@article{45361,
  abstract     = {{<jats:p> The non-orthogonal local submatrix method applied to electronic structure–based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32-mixed floating-point arithmetic when using 4400 NVIDIA A100 GPUs of the Perlmutter system. This is enabled by a modification of the original method that pushes the sustained fraction of the peak performance to about 80%. Example calculations are performed for SARS-CoV-2 spike proteins with up to 83 million atoms. </jats:p>}},
  author       = {{Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Kühne, Thomas and Plessl, Christian}},
  issn         = {{1094-3420}},
  journal      = {{The International Journal of High Performance Computing Applications}},
  keywords     = {{Hardware and Architecture, Theoretical Computer Science, Software}},
  publisher    = {{SAGE Publications}},
  title        = {{{Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics}}},
  doi          = {{10.1177/10943420231177631}},
  year         = {{2023}},
}