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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) A universal preconditioner for simulating condensed phase materials. Journal of Chemical Physics, 144 (16). 164109. doi:10.1063/1.4947024
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Official URL: http://dx.doi.org/10.1063/1.4947024
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: | Journal Article | |||||||||||||||||||||||||||
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| Subjects: | Q Science > QA Mathematics Q Science > QC Physics |
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| Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering Faculty of Science, Engineering and Medicine > Science > Mathematics Faculty of Science, Engineering and Medicine > Science > Physics |
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| Library of Congress Subject Headings (LCSH): | Condensed matter, Condensed matter--Simulation methods, Mathematical optimization | |||||||||||||||||||||||||||
| Journal or Publication Title: | Journal of Chemical Physics | |||||||||||||||||||||||||||
| Publisher: | American Institute of Physics | |||||||||||||||||||||||||||
| ISSN: | 0021-9606 | |||||||||||||||||||||||||||
| Official Date: | April 2016 | |||||||||||||||||||||||||||
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| Volume: | 144 | |||||||||||||||||||||||||||
| Number: | 16 | |||||||||||||||||||||||||||
| Article Number: | 164109 | |||||||||||||||||||||||||||
| DOI: | 10.1063/1.4947024 | |||||||||||||||||||||||||||
| Status: | Peer Reviewed | |||||||||||||||||||||||||||
| Publication Status: | Published | |||||||||||||||||||||||||||
| Access rights to Published version: | Open Access | |||||||||||||||||||||||||||
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