Chang Choongseok, Deringer Volker L, Katti Kalpana S, Van Speybroeck Veronique, Wolverton Christopher M
Princeton Plasma Physics Laboratory, Princeton, NJ USA.
Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, Oxford, UK.
Nat Rev Mater. 2023;8(5):309-313. doi: 10.1038/s41578-023-00540-6. Epub 2023 Mar 13.
Exascale computers - supercomputers that can perform 10 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.
百亿亿次超级计算机——每秒能够执行10次浮点运算的超级计算机——于2022年开始上线运行：在美国，“前沿”号作为首台公开的百亿亿次超级计算机投入使用，“极光”号也即将启用；“海光”号和“天河三号”在中国投入运行；“木星”号将于2023年在欧洲推出。超级计算机为复杂材料建模提供了前所未有的机遇。在本观点文章中，五位从事不同类型材料研究的科研人员探讨了计算材料科学中最具前景的方向。
