[{"user_id":"75963","volume":111,"publisher":"Elsevier BV","_id":"33684","status":"public","oa":"1","quality_controlled":"1","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"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>","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>.","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).","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>.","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>","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} }"},"doi":"10.1016/j.parco.2022.102920","article_number":"102920","main_file_link":[{"open_access":"1","url":"https://www.sciencedirect.com/science/article/pii/S0167819122000242"}],"language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2023-08-02T15:03:55Z","intvolume":"       111","year":"2022","title":"Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms","publication_identifier":{"issn":["0167-8191"]},"author":[{"full_name":"Schade, Robert","first_name":"Robert","last_name":"Schade","orcid":"0000-0002-6268-539","id":"75963"},{"first_name":"Tobias","last_name":"Kenter","full_name":"Kenter, Tobias","id":"3145"},{"id":"60250","first_name":"Hossam","orcid":"0000-0002-4945-1481","last_name":"Elgabarty","full_name":"Elgabarty, Hossam"},{"id":"24135","last_name":"Lass","orcid":"0000-0002-5708-7632","first_name":"Michael","full_name":"Lass, Michael"},{"first_name":"Ole","last_name":"Schütt","full_name":"Schütt, Ole"},{"first_name":"Alfio","last_name":"Lazzaro","full_name":"Lazzaro, Alfio"},{"full_name":"Pabst, Hans","first_name":"Hans","last_name":"Pabst"},{"first_name":"Stephan","last_name":"Mohr","full_name":"Mohr, Stephan"},{"last_name":"Hutter","first_name":"Jürg","full_name":"Hutter, Jürg"},{"id":"49079","first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas"},{"id":"16153","first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian"}],"keyword":["Artificial Intelligence","Computer Graphics and Computer-Aided Design","Computer Networks and Communications","Hardware and Architecture","Theoretical Computer Science","Software"],"type":"journal_article","department":[{"_id":"613"},{"_id":"27"},{"_id":"518"}],"date_created":"2022-10-11T08:17:02Z","publication":"Parallel Computing"},{"publication_status":"published","date_updated":"2022-01-06T06:54:10Z","title":"The Paderborn University BSP (PUB) library","status":"public","year":"2003","author":[{"first_name":"Olaf","last_name":"Bonorden","full_name":"Bonorden, Olaf"},{"last_name":"Juurlink","first_name":"Bernhardus","full_name":"Juurlink, Bernhardus"},{"last_name":"von Otte","first_name":"Ingo","full_name":"von Otte, Ingo"},{"first_name":"Ingo","last_name":"Rieping","full_name":"Rieping, Ingo"}],"publication_identifier":{"issn":["0167-8191"]},"user_id":"15415","doi":"10.1016/s0167-8191(02)00218-1","page":"187-207","language":[{"iso":"eng"}],"_id":"19726","abstract":[{"text":"The Paderborn University BSP (PUB) library is a C communication library based on the BSP model. The basic library supports buffered as well as unbuffered non-blocking communication between any pair of processors and a mechanism for synchronizing the processors in a barrier style. In addition, PUB provides non-blocking collective communication operations on arbitrary subsets of processors, the ability to partition the processors into independent groups that execute asynchronously from each other, and a zero-cost synchronization mechanism. Furthermore, some techniques used in the implementation of the PUB library deviate significantly from the techniques used in other BSP libraries.","lang":"eng"}],"publication":"Parallel Computing","citation":{"ieee":"O. Bonorden, B. Juurlink, I. von Otte, and I. Rieping, “The Paderborn University BSP (PUB) library,” <i>Parallel Computing</i>, pp. 187–207, 2003.","apa":"Bonorden, O., Juurlink, B., von Otte, I., &#38; Rieping, I. (2003). The Paderborn University BSP (PUB) library. <i>Parallel Computing</i>, 187–207. <a href=\"https://doi.org/10.1016/s0167-8191(02)00218-1\">https://doi.org/10.1016/s0167-8191(02)00218-1</a>","short":"O. Bonorden, B. Juurlink, I. von Otte, I. Rieping, Parallel Computing (2003) 187–207.","chicago":"Bonorden, Olaf, Bernhardus Juurlink, Ingo von Otte, and Ingo Rieping. “The Paderborn University BSP (PUB) Library.” <i>Parallel Computing</i>, 2003, 187–207. <a href=\"https://doi.org/10.1016/s0167-8191(02)00218-1\">https://doi.org/10.1016/s0167-8191(02)00218-1</a>.","mla":"Bonorden, Olaf, et al. “The Paderborn University BSP (PUB) Library.” <i>Parallel Computing</i>, 2003, pp. 187–207, doi:<a href=\"https://doi.org/10.1016/s0167-8191(02)00218-1\">10.1016/s0167-8191(02)00218-1</a>.","bibtex":"@article{Bonorden_Juurlink_von Otte_Rieping_2003, title={The Paderborn University BSP (PUB) library}, DOI={<a href=\"https://doi.org/10.1016/s0167-8191(02)00218-1\">10.1016/s0167-8191(02)00218-1</a>}, journal={Parallel Computing}, author={Bonorden, Olaf and Juurlink, Bernhardus and von Otte, Ingo and Rieping, Ingo}, year={2003}, pages={187–207} }","ama":"Bonorden O, Juurlink B, von Otte I, Rieping I. The Paderborn University BSP (PUB) library. <i>Parallel Computing</i>. 2003:187-207. doi:<a href=\"https://doi.org/10.1016/s0167-8191(02)00218-1\">10.1016/s0167-8191(02)00218-1</a>"},"type":"journal_article","department":[{"_id":"63"}],"date_created":"2020-09-28T10:39:53Z"}]