Langwallner, Bernhard, Ortner, Christoph and Süli, Endre (2013) Atomistic-to-continuum coupling approximation of a one-dimensional toy model for density functional theory. Multiscale Modeling & Simulation, Volume 11 (Number 1). pp. 59-91. doi:10.1137/110857787 ISSN 1540-3459.

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Abstract

We consider an atomistic model defined through an interaction field satisfying a variational principle and which can therefore be considered a toy model of (orbital-free) density functional theory. We investigate atomistic-to-continuum coupling mechanisms for this atomistic model, paying special attention to the dependence of the atomistic subproblem on the atomistic region boundary and the boundary conditions. We rigorously prove first-order error estimates for two related coupling mechanisms.

Item Type:	Journal Article
Subjects:	Q Science > QA Mathematics T Technology > TA Engineering (General). Civil engineering (General)
Divisions:	Faculty of Science, Engineering and Medicine > Science > Mathematics
Library of Congress Subject Headings (LCSH):	Multiscale modeling, Continuum mechanics
Journal or Publication Title:	Multiscale Modeling & Simulation
Publisher:	Society for Industrial and Applied Mathematics
ISSN:	1540-3459
Official Date:	2013
Dates:	Date Event 2013 Published
Volume:	Volume 11
Number:	Number 1
Page Range:	pp. 59-91
DOI:	10.1137/110857787
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
Date of first compliant deposit:	24 December 2015
Date of first compliant Open Access:	24 December 2015
Funder:	Engineering and Physical Sciences Research Council (EPSRC)

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