Atomistic-to-Continuum Coupling Approximation of a One-Dimensional Toy Model for Density Functional Theory
Numerical Analysis
2011-12-06 v1 Analysis of PDEs
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.
Cite
@article{arxiv.1112.0746,
title = {Atomistic-to-Continuum Coupling Approximation of a One-Dimensional Toy Model for Density Functional Theory},
author = {B. Langwallner and C. Ortner and E. Süli},
journal= {arXiv preprint arXiv:1112.0746},
year = {2011}
}