Materials and Molecular Modelling at the Exascale

Thomas Keal, Alin-Marin Elena, Karen Stoneham, Matt Probert, Clotilde Cucinotta, Andrea Zen, Philip James Hasnip, Ian Bush, Matthew Watkins, Dario Alfe, Chris-Kriton Skylaris, Basile Curchod, Qiong Cai, Scott Woodley

Research output: Contribution to journalArticlepeer-review


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.
Original languageEnglish
Pages (from-to)36-45
Number of pages10
JournalComputing in Science & Engineering
Issue number1
Publication statusPublished - 7 Jan 2022

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