Atomistic-to-Continuum Coupling Approximation of a One-Dimensional Toy Model for Density Functional Theory

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 attentio...

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Veröffentlicht in:arXiv.org 2011-12
Hauptverfasser: Langwallner, B, Ortner, C, Süli, E
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:2331-8422