Skip to content Skip to navigation
University of Warwick
  • Study
  • |
  • Research
  • |
  • Business
  • |
  • Alumni
  • |
  • News
  • |
  • About

University of Warwick
Publications service & WRAP

Highlight your research

  • WRAP
    • Home
    • Search WRAP
    • Browse by Warwick Author
    • Browse WRAP by Year
    • Browse WRAP by Subject
    • Browse WRAP by Department
    • Browse WRAP by Funder
    • Browse Theses by Department
  • Publications Service
    • Home
    • Search Publications Service
    • Browse by Warwick Author
    • Browse Publications service by Year
    • Browse Publications service by Subject
    • Browse Publications service by Department
    • Browse Publications service by Funder
  • Help & Advice
University of Warwick

The Library

  • Login
  • Admin

A universal preconditioner for simulating condensed phase materials

Tools
- Tools
+ Tools

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

[img]
Preview
PDF
WRAP_1.4947024.pdf - Published Version - Requires a PDF viewer.
Available under License Creative Commons Attribution 4.0.

Download (1265Kb) | Preview
[img] PDF
WRAP_1470235-es-150416-manuscript.pdf - Accepted Version
Embargoed item. Restricted access to Repository staff only - Requires a PDF viewer.

Download (453Kb)
Official URL: http://dx.doi.org/10.1063/1.4947024

Request Changes to record.

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:
DateEvent
April 2016Published
26 April 2016Available
5 April 2016Accepted
3 February 2016Submitted
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
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
EP/J022055/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/L014742/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/L027682/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/J010847/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/J021377/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
DE-AC02-06CH11357Great Britain. Department of the Environmenthttps://viaf.org/viaf/127761923
UNSPECIFIEDOffice of Naval Researchhttp://dx.doi.org/10.13039/100000006
335120H2020 European Institute of Innovation and Technologyhttp://dx.doi.org/10.13039/100010686
Adapted As:
Related URLs:
  • Related dataset

Request changes or add full text files to a record

Repository staff actions (login required)

View Item View Item
twitter

Email us: wrap@warwick.ac.uk
Contact Details
About Us