Name
Title | ||
|---|---|---|
Atomistic-to-Continuum Coupling Approximation of a One-Dimensional Toy Model for Density Functional Theory. |
Abstract | ||
|---|---|---|
We consider an atomistic model defined through an interaction field satisfying a variational principle and which 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. |
Year | DOI | Venue |
|---|---|---|
2013 | 10.1137/110857787 | MULTISCALE MODELING & SIMULATION |
Keywords | Field | DocType |
atomistic models,quasicontinuum method,coarse graining | Statistical physics,Boundary value problem,Toy model,Coupling,Continuum (design consultancy),Variational principle,Density functional theory,Granularity,Mathematics | Journal |
Volume | Issue | ISSN |
11 | 1 | 1540-3459 |
Citations | PageRank | References |
0 | 0.34 | 2 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| B. Langwallner | 1 | 0 | 0.34 |
| Christoph Ortner | 2 | 74 | 16.77 |
| Endre Süli | 3 | 328 | 58.72 |