Journal article icon

Journal article

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 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.
Publication status:
Published

Actions


Access Document


Publisher copy:
10.1137/110857787

Authors


Langwallner, B More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Mathematical Inst
Journal:
MULTISCALE MODELING and SIMULATION
Volume:
11
Issue:
1
Pages:
59-91
Publication date:
2011-12-04
DOI:
EISSN:
1540-3467
ISSN:
1540-3459
URN:
uuid:17d5cf8a-dace-4101-827c-4750c8e5ba53
Source identifiers:
216197
Local pid:
pubs:216197
Language:
English
Keywords:

Terms of use


Metrics



If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP