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Atomistic-to-continuum coupling approximation of a one-dimensional toy model for density functional theory
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Langwallner, Bernhard, Ortner, Christoph and Süli, Endre (2011) Atomistic-to-continuum coupling approximation of a one-dimensional toy model for density functional theory. Working Paper. ArXiv e-prints. ArXiv e-prints (No.1112.0746v1).
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Official URL: http://arxiv.org/pdf/1112.0746v1.pdf
Abstract
We consider an atomistic model defined through an interaction field satisfying a variational principle, and 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: | Working or Discussion Paper (Working Paper) | ||||
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Subjects: | Q Science > QA Mathematics | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Mathematics | ||||
Series Name: | ArXiv e-prints | ||||
Publisher: | ArXiv e-prints | ||||
Official Date: | 4 December 2011 | ||||
Dates: |
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Number: | No.1112.0746v1 | ||||
Number of Pages: | 30 | ||||
Institution: | University of Warwick | ||||
Status: | Not Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Open Access (Creative Commons) | ||||
Funder: | EPSRC | ||||
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