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

Journal article

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.

Authors: Langwallner, B; Ortner, C; Süli, E

• Publication status: Published
• Journal: MULTISCALE MODELING and SIMULATION
• Volume: 11
• Issue: 1
• Pages: 59-91
• Publication date: 2011-12-04
• DOI: 10.1137/110857787
• EISSN: 1540-3467
• ISSN: 1540-3459
• Language: English
• Keywords: math.AP; math.NA; 65N12, 65N15, 70C20