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Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra
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Hine, Nicholas, Haynes, Peter D., Mostofi, Arash A. and Payne, Mike C. (2010) Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra. Journal of Chemical Physics, 133 (11). 114111 . doi:10.1063/1.3492379 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.3492379
Abstract
We present calculations of formation energies of defects in an ionic solid (Al(2)O(3)) extrapolated to the dilute limit, corresponding to a simulation cell of infinite size. The large-scale calculations required for this extrapolation are enabled by developments in the approach to parallel sparse matrix algebra operations, which are central to linear-scaling density-functional theory calculations. The computational cost of manipulating sparse matrices, whose sizes are determined by the large number of basis functions present, is greatly improved with this new approach. We present details of the sparse algebra scheme implemented in the ONETEP code using hierarchical sparsity patterns, and demonstrate its use in calculations on a wide range of systems, involving thousands of atoms on hundreds to thousands of parallel processes.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QD Chemistry | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Library of Congress Subject Headings (LCSH): | Density functionals, Matrices | ||||
Journal or Publication Title: | Journal of Chemical Physics | ||||
Publisher: | American Institute of Physics | ||||
ISSN: | 0021-9606 | ||||
Official Date: | 2010 | ||||
Dates: |
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Volume: | 133 | ||||
Number: | 11 | ||||
Article Number: | 114111 | ||||
DOI: | 10.1063/1.3492379 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Date of first compliant deposit: | 4 April 2016 | ||||
Date of first compliant Open Access: | 4 April 2016 | ||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC), Royal Society (Great Britain), Research Councils UK (RCUK) | ||||
Grant number: | EP/G055882/1 (EPSRC) |
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