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Materials and molecular modelling at the Exascale

Keal, Thomas, Elena, Alin-Marin, Stoneham, Karen, Probert, Matt, Cucinotta, Clotilde, Logsdail, Andrew ORCID:, Zen, Andrea, Hasnip, Phil, Bush, Ian, Watkins, Matthew, Alfe, Dario, Skylaris, Chris-Kriton, Curchod, Basile, Cai, Qiong and Woodley, Scott 2022. Materials and molecular modelling at the Exascale. Computing in Science and Engineering 24 (1) , pp. 36-45. 10.1109/MCSE.2022.3141328

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Progression of computational resources towards exascale computing makes possible simulations of unprecedented accuracy and complexity in the fields of materials and molecular modelling (MMM), allowing high fidelity in silico experiments on complex materials of real technological interest. However, this presents demanding challenges for the software used, especially the exploitation of the huge degree of parallelism available on exascale hardware, and the associated problems of developing effective workflows and data management on such platforms. As part of the UKs ExCALIBUR exascale computing initiative, the UK-led MMM Design and Development Working Group has worked with the broad MMM community to identify a set of high priority application case studies which will drive future exascale software developments. We present an overview of these case studies, categorized by the methodological challenges which will be required to realize them on exascale platforms, and discuss the exascale requirements, software challenges and impact of each application area.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Cardiff Catalysis Institute (CCI)
Publisher: Institute of Electrical and Electronics Engineers
ISSN: 1521-9615
Funders: EPSRC
Date of First Compliant Deposit: 9 March 2022
Date of Acceptance: 7 January 2022
Last Modified: 18 Nov 2023 02:16

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