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 ISSN 0021-9606.

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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
Subjects:	Q Science > QA Mathematics Q Science > QC Physics
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
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
Dates:	Date Event April 2016 Published 26 April 2016 Available 5 April 2016 Accepted 3 February 2016 Submitted
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 (Creative Commons)
Date of first compliant deposit:	15 April 2016
Date of first compliant Open Access:	2 August 2016
RIOXX Funder/Project Grant:	Project/Grant ID RIOXX Funder Name Funder ID EP/J022055/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266 EP/L014742/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266 EP/L027682/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266 EP/J010847/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266 EP/J021377/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266 DE-AC02-06CH11357 Great Britain. Department of the Environment https://viaf.org/viaf/127761923 UNSPECIFIED Office of Naval Research http://dx.doi.org/10.13039/100000006 335120 H2020 European Institute of Innovation and Technology http://dx.doi.org/10.13039/100010686
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