[{"publication":"Parallel Computing","language":[{"iso":"eng"}],"keyword":["Artificial Intelligence","Computer Graphics and Computer-Aided Design","Computer Networks and Communications","Hardware and Architecture","Theoretical Computer Science","Software"],"year":"2022","quality_controlled":"1","title":"Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms","date_created":"2022-10-11T08:17:02Z","publisher":"Elsevier BV","status":"public","type":"journal_article","article_number":"102920","department":[{"_id":"613"},{"_id":"27"},{"_id":"518"}],"user_id":"75963","_id":"33684","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"intvolume":"       111","citation":{"apa":"Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst, H., Mohr, S., Hutter, J., Kühne, T., &#38; Plessl, C. (2022). Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. <i>Parallel Computing</i>, <i>111</i>, Article 102920. <a href=\"https://doi.org/10.1016/j.parco.2022.102920\">https://doi.org/10.1016/j.parco.2022.102920</a>","mla":"Schade, Robert, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” <i>Parallel Computing</i>, vol. 111, 102920, Elsevier BV, 2022, doi:<a href=\"https://doi.org/10.1016/j.parco.2022.102920\">10.1016/j.parco.2022.102920</a>.","bibtex":"@article{Schade_Kenter_Elgabarty_Lass_Schütt_Lazzaro_Pabst_Mohr_Hutter_Kühne_et al._2022, title={Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms}, volume={111}, DOI={<a href=\"https://doi.org/10.1016/j.parco.2022.102920\">10.1016/j.parco.2022.102920</a>}, number={102920}, journal={Parallel Computing}, publisher={Elsevier BV}, author={Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Schütt, Ole and Lazzaro, Alfio and Pabst, Hans and Mohr, Stephan and Hutter, Jürg and Kühne, Thomas and et al.}, year={2022} }","short":"R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022).","ieee":"R. Schade <i>et al.</i>, “Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms,” <i>Parallel Computing</i>, vol. 111, Art. no. 102920, 2022, doi: <a href=\"https://doi.org/10.1016/j.parco.2022.102920\">10.1016/j.parco.2022.102920</a>.","chicago":"Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” <i>Parallel Computing</i> 111 (2022). <a href=\"https://doi.org/10.1016/j.parco.2022.102920\">https://doi.org/10.1016/j.parco.2022.102920</a>.","ama":"Schade R, Kenter T, Elgabarty H, et al. Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. <i>Parallel Computing</i>. 2022;111. doi:<a href=\"https://doi.org/10.1016/j.parco.2022.102920\">10.1016/j.parco.2022.102920</a>"},"publication_identifier":{"issn":["0167-8191"]},"publication_status":"published","doi":"10.1016/j.parco.2022.102920","main_file_link":[{"open_access":"1","url":"https://www.sciencedirect.com/science/article/pii/S0167819122000242"}],"volume":111,"author":[{"first_name":"Robert","last_name":"Schade","orcid":"0000-0002-6268-539","full_name":"Schade, Robert","id":"75963"},{"full_name":"Kenter, Tobias","id":"3145","last_name":"Kenter","first_name":"Tobias"},{"id":"60250","full_name":"Elgabarty, Hossam","orcid":"0000-0002-4945-1481","last_name":"Elgabarty","first_name":"Hossam"},{"first_name":"Michael","full_name":"Lass, Michael","id":"24135","last_name":"Lass","orcid":"0000-0002-5708-7632"},{"last_name":"Schütt","full_name":"Schütt, Ole","first_name":"Ole"},{"full_name":"Lazzaro, Alfio","last_name":"Lazzaro","first_name":"Alfio"},{"first_name":"Hans","full_name":"Pabst, Hans","last_name":"Pabst"},{"last_name":"Mohr","full_name":"Mohr, Stephan","first_name":"Stephan"},{"full_name":"Hutter, Jürg","last_name":"Hutter","first_name":"Jürg"},{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"},{"first_name":"Christian","id":"16153","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl"}],"oa":"1","date_updated":"2023-08-02T15:03:55Z"}]