On assessing the accuracy of defect free energy computations
File(s)DDO-M2AN.pdf (499.89 KB)
Accepted version
Author(s)
Dobson, Matthew
Hong Duong, Manh
Ortner, Christoph
Type
Journal Article
Abstract
We develop a rigorous error analysis for coarse-graining of defect-formation free energy. For
a one-dimensional constrained atomistic system, we establish the thermodynamic limit of the defectformation free energy and obtain explicitly the rate of convergence. We then construct a sequence of
coarse-grained energies with the same rate but significantly reduced computational cost. We illustrate
our analytical results through explicit computations for the case of harmonic potentials and through
numerical simulations.
a one-dimensional constrained atomistic system, we establish the thermodynamic limit of the defectformation free energy and obtain explicitly the rate of convergence. We then construct a sequence of
coarse-grained energies with the same rate but significantly reduced computational cost. We illustrate
our analytical results through explicit computations for the case of harmonic potentials and through
numerical simulations.
Date Issued
2018-07-01
Date Acceptance
2017-09-28
Citation
ESAIM: Mathematical Modelling and Numerical Analysis, 2018, 52 (4), pp.1315-1352
ISSN
0764-583X
Publisher
EDP Sciences
Start Page
1315
End Page
1352
Journal / Book Title
ESAIM: Mathematical Modelling and Numerical Analysis
Volume
52
Issue
4
Copyright Statement
© 2018 EDP Sciences and S.M.A.I. The original publication is available at www.esaim-m2an.org.
Subjects
0102 Applied Mathematics
0103 Numerical and Computational Mathematics
Numerical & Computational Mathematics
Publication Status
Published
Date Publish Online
2018-09-28