{"year":"2022","external_id":{"arxiv":["2205.14741"]},"_id":"32404","publication":"arXiv:2205.14741","date_updated":"2023-08-02T14:55:35Z","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"type":"preprint","title":"CP2K on the road to exascale","author":[{"full_name":"Kühne, Thomas","id":"49079","first_name":"Thomas","last_name":"Kühne"},{"first_name":"Christian","last_name":"Plessl","full_name":"Plessl, Christian","id":"16153","orcid":"0000-0001-5728-9982"},{"last_name":"Schade","first_name":"Robert","orcid":"0000-0002-6268-539","id":"75963","full_name":"Schade, Robert"},{"full_name":"Schütt, Ole","first_name":"Ole","last_name":"Schütt"}],"date_created":"2022-07-22T08:14:08Z","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"citation":{"ama":"Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. <i>arXiv:220514741</i>. Published online 2022.","ieee":"T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,” <i>arXiv:2205.14741</i>. 2022.","mla":"Kühne, Thomas, et al. “CP2K on the Road to Exascale.” <i>ArXiv:2205.14741</i>, 2022.","chicago":"Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on the Road to Exascale.” <i>ArXiv:2205.14741</i>, 2022.","apa":"Kühne, T., Plessl, C., Schade, R., &#38; Schütt, O. (2022). CP2K on the road to exascale. In <i>arXiv:2205.14741</i>.","bibtex":"@article{Kühne_Plessl_Schade_Schütt_2022, title={CP2K on the road to exascale}, journal={arXiv:2205.14741}, author={Kühne, Thomas and Plessl, Christian and Schade, Robert and Schütt, Ole}, year={2022} }","short":"T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022)."},"status":"public","abstract":[{"text":"The CP2K program package, which can be considered as the swiss army knife of\r\natomistic simulations, is presented with a special emphasis on ab-initio\r\nmolecular dynamics using the second-generation Car-Parrinello method. After\r\noutlining current and near-term development efforts with regards to massively\r\nparallel low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches\r\non how we plan to take full advantage of future low-precision hardware\r\narchitectures are introduced. Our focus here is on combining our submatrix\r\nmethod with the approximate computing paradigm to address the immanent exascale\r\nera.","lang":"eng"}],"language":[{"iso":"eng"}],"main_file_link":[{"url":"https://arxiv.org/abs/2205.14741"}],"user_id":"75963"}