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Simulations in the era of exascale computing

Nature Reviews Materials volume 8, pages 309–313 (2023)Cite this article

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Exascale computers — supercomputers that can perform 1018 floating point operations per second — started coming online in 2022: in the United States, Frontier launched as the first public exascale supercomputer and Aurora is due to open soon; OceanLight and Tianhe-3 are operational in China; and JUPITER is due to launch in 2023 in Europe. Supercomputers offer unprecedented opportunities for modelling complex materials. In this Viewpoint, five researchers working on different types of materials discuss the most promising directions in computational materials science.

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Authors and Affiliations

  1. Princeton Plasma Physics Laboratory, Princeton, NJ, USA

    Choongseok Chang

  2. Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, Oxford, UK

    Volker L. Deringer

  3. Department of Civil, Construction and Environmental Engineering, Center for Engineered Cancer Testbeds, Materials and Nanotechnology Program, North Dakota State University, Fargo, ND, USA

    Kalpana S. Katti

  4. Center for Molecular Modelling, Ghent University, Zwijnaarde, Belgium

    Veronique Van Speybroeck

  5. Department of Materials Science and Engineering, Northwestern University, Evanston, IL, USA

    Christopher M. Wolverton

Authors
  1. Choongseok Chang
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  2. Volker L. Deringer
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  3. Kalpana S. Katti
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  4. Veronique Van Speybroeck
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  5. Christopher M. Wolverton
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Contributions

Choongseok (CS) Chang is the head of the multi-institutional multidisciplinary SciDAC Partnership Center for High-fidelity Boundary Plasma Simulation (HBPS), headquartered at the Princeton Plasma Physics Laboratory (PPPL) at Princeton University, awarded by the DOE Office of Science. He is a fellow of the American Physical Society. Before he joined PPPL, he was a physics professor at KAIST in South Korea and, jointly, a tenured research professor at the Courant Institute of Mathematical Sciences at New York University. His speciality is extreme-scale simulations of complex nonlinear multiscale plasma.

Volker L. Deringer is Associate Professor of Theoretical and Computational Inorganic Chemistry at the University of Oxford. His group’s research aims at understanding the connections between atomic-scale structure and properties in complex (often, amorphous) materials, driven by emerging machine-learning approaches.

Kalpana S. Katti is a University Distinguished Professor at North Dakota State University and the director of the Center for Engineered Cancer Testbeds. Her primary area of research is in tissue engineering, cancer scaffolds and biomimetics, and her group introduced new engineered nanoclay nanocomposites for biomedical applications.

Veronique Van Speybroeck is full professor at Ghent University in the field of molecular modelling and head of the Center for Molecular Modelling. She has a record of contributions in the field of modelling nanoporous materials for catalysis and adsorption, such as zeolites, metal–organic frameworks and covalent organic frameworks, and she developed methods to determine first-principle kinetics and molecular dynamics simulations of complex chemical transformations in nanoporous materials. Recently, she has been exploring methods to also model spatially extended nanostructured materials in her endeavour to model materials and processes as realistically as possible.

Christopher M. Wolverton is the Jerome B. Cohen Professor of Materials Science and Engineering at Northwestern University. His group’s research is centred on computational materials science, and specifically first-principles quantum-mechanical simulation tools, and on the use of machine-learning tools to explore materials datasets and discover new materials.

Corresponding authors

Correspondence to Choongseok Chang, Volker L. Deringer, Kalpana S. Katti, Veronique Van Speybroeck or Christopher M. Wolverton.

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Chang, C., Deringer, V.L., Katti, K.S. et al. Simulations in the era of exascale computing. Nat Rev Mater 8, 309–313 (2023). https://doi.org/10.1038/s41578-023-00540-6

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