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Domain decomposition of the two-temperature model in ᴅʟ_ᴘᴏʟʏ_4

Seaton, MA; Todorov, IT; Daraszewicz, SL; Khara, GS; Duffy, DM; (2018) Domain decomposition of the two-temperature model in ᴅʟ_ᴘᴏʟʏ_4. Molecular Simulation 10.1080/08927022.2018.1511902. (In press). Green open access

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Abstract

Including the effects of excited electrons in classical simulations, at the level of the two-temperature model, involves the coupling of a grid-based finite-difference solver for a heat diffusion equation and classical molecular dynamics simulations with an inhomogeneous thermostat. Simulation of large systems requires domain decomposition of both particle-based and grid-based techniques. Starting with the CCP5 flagship code dl_poly_4 as the domain-decomposed molecular dynamics code, we devised a method to divide up temperature grids among processor cores in a similar fashion, including the appropriate communications between cores to deal with boundaries between grid divisions. This article gives the outline of how the domain decomposition of the temperature grids was achieved, as well as some example applications of the two-temperature model implementation in dl_poly_4.

Type: Article
Title: Domain decomposition of the two-temperature model in ᴅʟ_ᴘᴏʟʏ_4
Open access status: An open access version is available from UCL Discovery
DOI: 10.1080/08927022.2018.1511902
Publisher version: http://dx.doi.org/10.1080/08927022.2018.1511902
Language: English
Additional information: © 2018, © 2018 Informa UK Limited, trading as Taylor & Francis Group. This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: dl_poly, domain decomposition, molecular dynamics, two-temperature model, finite difference method
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: https://discovery.ucl.ac.uk/id/eprint/10059824
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