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Dataset to support article : 'A universal preconditioner for simulating condensed phase materials'
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Packwood, David, Kermode, James R., Mones, Letif, Bernstein, Noam, Woolley, John, Gould, Nicholas, Ortner, Christoph and Csanyi, Gabor (2016) Dataset to support article : 'A universal preconditioner for simulating condensed phase materials'. [Dataset]
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Archive (ZIP) (Dataset files)
Packwood_et_al_JChemPhys_2016_dataset.zip - Other Download (1262Kb) |
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Plain Text
WRAP_README-dataset.txt - Other Download (3880b) |
Abstract
We introduce a universal sparse preconditioner that accelerates geometry optimisation and saddle point search tasks that are common in the atomic scale simulation of materials. Our preconditioner is based on the neighbourhood structure and we demonstrate the gain in computational efficiency in a wide range of materials that include metals, insulators and molecular solids. The simple structure of the preconditioner means that the gains can be realised in practice not only when using expensive electronic structure models but also for fast empirical potentials. Even for relatively small systems of a few hundred atoms, we observe speedups of a factor of two or more, and the gain grows with system size. An open source Python implementation within the Atomic Simulation Environment is available, offering interfaces to a wide range of atomistic codes.
| Item Type: | Dataset | ||||||
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| Subjects: | Q Science > QA Mathematics Q Science > QC Physics |
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| Divisions: | Faculty of Science > Engineering Faculty of Science > Mathematics Faculty of Science > Physics |
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| Library of Congress Subject Headings (LCSH): | Condensed matter -- Computer simulation | ||||||
| Publisher: | School of Engineering, University of Warwick | ||||||
| Official Date: | 20 April 2016 | ||||||
| Dates: |
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| Status: | Peer Reviewed | ||||||
| Publication Status: | Published | ||||||
| Media of Output: | Multiple files types in zip file | ||||||
| Access rights to Published version: | Open Access | ||||||
| Funder: | Engineering and Physical Sciences Research Council (EPSRC) | ||||||
| Grant number: | EP/J022055/1 (EPSRC), EP/L014742/1 (EPSRC), EP/L027682/1 (EPSRC), EP/J010847/1 (EPSRC), EP/J021377/1 (EPSRC) | ||||||
| Related URLs: | |||||||
| URI: | http://wrap.warwick.ac.uk/id/eprint/78579 |
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