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arXiv · 1112.0746

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

B. Langwallner·C. Ortner·E. Süli
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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.

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B. Langwallner, C. Ortner, E. Süli. 2011-12-04. Atomistic-to-Continuum Coupling Approximation of a One-Dimensional Toy Model for Density Functional Theory. https://arxiv.org/abs/1112.0746

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