Atomistic-to-continuum coupling approximation of a one-dimensional toy model for density functional theory
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).Full text not available from this repository.
Official URL: http://arxiv.org/pdf/1112.0746v1.pdf
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)|
|Subjects:||Q Science > QA Mathematics|
|Divisions:||Faculty of Science > Mathematics|
|Series Name:||ArXiv e-prints|
|Official Date:||4 December 2011|
|Number of Pages:||30|
|Status:||Not Peer Reviewed|
|Access rights to Published version:||Open Access|
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