[{"_id":"45361","publisher":"SAGE Publications","user_id":"75963","status":"public","oa":"1","citation":{"chicago":"Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Thomas Kühne, and Christian Plessl. “Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics.” <i>The International Journal of High Performance Computing Applications</i>, 2023. <a href=\"https://doi.org/10.1177/10943420231177631\">https://doi.org/10.1177/10943420231177631</a>.","short":"R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, The International Journal of High Performance Computing Applications (2023).","ama":"Schade R, Kenter T, Elgabarty H, Lass M, Kühne T, Plessl C. Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. <i>The International Journal of High Performance Computing Applications</i>. Published online 2023. doi:<a href=\"https://doi.org/10.1177/10943420231177631\">10.1177/10943420231177631</a>","bibtex":"@article{Schade_Kenter_Elgabarty_Lass_Kühne_Plessl_2023, title={Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics}, DOI={<a href=\"https://doi.org/10.1177/10943420231177631\">10.1177/10943420231177631</a>}, number={109434202311776}, journal={The International Journal of High Performance Computing Applications}, publisher={SAGE Publications}, author={Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2023} }","mla":"Schade, Robert, et al. “Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics.” <i>The International Journal of High Performance Computing Applications</i>, 109434202311776, SAGE Publications, 2023, doi:<a href=\"https://doi.org/10.1177/10943420231177631\">10.1177/10943420231177631</a>.","apa":"Schade, R., Kenter, T., Elgabarty, H., Lass, M., Kühne, T., &#38; Plessl, C. (2023). Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. <i>The International Journal of High Performance Computing Applications</i>, Article 109434202311776. <a href=\"https://doi.org/10.1177/10943420231177631\">https://doi.org/10.1177/10943420231177631</a>","ieee":"R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, and C. Plessl, “Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics,” <i>The International Journal of High Performance Computing Applications</i>, Art. no. 109434202311776, 2023, doi: <a href=\"https://doi.org/10.1177/10943420231177631\">10.1177/10943420231177631</a>."},"quality_controlled":"1","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"article_number":"109434202311776","main_file_link":[{"url":"https://journals.sagepub.com/doi/10.1177/10943420231177631","open_access":"1"}],"language":[{"iso":"eng"}],"doi":"10.1177/10943420231177631","year":"2023","title":"Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics","author":[{"full_name":"Schade, Robert","last_name":"Schade","orcid":"0000-0002-6268-539","first_name":"Robert","id":"75963"},{"id":"3145","full_name":"Kenter, Tobias","first_name":"Tobias","last_name":"Kenter"},{"id":"60250","full_name":"Elgabarty, Hossam","first_name":"Hossam","last_name":"Elgabarty","orcid":"0000-0002-4945-1481"},{"id":"24135","last_name":"Lass","first_name":"Michael","orcid":"0000-0002-5708-7632","full_name":"Lass, Michael"},{"full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas","id":"49079"},{"id":"16153","full_name":"Plessl, Christian","last_name":"Plessl","first_name":"Christian","orcid":"0000-0001-5728-9982"}],"publication_identifier":{"issn":["1094-3420","1741-2846"]},"publication_status":"published","date_updated":"2023-08-02T15:04:53Z","article_type":"original","date_created":"2023-05-30T09:19:09Z","type":"journal_article","keyword":["Hardware and Architecture","Theoretical Computer Science","Software"],"department":[{"_id":"27"},{"_id":"518"}],"publication":"The International Journal of High Performance Computing Applications","abstract":[{"text":"<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>","lang":"eng"}]}]