Simulations in the era of exascale computing.

ABSTRACT

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.