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Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. <i>Phys. Rev. Materials</i>, <i>6</i>, 105401. <a href=\"https://doi.org/10.1103/PhysRevMaterials.6.105401\">https://doi.org/10.1103/PhysRevMaterials.6.105401</a>","ama":"Bocchini A, Gerstmann U, Bartley T, Steinrück H-G, Henkel G, Schmidt WG. Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. <i>Phys Rev Materials</i>. 2022;6:105401. doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.6.105401\">10.1103/PhysRevMaterials.6.105401</a>","ieee":"A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, and W. G. Schmidt, “Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory,” <i>Phys. Rev. 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Materials</i> 6 (2022): 105401. <a href=\"https://doi.org/10.1103/PhysRevMaterials.6.105401\">https://doi.org/10.1103/PhysRevMaterials.6.105401</a>."},"page":"105401","intvolume":"         6","publication_status":"published","has_accepted_license":"1","title":"Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory","main_file_link":[{"open_access":"1","url":"https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.6.105401"}],"doi":"10.1103/PhysRevMaterials.6.105401","date_updated":"2023-04-21T11:30:08Z","oa":"1","publisher":"American Physical Society","date_created":"2022-10-31T15:00:19Z","author":[{"first_name":"Adriana","last_name":"Bocchini","orcid":"0000-0002-2134-3075","id":"58349","full_name":"Bocchini, Adriana"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"first_name":"Tim","last_name":"Bartley","full_name":"Bartley, Tim","id":"49683"},{"full_name":"Steinrück, Hans-Georg","id":"84268","last_name":"Steinrück","orcid":"0000-0001-6373-0877","first_name":"Hans-Georg"},{"last_name":"Henkel","full_name":"Henkel, Gerald","first_name":"Gerald"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"volume":6},{"year":"2022","citation":{"apa":"Bocchini, A., Gerstmann, U., &#38; Schmidt, W. G. (2022). Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT. <i>Phys. Rev. B</i>, <i>105</i>, 205118. <a href=\"https://doi.org/10.1103/PhysRevB.105.205118\">https://doi.org/10.1103/PhysRevB.105.205118</a>","mla":"Bocchini, Adriana, et al. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.” <i>Phys. Rev. B</i>, vol. 105, American Physical Society, 2022, p. 205118, doi:<a href=\"https://doi.org/10.1103/PhysRevB.105.205118\">10.1103/PhysRevB.105.205118</a>.","bibtex":"@article{Bocchini_Gerstmann_Schmidt_2022, title={Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT}, volume={105}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.105.205118\">10.1103/PhysRevB.105.205118</a>}, journal={Phys. Rev. B}, publisher={American Physical Society}, author={Bocchini, Adriana and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022}, pages={205118} }","short":"A. Bocchini, U. Gerstmann, W.G. Schmidt, Phys. Rev. B 105 (2022) 205118.","ama":"Bocchini A, Gerstmann U, Schmidt WG. Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT. <i>Phys Rev B</i>. 2022;105:205118. doi:<a href=\"https://doi.org/10.1103/PhysRevB.105.205118\">10.1103/PhysRevB.105.205118</a>","chicago":"Bocchini, Adriana, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.” <i>Phys. Rev. B</i> 105 (2022): 205118. <a href=\"https://doi.org/10.1103/PhysRevB.105.205118\">https://doi.org/10.1103/PhysRevB.105.205118</a>.","ieee":"A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT,” <i>Phys. Rev. B</i>, vol. 105, p. 205118, 2022, doi: <a href=\"https://doi.org/10.1103/PhysRevB.105.205118\">10.1103/PhysRevB.105.205118</a>."},"intvolume":"       105","page":"205118","title":"Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT","doi":"10.1103/PhysRevB.105.205118","date_updated":"2023-04-21T11:29:05Z","publisher":"American Physical Society","date_created":"2022-05-16T14:41:02Z","author":[{"orcid":"0000-0002-2134-3075","last_name":"Bocchini","full_name":"Bocchini, Adriana","id":"58349","first_name":"Adriana"},{"full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"}],"volume":105,"status":"public","type":"journal_article","publication":"Phys. Rev. B","language":[{"iso":"eng"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142: TRR 142","_id":"53"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"},{"name":"TRR 142 - B07: TRR 142 - Subproject B07","_id":"168"}],"_id":"31254","user_id":"171","department":[{"_id":"15"},{"_id":"295"},{"_id":"170"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}]},{"type":"journal_article","publication":"Chemical Engineering Science","status":"public","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"27375","user_id":"90390","department":[{"_id":"145"}],"language":[{"iso":"eng"}],"quality_controlled":"1","year":"2022","citation":{"ama":"Schulz AM, Wecker C, Inguva V, Lopatin AS, Kenig EY. A PLIC-based method for species mass transfer at free fluid interfaces. <i>Chemical Engineering Science</i>. 2022;250. doi:<a href=\"https://doi.org/10.1016/j.ces.2021.117357\">10.1016/j.ces.2021.117357</a>","ieee":"A. M. Schulz, C. Wecker, V. Inguva, A. S. Lopatin, and E. Y. Kenig, “A PLIC-based method for species mass transfer at free fluid interfaces,” <i>Chemical Engineering Science</i>, vol. 250, 2022, doi: <a href=\"https://doi.org/10.1016/j.ces.2021.117357\">10.1016/j.ces.2021.117357</a>.","chicago":"Schulz, Andreas Markus, Christian Wecker, Venkatesh Inguva, Alexey S. Lopatin, and Eugeny Y. Kenig. “A PLIC-Based Method for Species Mass Transfer at Free Fluid Interfaces.” <i>Chemical Engineering Science</i> 250 (2022). <a href=\"https://doi.org/10.1016/j.ces.2021.117357\">https://doi.org/10.1016/j.ces.2021.117357</a>.","mla":"Schulz, Andreas Markus, et al. “A PLIC-Based Method for Species Mass Transfer at Free Fluid Interfaces.” <i>Chemical Engineering Science</i>, vol. 250, Elsevier, 2022, doi:<a href=\"https://doi.org/10.1016/j.ces.2021.117357\">10.1016/j.ces.2021.117357</a>.","short":"A.M. Schulz, C. Wecker, V. Inguva, A.S. Lopatin, E.Y. 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A PLIC-based method for species mass transfer at free fluid interfaces. <i>Chemical Engineering Science</i>, <i>250</i>. <a href=\"https://doi.org/10.1016/j.ces.2021.117357\">https://doi.org/10.1016/j.ces.2021.117357</a>"},"intvolume":"       250","date_updated":"2023-04-27T15:40:57Z","publisher":"Elsevier","date_created":"2021-11-11T12:56:23Z","author":[{"first_name":"Andreas Markus","id":"63109","full_name":"Schulz, Andreas Markus","last_name":"Schulz"},{"last_name":"Wecker","full_name":"Wecker, Christian","id":"29891","first_name":"Christian"},{"last_name":"Inguva","id":"75069","full_name":"Inguva, Venkatesh","first_name":"Venkatesh"},{"full_name":"Lopatin, Alexey S.","last_name":"Lopatin","first_name":"Alexey S."},{"full_name":"Kenig, Eugeny Y.","id":"665","last_name":"Kenig","first_name":"Eugeny Y."}],"volume":250,"title":"A PLIC-based method for species mass transfer at free fluid interfaces","conference":{"start_date":"2021-06-15","name":"Muster Conference","location":"Muster location","end_date":"2021-06-16"},"doi":"10.1016/j.ces.2021.117357"},{"year":"2022","intvolume":"       188","citation":{"chicago":"Wecker, Christian, Andreas Markus Schulz, Jens Heine, Hans Jörg Bart, and Eugeny Y. Kenig. “Droplet Formation –a Numerical Investigation of Liquid-Liquid Systems with Consideration of Marangoni Convection.” <i>International Journal of Heat and Mass Transfer</i> 188 (2022). <a href=\"https://doi.org/10.1016/j.ijheatmasstransfer.2021.122465\">https://doi.org/10.1016/j.ijheatmasstransfer.2021.122465</a>.","ieee":"C. Wecker, A. M. Schulz, J. Heine, H. J. Bart, and E. Y. Kenig, “Droplet formation –a numerical investigation of liquid-liquid systems with consideration of Marangoni convection,” <i>International Journal of Heat and Mass Transfer</i>, vol. 188, 2022, doi: <a href=\"https://doi.org/10.1016/j.ijheatmasstransfer.2021.122465\">10.1016/j.ijheatmasstransfer.2021.122465</a>.","ama":"Wecker C, Schulz AM, Heine J, Bart HJ, Kenig EY. 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Wecker, A.M. Schulz, J. Heine, H.J. Bart, E.Y. Kenig, International Journal of Heat and Mass Transfer 188 (2022)."},"quality_controlled":"1","publication_status":"published","title":"Droplet formation –a numerical investigation of liquid-liquid systems with consideration of Marangoni convection","doi":"10.1016/j.ijheatmasstransfer.2021.122465","publisher":"ELSEVIER","date_updated":"2023-04-27T15:28:14Z","volume":188,"author":[{"id":"29891","full_name":"Wecker, Christian","last_name":"Wecker","first_name":"Christian"},{"first_name":"Andreas Markus","id":"63109","full_name":"Schulz, Andreas Markus","last_name":"Schulz"},{"last_name":"Heine","full_name":"Heine, Jens","first_name":"Jens"},{"full_name":"Bart, Hans Jörg","last_name":"Bart","first_name":"Hans Jörg"},{"id":"665","full_name":"Kenig, Eugeny Y.","last_name":"Kenig","first_name":"Eugeny Y."}],"date_created":"2021-12-15T11:14:48Z","status":"public","publication":"International Journal of Heat and Mass Transfer","type":"journal_article","language":[{"iso":"eng"}],"_id":"28942","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"145"}],"user_id":"90390"},{"publication":"Journal of Computational Physics","type":"journal_article","status":"public","department":[{"_id":"145"}],"user_id":"90390","_id":"44235","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"article_number":"1110066","quality_controlled":"1","publication_status":"published","intvolume":"       456","citation":{"ieee":"V. Inguva, E. Y. Kenig, and J. B. Perot, “A front-tracking method for two-phase flow simulation with no spurious currents,” <i>Journal of Computational Physics</i>, vol. 456, Art. no. 1110066, 2022.","chicago":"Inguva, Venkatesh, Eugeny Y. Kenig, and J. Blair Perot. “A Front-Tracking Method for Two-Phase Flow Simulation with No Spurious Currents.” <i>Journal of Computational Physics</i> 456 (2022).","ama":"Inguva V, Kenig EY, Perot JB. A front-tracking method for two-phase flow simulation with no spurious currents. <i>Journal of Computational Physics</i>. 2022;456.","apa":"Inguva, V., Kenig, E. Y., &#38; Perot, J. B. (2022). A front-tracking method for two-phase flow simulation with no spurious currents. <i>Journal of Computational Physics</i>, <i>456</i>, Article 1110066.","mla":"Inguva, Venkatesh, et al. “A Front-Tracking Method for Two-Phase Flow Simulation with No Spurious Currents.” <i>Journal of Computational Physics</i>, vol. 456, 1110066, Elsevier, 2022.","bibtex":"@article{Inguva_Kenig_Perot_2022, title={A front-tracking method for two-phase flow simulation with no spurious currents}, volume={456}, number={1110066}, journal={Journal of Computational Physics}, publisher={Elsevier}, author={Inguva, Venkatesh and Kenig, Eugeny Y. and Perot, J. Blair}, year={2022} }","short":"V. Inguva, E.Y. Kenig, J.B. Perot, Journal of Computational Physics 456 (2022)."},"year":"2022","volume":456,"date_created":"2023-04-27T15:58:12Z","author":[{"full_name":"Inguva, Venkatesh","id":"75069","last_name":"Inguva","first_name":"Venkatesh"},{"first_name":"Eugeny Y.","full_name":"Kenig, Eugeny Y.","id":"665","last_name":"Kenig"},{"last_name":"Perot","full_name":"Perot, J. Blair","first_name":"J. Blair"}],"date_updated":"2023-04-27T16:09:55Z","publisher":"Elsevier","title":"A front-tracking method for two-phase flow simulation with no spurious currents"},{"publication_identifier":{"issn":["0009-2509"]},"quality_controlled":"1","publication_status":"published","intvolume":"       251","citation":{"ama":"Bertling R, Hack M, Ausner I, Horschitz B, Bernemann SA, Kenig E. Modelling film and rivulet flows on microstructured surfaces using CFD methods. <i>Chemical Engineering Science</i>. 2022;251. doi:<a href=\"https://doi.org/10.1016/j.ces.2021.117414\">10.1016/j.ces.2021.117414</a>","chicago":"Bertling, René, M. Hack, I. Ausner, B. Horschitz, Sören Antonius Bernemann, and Eugeny Kenig. “Modelling Film and Rivulet Flows on Microstructured Surfaces Using CFD Methods.” <i>Chemical Engineering Science</i> 251 (2022). <a href=\"https://doi.org/10.1016/j.ces.2021.117414\">https://doi.org/10.1016/j.ces.2021.117414</a>.","ieee":"R. Bertling, M. Hack, I. Ausner, B. Horschitz, S. A. Bernemann, and E. Kenig, “Modelling film and rivulet flows on microstructured surfaces using CFD methods,” <i>Chemical Engineering Science</i>, vol. 251, Art. no. 117414, 2022, doi: <a href=\"https://doi.org/10.1016/j.ces.2021.117414\">10.1016/j.ces.2021.117414</a>.","short":"R. Bertling, M. Hack, I. Ausner, B. Horschitz, S.A. Bernemann, E. Kenig, Chemical Engineering Science 251 (2022).","bibtex":"@article{Bertling_Hack_Ausner_Horschitz_Bernemann_Kenig_2022, title={Modelling film and rivulet flows on microstructured surfaces using CFD methods}, volume={251}, DOI={<a href=\"https://doi.org/10.1016/j.ces.2021.117414\">10.1016/j.ces.2021.117414</a>}, number={117414}, journal={Chemical Engineering Science}, publisher={Elsevier BV}, author={Bertling, René and Hack, M. and Ausner, I. and Horschitz, B. and Bernemann, Sören Antonius and Kenig, Eugeny}, year={2022} }","mla":"Bertling, René, et al. “Modelling Film and Rivulet Flows on Microstructured Surfaces Using CFD Methods.” <i>Chemical Engineering Science</i>, vol. 251, 117414, Elsevier BV, 2022, doi:<a href=\"https://doi.org/10.1016/j.ces.2021.117414\">10.1016/j.ces.2021.117414</a>.","apa":"Bertling, R., Hack, M., Ausner, I., Horschitz, B., Bernemann, S. A., &#38; Kenig, E. (2022). Modelling film and rivulet flows on microstructured surfaces using CFD methods. <i>Chemical Engineering Science</i>, <i>251</i>, Article 117414. <a href=\"https://doi.org/10.1016/j.ces.2021.117414\">https://doi.org/10.1016/j.ces.2021.117414</a>"},"year":"2022","volume":251,"date_created":"2022-03-28T07:26:33Z","author":[{"first_name":"René","id":"30050","full_name":"Bertling, René","last_name":"Bertling"},{"first_name":"M.","last_name":"Hack","full_name":"Hack, M."},{"first_name":"I.","full_name":"Ausner, I.","last_name":"Ausner"},{"first_name":"B.","full_name":"Horschitz, B.","last_name":"Horschitz"},{"first_name":"Sören Antonius","last_name":"Bernemann","full_name":"Bernemann, Sören Antonius","id":"70108"},{"id":"665","full_name":"Kenig, Eugeny","last_name":"Kenig","first_name":"Eugeny"}],"date_updated":"2023-05-01T07:53:08Z","publisher":"Elsevier BV","doi":"10.1016/j.ces.2021.117414","title":"Modelling film and rivulet flows on microstructured surfaces using CFD methods","publication":"Chemical Engineering Science","type":"journal_article","status":"public","department":[{"_id":"9"},{"_id":"145"}],"user_id":"30050","_id":"30591","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"keyword":["Applied Mathematics","Industrial and Manufacturing Engineering","General Chemical Engineering","General Chemistry"],"article_number":"117414"},{"main_file_link":[{"url":"https://aclanthology.org/2022.coling-1.291.pdf","open_access":"1"}],"title":"CausalQA: A Benchmark for Causal Question Answering","author":[{"first_name":"Alexander","full_name":"Bondarenko, Alexander","last_name":"Bondarenko"},{"full_name":"Wolska, Magdalena","last_name":"Wolska","first_name":"Magdalena"},{"orcid":"0000-0002-4525-6865","last_name":"Heindorf","full_name":"Heindorf, Stefan","id":"11871","first_name":"Stefan"},{"last_name":"Blübaum","full_name":"Blübaum, Lukas","first_name":"Lukas"},{"last_name":"Ngonga Ngomo","id":"65716","full_name":"Ngonga Ngomo, Axel-Cyrille","first_name":"Axel-Cyrille"},{"first_name":"Benno","full_name":"Stein, Benno","last_name":"Stein"},{"last_name":"Braslavski","full_name":"Braslavski, Pavel","first_name":"Pavel"},{"full_name":"Hagen, Matthias","last_name":"Hagen","first_name":"Matthias"},{"first_name":"Martin","last_name":"Potthast","full_name":"Potthast, Martin"}],"date_created":"2022-10-15T19:33:10Z","date_updated":"2023-07-02T18:14:01Z","oa":"1","publisher":"International Committee on Computational Linguistics","citation":{"mla":"Bondarenko, Alexander, et al. “CausalQA: A Benchmark for Causal Question Answering.” <i>Proceedings of the 29th International Conference on Computational Linguistics</i>, International Committee on Computational Linguistics, 2022, pp. 3296–3308.","short":"A. Bondarenko, M. Wolska, S. Heindorf, L. Blübaum, A.-C. Ngonga Ngomo, B. Stein, P. Braslavski, M. Hagen, M. Potthast, in: Proceedings of the 29th International Conference on Computational Linguistics, International Committee on Computational Linguistics, Gyeongju, Republic of Korea, 2022, pp. 3296–3308.","bibtex":"@inproceedings{Bondarenko_Wolska_Heindorf_Blübaum_Ngonga Ngomo_Stein_Braslavski_Hagen_Potthast_2022, place={Gyeongju, Republic of Korea}, title={CausalQA: A Benchmark for Causal Question Answering}, booktitle={Proceedings of the 29th International Conference on Computational Linguistics}, publisher={International Committee on Computational Linguistics}, author={Bondarenko, Alexander and Wolska, Magdalena and Heindorf, Stefan and Blübaum, Lukas and Ngonga Ngomo, Axel-Cyrille and Stein, Benno and Braslavski, Pavel and Hagen, Matthias and Potthast, Martin}, year={2022}, pages={3296–3308} }","apa":"Bondarenko, A., Wolska, M., Heindorf, S., Blübaum, L., Ngonga Ngomo, A.-C., Stein, B., Braslavski, P., Hagen, M., &#38; Potthast, M. (2022). CausalQA: A Benchmark for Causal Question Answering. <i>Proceedings of the 29th International Conference on Computational Linguistics</i>, 3296–3308.","ama":"Bondarenko A, Wolska M, Heindorf S, et al. CausalQA: A Benchmark for Causal Question Answering. In: <i>Proceedings of the 29th International Conference on Computational Linguistics</i>. International Committee on Computational Linguistics; 2022:3296–3308.","ieee":"A. Bondarenko <i>et al.</i>, “CausalQA: A Benchmark for Causal Question Answering,” in <i>Proceedings of the 29th International Conference on Computational Linguistics</i>, 2022, pp. 3296–3308.","chicago":"Bondarenko, Alexander, Magdalena Wolska, Stefan Heindorf, Lukas Blübaum, Axel-Cyrille Ngonga Ngomo, Benno Stein, Pavel Braslavski, Matthias Hagen, and Martin Potthast. “CausalQA: A Benchmark for Causal Question Answering.” In <i>Proceedings of the 29th International Conference on Computational Linguistics</i>, 3296–3308. Gyeongju, Republic of Korea: International Committee on Computational Linguistics, 2022."},"page":"3296–3308","place":"Gyeongju, Republic of Korea","year":"2022","language":[{"iso":"eng"}],"user_id":"11871","department":[{"_id":"574"},{"_id":"760"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"33739","status":"public","abstract":[{"lang":"eng","text":"At least 5% of questions submitted to search engines ask about cause-effect relationships in some way. To support the development of tailored approaches that can answer such questions, we construct Webis-CausalQA-22, a benchmark corpus of 1.1 million causal questions with answers. We distinguish different types of causal questions using a novel typology derived from a data-driven, manual analysis of questions from ten large question answering (QA) datasets. Using high-precision lexical rules, we extract causal questions of each type from these datasets to create our corpus. As an initial baseline, the state-of-the-art QA model UnifiedQA achieves a ROUGE-L F1 score of 0.48 on our new benchmark."}],"type":"conference","publication":"Proceedings of the 29th International Conference on Computational Linguistics"},{"abstract":[{"text":"Electronic structure calculations have been instrumental in providing many\r\nimportant insights into a range of physical and chemical properties of various\r\nmolecular and solid-state systems. Their importance to various fields,\r\nincluding materials science, chemical sciences, computational chemistry and\r\ndevice physics, is underscored by the large fraction of available public\r\nsupercomputing resources devoted to these calculations. As we enter the\r\nexascale era, exciting new opportunities to increase simulation numbers, sizes,\r\nand accuracies present themselves. In order to realize these promises, the\r\ncommunity of electronic structure software developers will however first have\r\nto tackle a number of challenges pertaining to the efficient use of new\r\narchitectures that will rely heavily on massive parallelism and hardware\r\naccelerators. This roadmap provides a broad overview of the state-of-the-art in\r\nelectronic structure calculations and of the various new directions being\r\npursued by the community. It covers 14 electronic structure codes, presenting\r\ntheir current status, their development priorities over the next five years,\r\nand their plans towards tackling the challenges and leveraging the\r\nopportunities presented by the advent of exascale computing.","lang":"eng"}],"status":"public","publication":"arXiv:2209.12747","type":"preprint","language":[{"iso":"eng"}],"_id":"33493","external_id":{"arxiv":["2209.12747"]},"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"27"},{"_id":"518"}],"user_id":"24135","year":"2022","citation":{"ieee":"V. Gavini <i>et al.</i>, “Roadmap on Electronic Structure Codes in the Exascale Era,” <i>arXiv:2209.12747</i>. 2022.","chicago":"Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” <i>ArXiv:2209.12747</i>, 2022.","ama":"Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. <i>arXiv:220912747</i>. Published online 2022.","apa":"Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F., … Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era. In <i>arXiv:2209.12747</i>.","short":"V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott, T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl, L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D. Perez, ArXiv:2209.12747 (2022).","mla":"Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” <i>ArXiv:2209.12747</i>, 2022.","bibtex":"@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747}, author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson, William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }"},"title":"Roadmap on Electronic Structure Codes in the Exascale Era","date_updated":"2023-07-28T08:03:41Z","date_created":"2022-09-28T05:25:10Z","author":[{"full_name":"Gavini, Vikram","last_name":"Gavini","first_name":"Vikram"},{"last_name":"Baroni","full_name":"Baroni, Stefano","first_name":"Stefano"},{"full_name":"Blum, Volker","last_name":"Blum","first_name":"Volker"},{"first_name":"David R.","last_name":"Bowler","full_name":"Bowler, David R."},{"last_name":"Buccheri","full_name":"Buccheri, Alexander","first_name":"Alexander"},{"first_name":"James R.","full_name":"Chelikowsky, James R.","last_name":"Chelikowsky"},{"last_name":"Das","full_name":"Das, Sambit","first_name":"Sambit"},{"first_name":"William","full_name":"Dawson, William","last_name":"Dawson"},{"full_name":"Delugas, Pietro","last_name":"Delugas","first_name":"Pietro"},{"full_name":"Dogan, Mehmet","last_name":"Dogan","first_name":"Mehmet"},{"first_name":"Claudia","last_name":"Draxl","full_name":"Draxl, Claudia"},{"last_name":"Galli","full_name":"Galli, Giulia","first_name":"Giulia"},{"full_name":"Genovese, Luigi","last_name":"Genovese","first_name":"Luigi"},{"first_name":"Paolo","full_name":"Giannozzi, Paolo","last_name":"Giannozzi"},{"full_name":"Giantomassi, Matteo","last_name":"Giantomassi","first_name":"Matteo"},{"last_name":"Gonze","full_name":"Gonze, Xavier","first_name":"Xavier"},{"last_name":"Govoni","full_name":"Govoni, Marco","first_name":"Marco"},{"last_name":"Gulans","full_name":"Gulans, Andris","first_name":"Andris"},{"first_name":"François","last_name":"Gygi","full_name":"Gygi, François"},{"first_name":"John M.","full_name":"Herbert, John M.","last_name":"Herbert"},{"first_name":"Sebastian","full_name":"Kokott, Sebastian","last_name":"Kokott"},{"first_name":"Thomas","id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne"},{"last_name":"Liou","full_name":"Liou, Kai-Hsin","first_name":"Kai-Hsin"},{"first_name":"Tsuyoshi","last_name":"Miyazaki","full_name":"Miyazaki, Tsuyoshi"},{"last_name":"Motamarri","full_name":"Motamarri, Phani","first_name":"Phani"},{"full_name":"Nakata, Ayako","last_name":"Nakata","first_name":"Ayako"},{"first_name":"John E.","last_name":"Pask","full_name":"Pask, John E."},{"last_name":"Plessl","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153","first_name":"Christian"},{"first_name":"Laura E.","last_name":"Ratcliff","full_name":"Ratcliff, Laura E."},{"first_name":"Ryan M.","last_name":"Richard","full_name":"Richard, Ryan M."},{"first_name":"Mariana","full_name":"Rossi, Mariana","last_name":"Rossi"},{"first_name":"Robert","id":"75963","full_name":"Schade, Robert","orcid":"0000-0002-6268-539","last_name":"Schade"},{"first_name":"Matthias","full_name":"Scheffler, Matthias","last_name":"Scheffler"},{"first_name":"Ole","last_name":"Schütt","full_name":"Schütt, Ole"},{"first_name":"Phanish","last_name":"Suryanarayana","full_name":"Suryanarayana, Phanish"},{"first_name":"Marc","full_name":"Torrent, Marc","last_name":"Torrent"},{"last_name":"Truflandier","full_name":"Truflandier, Lionel","first_name":"Lionel"},{"full_name":"Windus, Theresa L.","last_name":"Windus","first_name":"Theresa L."},{"last_name":"Xu","full_name":"Xu, Qimen","first_name":"Qimen"},{"last_name":"Yu","full_name":"Yu, Victor W. -Z.","first_name":"Victor W. -Z."},{"last_name":"Perez","full_name":"Perez, Danny","first_name":"Danny"}]},{"quality_controlled":"1","publication_status":"published","citation":{"ama":"Karp M, Podobas A, Kenter T, et al. A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges. In: <i>International Conference on High Performance Computing in Asia-Pacific Region</i>. ACM; 2022. doi:<a href=\"https://doi.org/10.1145/3492805.3492808\">10.1145/3492805.3492808</a>","chicago":"Karp, Martin, Artur Podobas, Tobias Kenter, Niclas Jansson, Christian Plessl, Philipp Schlatter, and Stefano Markidis. “A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges.” In <i>International Conference on High Performance Computing in Asia-Pacific Region</i>. ACM, 2022. <a href=\"https://doi.org/10.1145/3492805.3492808\">https://doi.org/10.1145/3492805.3492808</a>.","ieee":"M. Karp <i>et al.</i>, “A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges,” 2022, doi: <a href=\"https://doi.org/10.1145/3492805.3492808\">10.1145/3492805.3492808</a>.","apa":"Karp, M., Podobas, A., Kenter, T., Jansson, N., Plessl, C., Schlatter, P., &#38; Markidis, S. (2022). A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges. <i>International Conference on High Performance Computing in Asia-Pacific Region</i>. <a href=\"https://doi.org/10.1145/3492805.3492808\">https://doi.org/10.1145/3492805.3492808</a>","bibtex":"@inproceedings{Karp_Podobas_Kenter_Jansson_Plessl_Schlatter_Markidis_2022, title={A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges}, DOI={<a href=\"https://doi.org/10.1145/3492805.3492808\">10.1145/3492805.3492808</a>}, booktitle={International Conference on High Performance Computing in Asia-Pacific Region}, publisher={ACM}, author={Karp, Martin and Podobas, Artur and Kenter, Tobias and Jansson, Niclas and Plessl, Christian and Schlatter, Philipp and Markidis, Stefano}, year={2022} }","mla":"Karp, Martin, et al. “A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges.” <i>International Conference on High Performance Computing in Asia-Pacific Region</i>, ACM, 2022, doi:<a href=\"https://doi.org/10.1145/3492805.3492808\">10.1145/3492805.3492808</a>.","short":"M. Karp, A. Podobas, T. Kenter, N. Jansson, C. Plessl, P. Schlatter, S. Markidis, in: International Conference on High Performance Computing in Asia-Pacific Region, ACM, 2022."},"year":"2022","date_created":"2023-07-28T11:51:55Z","author":[{"full_name":"Karp, Martin","last_name":"Karp","first_name":"Martin"},{"last_name":"Podobas","full_name":"Podobas, Artur","first_name":"Artur"},{"last_name":"Kenter","id":"3145","full_name":"Kenter, Tobias","first_name":"Tobias"},{"first_name":"Niclas","full_name":"Jansson, Niclas","last_name":"Jansson"},{"first_name":"Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","id":"16153","full_name":"Plessl, Christian"},{"last_name":"Schlatter","full_name":"Schlatter, Philipp","first_name":"Philipp"},{"first_name":"Stefano","last_name":"Markidis","full_name":"Markidis, Stefano"}],"publisher":"ACM","oa":"1","date_updated":"2023-07-28T11:53:15Z","doi":"10.1145/3492805.3492808","main_file_link":[{"open_access":"1","url":"https://dl.acm.org/doi/pdf/10.1145/3492805.3492808"}],"title":"A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges","publication":"International Conference on High Performance Computing in Asia-Pacific Region","type":"conference","status":"public","department":[{"_id":"27"},{"_id":"518"}],"user_id":"3145","_id":"46193","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}]},{"status":"public","abstract":[{"lang":"eng","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."}],"publication":"arXiv:2205.14741","type":"preprint","language":[{"iso":"eng"}],"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"user_id":"75963","_id":"32404","external_id":{"arxiv":["2205.14741"]},"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"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.","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>.","short":"T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).","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} }","mla":"Kühne, Thomas, et al. “CP2K on the Road to Exascale.” <i>ArXiv:2205.14741</i>, 2022."},"year":"2022","main_file_link":[{"url":"https://arxiv.org/abs/2205.14741"}],"title":"CP2K on the road to exascale","date_created":"2022-07-22T08:14:08Z","author":[{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"last_name":"Plessl","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153","first_name":"Christian"},{"first_name":"Robert","id":"75963","full_name":"Schade, Robert","orcid":"0000-0002-6268-539","last_name":"Schade"},{"full_name":"Schütt, Ole","last_name":"Schütt","first_name":"Ole"}],"date_updated":"2023-08-02T14:55:35Z"},{"language":[{"iso":"eng"}],"publication":"Phys. Rev. Research","abstract":[{"lang":"eng","text":"A parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory (RDMFT) formulation of the electronic structure problem. For that purpose, the density-matrix functional of the full system is decomposed into an indirectly coupled sum of density-matrix functionals for all its subsystems using the adaptive cluster approximation to RDMFT. The approximations involved in the decomposition and the adaptive cluster approximation itself can be systematically converged to the exact result. The solutions for the density-matrix functionals of the effective subsystems involves a constrained minimization over many-particle states that are approximated by parametrized trial states on the quantum computer similarly to the variational quantum eigensolver. The independence of the density-matrix functionals of the effective subsystems introduces a new level of parallelization and allows for the computational treatment of much larger molecules on a quantum computer with a given qubit count. In addition, for the proposed algorithm techniques are presented to reduce the qubit count, the number of quantum programs, as well as its depth. The evaluation of a density-matrix functional as the essential part of our approach is demonstrated for Hubbard-like systems on IBM quantum computers based on superconducting transmon qubits."}],"publisher":"American Physical Society","date_created":"2022-08-29T14:07:01Z","title":"Parallel quantum chemistry on noisy intermediate-scale quantum computers","quality_controlled":"1","year":"2022","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"33226","user_id":"75963","department":[{"_id":"27"},{"_id":"518"}],"article_type":"original","type":"journal_article","status":"public","oa":"1","date_updated":"2023-08-02T15:04:22Z","author":[{"first_name":"Robert","id":"75963","full_name":"Schade, Robert","last_name":"Schade","orcid":"0000-0002-6268-539"},{"id":"90082","full_name":"Bauer, Carsten","last_name":"Bauer","first_name":"Carsten"},{"first_name":"Konstantin","full_name":"Tamoev, Konstantin","id":"50177","last_name":"Tamoev"},{"full_name":"Mazur, Lukas","id":"90492","orcid":" 0000-0001-6304-7082","last_name":"Mazur","first_name":"Lukas"},{"first_name":"Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","id":"16153","full_name":"Plessl, Christian"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"}],"volume":4,"main_file_link":[{"open_access":"1","url":"https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.4.033160"}],"doi":"10.1103/PhysRevResearch.4.033160","publication_status":"published","citation":{"ama":"Schade R, Bauer C, Tamoev K, Mazur L, Plessl C, Kühne T. Parallel quantum chemistry on noisy intermediate-scale quantum computers. <i>Phys Rev Research</i>. 2022;4:033160. doi:<a href=\"https://doi.org/10.1103/PhysRevResearch.4.033160\">10.1103/PhysRevResearch.4.033160</a>","apa":"Schade, R., Bauer, C., Tamoev, K., Mazur, L., Plessl, C., &#38; Kühne, T. (2022). Parallel quantum chemistry on noisy intermediate-scale quantum computers. <i>Phys. Rev. Research</i>, <i>4</i>, 033160. <a href=\"https://doi.org/10.1103/PhysRevResearch.4.033160\">https://doi.org/10.1103/PhysRevResearch.4.033160</a>","short":"R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev. Research 4 (2022) 033160.","bibtex":"@article{Schade_Bauer_Tamoev_Mazur_Plessl_Kühne_2022, title={Parallel quantum chemistry on noisy intermediate-scale quantum computers}, volume={4}, DOI={<a href=\"https://doi.org/10.1103/PhysRevResearch.4.033160\">10.1103/PhysRevResearch.4.033160</a>}, journal={Phys. Rev. Research}, publisher={American Physical Society}, author={Schade, Robert and Bauer, Carsten and Tamoev, Konstantin and Mazur, Lukas and Plessl, Christian and Kühne, Thomas}, year={2022}, pages={033160} }","mla":"Schade, Robert, et al. “Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers.” <i>Phys. Rev. Research</i>, vol. 4, American Physical Society, 2022, p. 033160, doi:<a href=\"https://doi.org/10.1103/PhysRevResearch.4.033160\">10.1103/PhysRevResearch.4.033160</a>.","chicago":"Schade, Robert, Carsten Bauer, Konstantin Tamoev, Lukas Mazur, Christian Plessl, and Thomas Kühne. “Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers.” <i>Phys. Rev. Research</i> 4 (2022): 033160. <a href=\"https://doi.org/10.1103/PhysRevResearch.4.033160\">https://doi.org/10.1103/PhysRevResearch.4.033160</a>.","ieee":"R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, and T. Kühne, “Parallel quantum chemistry on noisy intermediate-scale quantum computers,” <i>Phys. Rev. Research</i>, vol. 4, p. 033160, 2022, doi: <a href=\"https://doi.org/10.1103/PhysRevResearch.4.033160\">10.1103/PhysRevResearch.4.033160</a>."},"intvolume":"         4","page":"033160"},{"author":[{"first_name":"Vikram","full_name":"Gavini, Vikram","last_name":"Gavini"},{"first_name":"Stefano","last_name":"Baroni","full_name":"Baroni, Stefano"},{"first_name":"Volker","full_name":"Blum, Volker","last_name":"Blum"},{"full_name":"Bowler, David R.","last_name":"Bowler","first_name":"David R."},{"full_name":"Buccheri, Alexander","last_name":"Buccheri","first_name":"Alexander"},{"last_name":"Chelikowsky","full_name":"Chelikowsky, James R.","first_name":"James R."},{"first_name":"Sambit","full_name":"Das, Sambit","last_name":"Das"},{"full_name":"Dawson, William","last_name":"Dawson","first_name":"William"},{"first_name":"Pietro","full_name":"Delugas, Pietro","last_name":"Delugas"},{"full_name":"Dogan, Mehmet","last_name":"Dogan","first_name":"Mehmet"},{"first_name":"Claudia","last_name":"Draxl","full_name":"Draxl, Claudia"},{"last_name":"Galli","full_name":"Galli, Giulia","first_name":"Giulia"},{"first_name":"Luigi","full_name":"Genovese, Luigi","last_name":"Genovese"},{"full_name":"Giannozzi, Paolo","last_name":"Giannozzi","first_name":"Paolo"},{"first_name":"Matteo","last_name":"Giantomassi","full_name":"Giantomassi, Matteo"},{"first_name":"Xavier","last_name":"Gonze","full_name":"Gonze, Xavier"},{"full_name":"Govoni, Marco","last_name":"Govoni","first_name":"Marco"},{"first_name":"Andris","full_name":"Gulans, Andris","last_name":"Gulans"},{"full_name":"Gygi, François","last_name":"Gygi","first_name":"François"},{"last_name":"Herbert","full_name":"Herbert, John M.","first_name":"John M."},{"first_name":"Sebastian","last_name":"Kokott","full_name":"Kokott, Sebastian"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"},{"last_name":"Liou","full_name":"Liou, Kai-Hsin","first_name":"Kai-Hsin"},{"last_name":"Miyazaki","full_name":"Miyazaki, Tsuyoshi","first_name":"Tsuyoshi"},{"full_name":"Motamarri, Phani","last_name":"Motamarri","first_name":"Phani"},{"full_name":"Nakata, Ayako","last_name":"Nakata","first_name":"Ayako"},{"first_name":"John E.","full_name":"Pask, John E.","last_name":"Pask"},{"id":"16153","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","first_name":"Christian"},{"first_name":"Laura E.","last_name":"Ratcliff","full_name":"Ratcliff, Laura E."},{"first_name":"Ryan M.","last_name":"Richard","full_name":"Richard, Ryan M."},{"full_name":"Rossi, Mariana","last_name":"Rossi","first_name":"Mariana"},{"full_name":"Schade, Robert","id":"75963","orcid":"0000-0002-6268-539","last_name":"Schade","first_name":"Robert"},{"first_name":"Matthias","last_name":"Scheffler","full_name":"Scheffler, Matthias"},{"last_name":"Schütt","full_name":"Schütt, Ole","first_name":"Ole"},{"last_name":"Suryanarayana","full_name":"Suryanarayana, Phanish","first_name":"Phanish"},{"first_name":"Marc","full_name":"Torrent, Marc","last_name":"Torrent"},{"last_name":"Truflandier","full_name":"Truflandier, Lionel","first_name":"Lionel"},{"last_name":"Windus","full_name":"Windus, Theresa L.","first_name":"Theresa L."},{"first_name":"Qimen","full_name":"Xu, Qimen","last_name":"Xu"},{"first_name":"Victor W. -Z.","last_name":"Yu","full_name":"Yu, Victor W. -Z."},{"first_name":"Danny","last_name":"Perez","full_name":"Perez, Danny"}],"date_created":"2023-08-02T14:59:18Z","date_updated":"2023-08-02T15:00:47Z","title":"Roadmap on Electronic Structure Codes in the Exascale Era","citation":{"mla":"Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” <i>ArXiv:2209.12747</i>, 2022.","short":"V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott, T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl, L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D. Perez, ArXiv:2209.12747 (2022).","bibtex":"@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747}, author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson, William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }","apa":"Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F., … Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era. In <i>arXiv:2209.12747</i>.","ama":"Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. <i>arXiv:220912747</i>. Published online 2022.","ieee":"V. Gavini <i>et al.</i>, “Roadmap on Electronic Structure Codes in the Exascale Era,” <i>arXiv:2209.12747</i>. 2022.","chicago":"Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” <i>ArXiv:2209.12747</i>, 2022."},"year":"2022","user_id":"75963","department":[{"_id":"27"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"external_id":{"arxiv":["2209.12747"]},"_id":"46275","language":[{"iso":"eng"}],"type":"preprint","publication":"arXiv:2209.12747","status":"public","abstract":[{"text":"Electronic structure calculations have been instrumental in providing many\r\nimportant insights into a range of physical and chemical properties of various\r\nmolecular and solid-state systems. Their importance to various fields,\r\nincluding materials science, chemical sciences, computational chemistry and\r\ndevice physics, is underscored by the large fraction of available public\r\nsupercomputing resources devoted to these calculations. As we enter the\r\nexascale era, exciting new opportunities to increase simulation numbers, sizes,\r\nand accuracies present themselves. In order to realize these promises, the\r\ncommunity of electronic structure software developers will however first have\r\nto tackle a number of challenges pertaining to the efficient use of new\r\narchitectures that will rely heavily on massive parallelism and hardware\r\naccelerators. This roadmap provides a broad overview of the state-of-the-art in\r\nelectronic structure calculations and of the various new directions being\r\npursued by the community. It covers 14 electronic structure codes, presenting\r\ntheir current status, their development priorities over the next five years,\r\nand their plans towards tackling the challenges and leveraging the\r\nopportunities presented by the advent of exascale computing.","lang":"eng"}]},{"intvolume":"       111","citation":{"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>","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>.","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>.","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} }","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>.","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).","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>"},"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"}],"oa":"1","date_updated":"2023-08-02T15:03:55Z","volume":111,"author":[{"full_name":"Schade, Robert","id":"75963","orcid":"0000-0002-6268-539","last_name":"Schade","first_name":"Robert"},{"last_name":"Kenter","id":"3145","full_name":"Kenter, Tobias","first_name":"Tobias"},{"id":"60250","full_name":"Elgabarty, Hossam","last_name":"Elgabarty","orcid":"0000-0002-4945-1481","first_name":"Hossam"},{"orcid":"0000-0002-5708-7632","last_name":"Lass","full_name":"Lass, Michael","id":"24135","first_name":"Michael"},{"first_name":"Ole","full_name":"Schütt, Ole","last_name":"Schütt"},{"first_name":"Alfio","last_name":"Lazzaro","full_name":"Lazzaro, Alfio"},{"last_name":"Pabst","full_name":"Pabst, Hans","first_name":"Hans"},{"last_name":"Mohr","full_name":"Mohr, Stephan","first_name":"Stephan"},{"first_name":"Jürg","last_name":"Hutter","full_name":"Hutter, Jürg"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"orcid":"0000-0001-5728-9982","last_name":"Plessl","id":"16153","full_name":"Plessl, Christian","first_name":"Christian"}],"status":"public","type":"journal_article","article_number":"102920","_id":"33684","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"613"},{"_id":"27"},{"_id":"518"}],"user_id":"75963","year":"2022","quality_controlled":"1","title":"Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms","publisher":"Elsevier BV","date_created":"2022-10-11T08:17:02Z","publication":"Parallel Computing","keyword":["Artificial Intelligence","Computer Graphics and Computer-Aided Design","Computer Networks and Communications","Hardware and Architecture","Theoretical Computer Science","Software"],"language":[{"iso":"eng"}]},{"title":"In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL","doi":"10.1016/j.jpdc.2021.10.007","date_updated":"2023-09-26T10:26:56Z","date_created":"2021-11-10T14:36:27Z","author":[{"first_name":"Marius","id":"40778","full_name":"Meyer, Marius","last_name":"Meyer"},{"full_name":"Kenter, Tobias","id":"3145","last_name":"Kenter","first_name":"Tobias"},{"first_name":"Christian","full_name":"Plessl, Christian","id":"16153","last_name":"Plessl","orcid":"0000-0001-5728-9982"}],"year":"2022","citation":{"chicago":"Meyer, Marius, Tobias Kenter, and Christian Plessl. “In-Depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs Using OpenCL.” <i>Journal of Parallel and Distributed Computing</i>, 2022. <a href=\"https://doi.org/10.1016/j.jpdc.2021.10.007\">https://doi.org/10.1016/j.jpdc.2021.10.007</a>.","ieee":"M. Meyer, T. Kenter, and C. Plessl, “In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL,” <i>Journal of Parallel and Distributed Computing</i>, 2022, doi: <a href=\"https://doi.org/10.1016/j.jpdc.2021.10.007\">10.1016/j.jpdc.2021.10.007</a>.","ama":"Meyer M, Kenter T, Plessl C. In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL. <i>Journal of Parallel and Distributed Computing</i>. Published online 2022. doi:<a href=\"https://doi.org/10.1016/j.jpdc.2021.10.007\">10.1016/j.jpdc.2021.10.007</a>","short":"M. Meyer, T. Kenter, C. Plessl, Journal of Parallel and Distributed Computing (2022).","mla":"Meyer, Marius, et al. “In-Depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs Using OpenCL.” <i>Journal of Parallel and Distributed Computing</i>, 2022, doi:<a href=\"https://doi.org/10.1016/j.jpdc.2021.10.007\">10.1016/j.jpdc.2021.10.007</a>.","bibtex":"@article{Meyer_Kenter_Plessl_2022, title={In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL}, DOI={<a href=\"https://doi.org/10.1016/j.jpdc.2021.10.007\">10.1016/j.jpdc.2021.10.007</a>}, journal={Journal of Parallel and Distributed Computing}, author={Meyer, Marius and Kenter, Tobias and Plessl, Christian}, year={2022} }","apa":"Meyer, M., Kenter, T., &#38; Plessl, C. (2022). In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL. <i>Journal of Parallel and Distributed Computing</i>. <a href=\"https://doi.org/10.1016/j.jpdc.2021.10.007\">https://doi.org/10.1016/j.jpdc.2021.10.007</a>"},"publication_status":"published","publication_identifier":{"issn":["0743-7315"]},"quality_controlled":"1","language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"27364","user_id":"15278","department":[{"_id":"27"},{"_id":"518"}],"status":"public","type":"journal_article","publication":"Journal of Parallel and Distributed Computing"},{"publisher":"Copernicus GmbH","date_created":"2022-11-23T12:03:29Z","title":"Light backscattering from numerical analog of planetary regoliths","year":"2022","keyword":["tet_topic_scattering"],"ddc":["530"],"language":[{"iso":"eng"}],"file":[{"creator":"fossie","date_created":"2022-11-23T12:07:10Z","date_updated":"2022-11-23T12:07:10Z","file_name":"2022-09 Grynko - EPSC2022 conference -151-print.pdf","file_id":"34137","access_level":"open_access","file_size":645190,"content_type":"application/pdf","relation":"main_file"}],"oa":"1","date_updated":"2026-01-17T16:42:35Z","author":[{"first_name":"Yevgen","id":"26059","full_name":"Grynko, Yevgen","last_name":"Grynko"},{"last_name":"Shkuratov","full_name":"Shkuratov, Yuriy","first_name":"Yuriy"},{"id":"42456","full_name":"Alhaddad, Samer","last_name":"Alhaddad","first_name":"Samer"},{"first_name":"Jens","full_name":"Förstner, Jens","id":"158","last_name":"Förstner","orcid":"0000-0001-7059-9862"}],"conference":{"end_date":"2022-09-23","location":"Granada, Spain","name":"16th Europlanet Science Congress 2022","start_date":"2022-09-18"},"doi":"10.5194/epsc2022-151","has_accepted_license":"1","publication_status":"published","citation":{"ieee":"Y. Grynko, Y. Shkuratov, S. Alhaddad, and J. Förstner, “Light backscattering from numerical analog of planetary regoliths,” presented at the 16th Europlanet Science Congress 2022, Granada, Spain, 2022, doi: <a href=\"https://doi.org/10.5194/epsc2022-151\">10.5194/epsc2022-151</a>.","chicago":"Grynko, Yevgen, Yuriy Shkuratov, Samer Alhaddad, and Jens Förstner. “Light Backscattering from Numerical Analog of Planetary Regoliths.” Copernicus GmbH, 2022. <a href=\"https://doi.org/10.5194/epsc2022-151\">https://doi.org/10.5194/epsc2022-151</a>.","ama":"Grynko Y, Shkuratov Y, Alhaddad S, Förstner J. Light backscattering from numerical analog of planetary regoliths. In: Copernicus GmbH; 2022. doi:<a href=\"https://doi.org/10.5194/epsc2022-151\">10.5194/epsc2022-151</a>","mla":"Grynko, Yevgen, et al. <i>Light Backscattering from Numerical Analog of Planetary Regoliths</i>. 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