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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| Format: | Journal article |
| Language: | English |
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2011
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| _version_ | 1797055755885477888 |
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| author | Langwallner, B Ortner, C Süli, E |
| author_facet | Langwallner, B Ortner, C Süli, E |
| author_sort | Langwallner, B |
| collection | OXFORD |
| description | 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. |
| first_indexed | 2024-03-06T19:14:20Z |
| format | Journal article |
| id | oxford-uuid:17d5cf8a-dace-4101-827c-4750c8e5ba53 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T19:14:20Z |
| publishDate | 2011 |
| record_format | dspace |
| spelling | oxford-uuid:17d5cf8a-dace-4101-827c-4750c8e5ba532022-03-26T10:39:44ZAtomistic-to-Continuum Coupling Approximation of a One-Dimensional Toy Model for Density Functional TheoryJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:17d5cf8a-dace-4101-827c-4750c8e5ba53EnglishSymplectic Elements at Oxford2011Langwallner, BOrtner, CSüli, EWe 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. |
| spellingShingle | Langwallner, B Ortner, C Süli, E Atomistic-to-Continuum Coupling Approximation of a One-Dimensional Toy Model for Density Functional Theory |
| title | Atomistic-to-Continuum Coupling Approximation of a One-Dimensional Toy
Model for Density Functional Theory |
| title_full | Atomistic-to-Continuum Coupling Approximation of a One-Dimensional Toy
Model for Density Functional Theory |
| title_fullStr | Atomistic-to-Continuum Coupling Approximation of a One-Dimensional Toy
Model for Density Functional Theory |
| title_full_unstemmed | Atomistic-to-Continuum Coupling Approximation of a One-Dimensional Toy
Model for Density Functional Theory |
| title_short | Atomistic-to-Continuum Coupling Approximation of a One-Dimensional Toy
Model for Density Functional Theory |
| title_sort | atomistic to continuum coupling approximation of a one dimensional toy model for density functional theory |
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