Uniform convergence

ASJC Scopus subject areas

Numerical Analysis
Computational Mathematics
Applied Mathematics

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10.1137/18M122830X

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title = "Sharp uniform convergence rate of the supercell approximation of a crystalline defect",

abstract = "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.",

keywords = "Crystalline defect, Supercell approximation, Uniform convergence",

author = "Julian Braun and Christoph Ortner",

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year = "2020",

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doi = "10.1137/18M122830X",

language = "English",

volume = "58",

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AU - Ortner, Christoph

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AB - 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.

KW - Crystalline defect

KW - Supercell approximation

KW - Uniform convergence

UR - https://www.scopus.com/pages/publications/85079738837

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DO - 10.1137/18M122830X

M3 - Article

AN - SCOPUS:85079738837

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EP - 297

JO - SIAM Journal on Numerical Analysis

JF - SIAM Journal on Numerical Analysis

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Sharp uniform convergence rate of the supercell approximation of a crystalline defect

Abstract

Keywords

ASJC Scopus subject areas

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