[{"doi":"10.1109/MM.2022.3202091","language":[{"iso":"eng"}],"main_file_link":[{"url":"https://ieeexplore.ieee.org/document/9933377"}],"intvolume":"        42","publication_status":"published","date_updated":"2023-04-04T15:09:17Z","author":[{"id":"55631","orcid":"0000-0003-4987-5708","first_name":"Felix","last_name":"Jentzsch","full_name":"Jentzsch, Felix"},{"full_name":"Umuroglu, Yaman","last_name":"Umuroglu","first_name":"Yaman"},{"first_name":"Alessandro","last_name":"Pappalardo","full_name":"Pappalardo, Alessandro"},{"full_name":"Blott, Michaela","last_name":"Blott","first_name":"Michaela"},{"last_name":"Platzner","first_name":"Marco","full_name":"Platzner, Marco","id":"398"}],"year":"2022","title":"RadioML Meets FINN: Enabling Future RF Applications With FPGA Streaming Architectures","department":[{"_id":"78"}],"type":"journal_article","date_created":"2022-11-03T14:42:16Z","abstract":[{"text":"Deep neural networks (DNNs) are penetrating into a broad spectrum of applications and replacing manual algorithmic implementations, including the radio frequency communications domain with classical signal processing algorithms. However, the high throughput (gigasamples per second) and low latency requirements of this application domain pose a significant hurdle for adopting computationally demanding DNNs. In this article, we explore highly specialized DNN inference accelerator approaches on field-programmable gate arrays (FPGAs) for RadioML modulation classification. Using an automated end-to-end flow for the generation of the FPGA solution, we can easily explore a spectrum of solutions that optimize for different design targets, including accuracy, power efficiency, resources, throughput, and latency. By leveraging reduced precision arithmetic and customized streaming dataflow, we demonstrate a solution that meets the application requirements and outperforms alternative FPGA efforts by 3.5x in terms of throughput. Against modern embedded graphics processing units (GPUs), we measure >10x higher throughput and >100x lower latency under comparable accuracy and power envelopes.","lang":"eng"}],"issue":"6","publication":"IEEE Micro","volume":42,"user_id":"55631","publisher":"IEEE","_id":"33990","page":"125-133","status":"public","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"ieee":"F. Jentzsch, Y. Umuroglu, A. Pappalardo, M. Blott, and M. Platzner, “RadioML Meets FINN: Enabling Future RF Applications With FPGA Streaming Architectures,” <i>IEEE Micro</i>, vol. 42, no. 6, pp. 125–133, 2022, doi: <a href=\"https://doi.org/10.1109/MM.2022.3202091\">10.1109/MM.2022.3202091</a>.","apa":"Jentzsch, F., Umuroglu, Y., Pappalardo, A., Blott, M., &#38; Platzner, M. (2022). RadioML Meets FINN: Enabling Future RF Applications With FPGA Streaming Architectures. <i>IEEE Micro</i>, <i>42</i>(6), 125–133. <a href=\"https://doi.org/10.1109/MM.2022.3202091\">https://doi.org/10.1109/MM.2022.3202091</a>","short":"F. Jentzsch, Y. Umuroglu, A. Pappalardo, M. Blott, M. Platzner, IEEE Micro 42 (2022) 125–133.","chicago":"Jentzsch, Felix, Yaman Umuroglu, Alessandro Pappalardo, Michaela Blott, and Marco Platzner. “RadioML Meets FINN: Enabling Future RF Applications With FPGA Streaming Architectures.” <i>IEEE Micro</i> 42, no. 6 (2022): 125–33. <a href=\"https://doi.org/10.1109/MM.2022.3202091\">https://doi.org/10.1109/MM.2022.3202091</a>.","mla":"Jentzsch, Felix, et al. “RadioML Meets FINN: Enabling Future RF Applications With FPGA Streaming Architectures.” <i>IEEE Micro</i>, vol. 42, no. 6, IEEE, 2022, pp. 125–33, doi:<a href=\"https://doi.org/10.1109/MM.2022.3202091\">10.1109/MM.2022.3202091</a>.","bibtex":"@article{Jentzsch_Umuroglu_Pappalardo_Blott_Platzner_2022, title={RadioML Meets FINN: Enabling Future RF Applications With FPGA Streaming Architectures}, volume={42}, DOI={<a href=\"https://doi.org/10.1109/MM.2022.3202091\">10.1109/MM.2022.3202091</a>}, number={6}, journal={IEEE Micro}, publisher={IEEE}, author={Jentzsch, Felix and Umuroglu, Yaman and Pappalardo, Alessandro and Blott, Michaela and Platzner, Marco}, year={2022}, pages={125–133} }","ama":"Jentzsch F, Umuroglu Y, Pappalardo A, Blott M, Platzner M. RadioML Meets FINN: Enabling Future RF Applications With FPGA Streaming Architectures. <i>IEEE Micro</i>. 2022;42(6):125-133. doi:<a href=\"https://doi.org/10.1109/MM.2022.3202091\">10.1109/MM.2022.3202091</a>"}},{"article_number":"015002","language":[{"iso":"eng"}],"doi":"10.1088/2515-7639/ac3384","title":"Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4","year":"2022","author":[{"id":"23261","first_name":"Sergej","last_name":"Neufeld","full_name":"Neufeld, Sergej"},{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X"},{"id":"468","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"eissn":["2515-7639"]},"publication_status":"published","date_updated":"2023-04-20T14:01:16Z","article_type":"original","intvolume":"         5","file":[{"content_type":"application/pdf","file_id":"27705","title":"Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4","access_level":"open_access","file_size":2687065,"file_name":"Neufeld_2022_J._Phys._Mater._5_015002.pdf","date_updated":"2021-11-22T17:57:00Z","relation":"main_file","date_created":"2021-11-22T17:57:00Z","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","creator":"schindlm"}],"date_created":"2021-10-20T13:00:04Z","type":"journal_article","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"170"},{"_id":"35"}],"publication":"Journal of Physics: Materials","issue":"1","abstract":[{"text":"Many-body perturbation theory based on density-functional theory calculations is used to determine the quasiparticle band structures and the dielectric functions of the isomorphic ferroelectrics rubidium titanyl phosphate (RbTiOPO4) and potassium titanyl arsenide (KTiOAsO4). Self-energy corrections of more than 2 eV are found to widen the transport band gaps of both materials considerably to 5.3 and 5.2 eV, respectively. At the same time, both materials are characterized by strong exciton binding energies of 1.4 and 1.5 eV, respectively. The solution of the Bethe-Salpeter equation based on the quasiparticle energies results in onsets of the optical absorption within the range of the measured data.","lang":"eng"}],"_id":"26627","funded_apc":"1","publisher":"IOP Publishing","user_id":"16199","ddc":["530"],"volume":5,"status":"public","has_accepted_license":"1","external_id":{"isi":["000721060500001"]},"oa":"1","file_date_updated":"2021-11-22T17:57:00Z","isi":"1","citation":{"bibtex":"@article{Neufeld_Schindlmayr_Schmidt_2022, title={Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4}, volume={5}, DOI={<a href=\"https://doi.org/10.1088/2515-7639/ac3384\">10.1088/2515-7639/ac3384</a>}, number={1015002}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld, Sergej and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2022} }","ama":"Neufeld S, Schindlmayr A, Schmidt WG. Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4. <i>Journal of Physics: Materials</i>. 2022;5(1). doi:<a href=\"https://doi.org/10.1088/2515-7639/ac3384\">10.1088/2515-7639/ac3384</a>","mla":"Neufeld, Sergej, et al. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” <i>Journal of Physics: Materials</i>, vol. 5, no. 1, 015002, IOP Publishing, 2022, doi:<a href=\"https://doi.org/10.1088/2515-7639/ac3384\">10.1088/2515-7639/ac3384</a>.","short":"S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 5 (2022).","chicago":"Neufeld, Sergej, Arno Schindlmayr, and Wolf Gero Schmidt. “Quasiparticle Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” <i>Journal of Physics: Materials</i> 5, no. 1 (2022). <a href=\"https://doi.org/10.1088/2515-7639/ac3384\">https://doi.org/10.1088/2515-7639/ac3384</a>.","ieee":"S. Neufeld, A. Schindlmayr, and W. G. Schmidt, “Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4,” <i>Journal of Physics: Materials</i>, vol. 5, no. 1, Art. no. 015002, 2022, doi: <a href=\"https://doi.org/10.1088/2515-7639/ac3384\">10.1088/2515-7639/ac3384</a>.","apa":"Neufeld, S., Schindlmayr, A., &#38; Schmidt, W. G. (2022). Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4. <i>Journal of Physics: Materials</i>, <i>5</i>(1), Article 015002. <a href=\"https://doi.org/10.1088/2515-7639/ac3384\">https://doi.org/10.1088/2515-7639/ac3384</a>"},"quality_controlled":"1","project":[{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142 - B07: TRR 142 - Subproject B07","_id":"168"}]},{"author":[{"first_name":"Luis Joel","last_name":"Glahn","full_name":"Glahn, Luis Joel"},{"last_name":"Ruiz Alvarado","first_name":"Isaac Azahel","orcid":"0000-0002-4710-1170","full_name":"Ruiz Alvarado, Isaac Azahel","id":"79462"},{"full_name":"Neufeld, Sergej","last_name":"Neufeld","first_name":"Sergej"},{"first_name":"Mohammad Amin","last_name":"Zare Pour","full_name":"Zare Pour, Mohammad Amin"},{"last_name":"Paszuk","first_name":"Agnieszka","full_name":"Paszuk, Agnieszka"},{"full_name":"Ostheimer, David","first_name":"David","last_name":"Ostheimer"},{"full_name":"Shekarabi, Sahar","last_name":"Shekarabi","first_name":"Sahar"},{"full_name":"Romanyuk, Oleksandr","first_name":"Oleksandr","last_name":"Romanyuk"},{"full_name":"Moritz, Dominik Christian","last_name":"Moritz","first_name":"Dominik Christian"},{"full_name":"Hofmann, Jan Philipp","last_name":"Hofmann","first_name":"Jan Philipp"},{"last_name":"Jaegermann","first_name":"Wolfram","full_name":"Jaegermann, Wolfram"},{"full_name":"Hannappel, Thomas","last_name":"Hannappel","first_name":"Thomas"},{"id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"issn":["0370-1972","1521-3951"]},"year":"2022","title":"Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties","intvolume":"       259","publication_status":"published","date_updated":"2023-04-20T13:59:01Z","language":[{"iso":"eng"}],"article_number":"2200308","doi":"10.1002/pssb.202200308","issue":"11","publication":"physica status solidi (b)","date_created":"2023-01-20T09:19:43Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"type":"journal_article","keyword":["Condensed Matter Physics","Electronic","Optical and Magnetic Materials"],"status":"public","_id":"37656","publisher":"Wiley","volume":259,"user_id":"16199","citation":{"apa":"Glahn, L. J., Ruiz Alvarado, I. A., Neufeld, S., Zare Pour, M. A., Paszuk, A., Ostheimer, D., Shekarabi, S., Romanyuk, O., Moritz, D. C., Hofmann, J. P., Jaegermann, W., Hannappel, T., &#38; Schmidt, W. G. (2022). Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties. <i>Physica Status Solidi (b)</i>, <i>259</i>(11), Article 2200308. <a href=\"https://doi.org/10.1002/pssb.202200308\">https://doi.org/10.1002/pssb.202200308</a>","ieee":"L. J. Glahn <i>et al.</i>, “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties,” <i>physica status solidi (b)</i>, vol. 259, no. 11, Art. no. 2200308, 2022, doi: <a href=\"https://doi.org/10.1002/pssb.202200308\">10.1002/pssb.202200308</a>.","chicago":"Glahn, Luis Joel, Isaac Azahel Ruiz Alvarado, Sergej Neufeld, Mohammad Amin Zare Pour, Agnieszka Paszuk, David Ostheimer, Sahar Shekarabi, et al. “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties.” <i>Physica Status Solidi (b)</i> 259, no. 11 (2022). <a href=\"https://doi.org/10.1002/pssb.202200308\">https://doi.org/10.1002/pssb.202200308</a>.","short":"L.J. Glahn, I.A. Ruiz Alvarado, S. Neufeld, M.A. Zare Pour, A. Paszuk, D. Ostheimer, S. Shekarabi, O. Romanyuk, D.C. Moritz, J.P. Hofmann, W. Jaegermann, T. Hannappel, W.G. Schmidt, Physica Status Solidi (b) 259 (2022).","mla":"Glahn, Luis Joel, et al. “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties.” <i>Physica Status Solidi (b)</i>, vol. 259, no. 11, 2200308, Wiley, 2022, doi:<a href=\"https://doi.org/10.1002/pssb.202200308\">10.1002/pssb.202200308</a>.","ama":"Glahn LJ, Ruiz Alvarado IA, Neufeld S, et al. Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties. <i>physica status solidi (b)</i>. 2022;259(11). doi:<a href=\"https://doi.org/10.1002/pssb.202200308\">10.1002/pssb.202200308</a>","bibtex":"@article{Glahn_Ruiz Alvarado_Neufeld_Zare Pour_Paszuk_Ostheimer_Shekarabi_Romanyuk_Moritz_Hofmann_et al._2022, title={Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties}, volume={259}, DOI={<a href=\"https://doi.org/10.1002/pssb.202200308\">10.1002/pssb.202200308</a>}, number={112200308}, journal={physica status solidi (b)}, publisher={Wiley}, author={Glahn, Luis Joel and Ruiz Alvarado, Isaac Azahel and Neufeld, Sergej and Zare Pour, Mohammad Amin and Paszuk, Agnieszka and Ostheimer, David and Shekarabi, Sahar and Romanyuk, Oleksandr and Moritz, Dominik Christian and Hofmann, Jan Philipp and et al.}, year={2022} }"},"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"publication":"ACS Omega","issue":"23","keyword":["General Chemical Engineering","General Chemistry"],"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"date_created":"2023-01-20T11:16:22Z","publication_status":"published","date_updated":"2023-04-20T13:59:34Z","intvolume":"         7","title":"Water/InP(001) from Density Functional Theory","year":"2022","publication_identifier":{"issn":["2470-1343","2470-1343"]},"author":[{"id":"79462","orcid":"0000-0002-4710-1170","first_name":"Isaac Azahel","last_name":"Ruiz Alvarado","full_name":"Ruiz Alvarado, Isaac Azahel"},{"last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"}],"doi":"10.1021/acsomega.2c00948","language":[{"iso":"eng"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"chicago":"Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from Density Functional Theory.” <i>ACS Omega</i> 7, no. 23 (2022): 19355–64. <a href=\"https://doi.org/10.1021/acsomega.2c00948\">https://doi.org/10.1021/acsomega.2c00948</a>.","short":"I.A. Ruiz Alvarado, W.G. Schmidt, ACS Omega 7 (2022) 19355–19364.","apa":"Ruiz Alvarado, I. A., &#38; Schmidt, W. G. (2022). Water/InP(001) from Density Functional Theory. <i>ACS Omega</i>, <i>7</i>(23), 19355–19364. <a href=\"https://doi.org/10.1021/acsomega.2c00948\">https://doi.org/10.1021/acsomega.2c00948</a>","ieee":"I. A. Ruiz Alvarado and W. G. Schmidt, “Water/InP(001) from Density Functional Theory,” <i>ACS Omega</i>, vol. 7, no. 23, pp. 19355–19364, 2022, doi: <a href=\"https://doi.org/10.1021/acsomega.2c00948\">10.1021/acsomega.2c00948</a>.","ama":"Ruiz Alvarado IA, Schmidt WG. Water/InP(001) from Density Functional Theory. <i>ACS Omega</i>. 2022;7(23):19355-19364. doi:<a href=\"https://doi.org/10.1021/acsomega.2c00948\">10.1021/acsomega.2c00948</a>","bibtex":"@article{Ruiz Alvarado_Schmidt_2022, title={Water/InP(001) from Density Functional Theory}, volume={7}, DOI={<a href=\"https://doi.org/10.1021/acsomega.2c00948\">10.1021/acsomega.2c00948</a>}, number={23}, journal={ACS Omega}, publisher={American Chemical Society (ACS)}, author={Ruiz Alvarado, Isaac Azahel and Schmidt, Wolf Gero}, year={2022}, pages={19355–19364} }","mla":"Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from Density Functional Theory.” <i>ACS Omega</i>, vol. 7, no. 23, American Chemical Society (ACS), 2022, pp. 19355–64, doi:<a href=\"https://doi.org/10.1021/acsomega.2c00948\">10.1021/acsomega.2c00948</a>."},"status":"public","user_id":"16199","volume":7,"page":"19355-19364","_id":"37710","publisher":"American Chemical Society (ACS)"},{"page":"47255-47261","_id":"37681","publisher":"American Chemical Society (ACS)","user_id":"16199","volume":14,"status":"public","citation":{"chicago":"Moritz, Dominik Christian, Isaac Azahel Ruiz Alvarado, Mohammad Amin Zare Pour, Agnieszka Paszuk, Tilo Frieß, Erich Runge, Jan P. Hofmann, Thomas Hannappel, Wolf Gero Schmidt, and Wolfram Jaegermann. “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water.” <i>ACS Applied Materials &#38;amp; Interfaces</i> 14, no. 41 (2022): 47255–61. <a href=\"https://doi.org/10.1021/acsami.2c13352\">https://doi.org/10.1021/acsami.2c13352</a>.","short":"D.C. Moritz, I.A. Ruiz Alvarado, M.A. Zare Pour, A. Paszuk, T. Frieß, E. Runge, J.P. Hofmann, T. Hannappel, W.G. Schmidt, W. Jaegermann, ACS Applied Materials &#38;amp; Interfaces 14 (2022) 47255–47261.","apa":"Moritz, D. C., Ruiz Alvarado, I. A., Zare Pour, M. A., Paszuk, A., Frieß, T., Runge, E., Hofmann, J. P., Hannappel, T., Schmidt, W. G., &#38; Jaegermann, W. (2022). P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water. <i>ACS Applied Materials &#38;amp; Interfaces</i>, <i>14</i>(41), 47255–47261. <a href=\"https://doi.org/10.1021/acsami.2c13352\">https://doi.org/10.1021/acsami.2c13352</a>","ieee":"D. C. Moritz <i>et al.</i>, “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water,” <i>ACS Applied Materials &#38;amp; Interfaces</i>, vol. 14, no. 41, pp. 47255–47261, 2022, doi: <a href=\"https://doi.org/10.1021/acsami.2c13352\">10.1021/acsami.2c13352</a>.","ama":"Moritz DC, Ruiz Alvarado IA, Zare Pour MA, et al. P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water. <i>ACS Applied Materials &#38;amp; Interfaces</i>. 2022;14(41):47255-47261. doi:<a href=\"https://doi.org/10.1021/acsami.2c13352\">10.1021/acsami.2c13352</a>","bibtex":"@article{Moritz_Ruiz Alvarado_Zare Pour_Paszuk_Frieß_Runge_Hofmann_Hannappel_Schmidt_Jaegermann_2022, title={P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water}, volume={14}, DOI={<a href=\"https://doi.org/10.1021/acsami.2c13352\">10.1021/acsami.2c13352</a>}, number={41}, journal={ACS Applied Materials &#38;amp; Interfaces}, publisher={American Chemical Society (ACS)}, author={Moritz, Dominik Christian and Ruiz Alvarado, Isaac Azahel and Zare Pour, Mohammad Amin and Paszuk, Agnieszka and Frieß, Tilo and Runge, Erich and Hofmann, Jan P. and Hannappel, Thomas and Schmidt, Wolf Gero and Jaegermann, Wolfram}, year={2022}, pages={47255–47261} }","mla":"Moritz, Dominik Christian, et al. “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water.” <i>ACS Applied Materials &#38;amp; Interfaces</i>, vol. 14, no. 41, American Chemical Society (ACS), 2022, pp. 47255–61, doi:<a href=\"https://doi.org/10.1021/acsami.2c13352\">10.1021/acsami.2c13352</a>."},"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"doi":"10.1021/acsami.2c13352","year":"2022","title":"P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water","publication_identifier":{"issn":["1944-8244","1944-8252"]},"author":[{"full_name":"Moritz, Dominik Christian","last_name":"Moritz","first_name":"Dominik Christian"},{"first_name":"Isaac Azahel","last_name":"Ruiz Alvarado","orcid":"0000-0002-4710-1170","full_name":"Ruiz Alvarado, Isaac Azahel","id":"79462"},{"full_name":"Zare Pour, Mohammad Amin","first_name":"Mohammad Amin","last_name":"Zare Pour"},{"full_name":"Paszuk, Agnieszka","last_name":"Paszuk","first_name":"Agnieszka"},{"last_name":"Frieß","first_name":"Tilo","full_name":"Frieß, Tilo"},{"last_name":"Runge","first_name":"Erich","full_name":"Runge, Erich"},{"last_name":"Hofmann","first_name":"Jan P.","full_name":"Hofmann, Jan P."},{"first_name":"Thomas","last_name":"Hannappel","full_name":"Hannappel, Thomas"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"Wolfram","last_name":"Jaegermann","full_name":"Jaegermann, Wolfram"}],"date_updated":"2023-04-20T14:30:51Z","publication_status":"published","intvolume":"        14","date_created":"2023-01-20T10:02:58Z","type":"journal_article","keyword":["General Materials Science"],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"publication":"ACS Applied Materials &amp; Interfaces","issue":"41"},{"user_id":"16199","volume":12,"page":"13999-14006","publisher":"Royal Society of Chemistry (RSC)","_id":"40423","status":"public","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"bibtex":"@article{Bauch_Dong_Schumacher_2022, title={Protonation-induced charge transfer and polaron formation in organic semiconductors doped by Lewis acids}, volume={12}, DOI={<a href=\"https://doi.org/10.1039/d2ra02032g\">10.1039/d2ra02032g</a>}, number={22}, journal={RSC Advances}, publisher={Royal Society of Chemistry (RSC)}, author={Bauch, Fabian and Dong, Chuan-Ding and Schumacher, Stefan}, year={2022}, pages={13999–14006} }","ama":"Bauch F, Dong C-D, Schumacher S. Protonation-induced charge transfer and polaron formation in organic semiconductors doped by Lewis acids. <i>RSC Advances</i>. 2022;12(22):13999-14006. doi:<a href=\"https://doi.org/10.1039/d2ra02032g\">10.1039/d2ra02032g</a>","mla":"Bauch, Fabian, et al. “Protonation-Induced Charge Transfer and Polaron Formation in Organic Semiconductors Doped by Lewis Acids.” <i>RSC Advances</i>, vol. 12, no. 22, Royal Society of Chemistry (RSC), 2022, pp. 13999–4006, doi:<a href=\"https://doi.org/10.1039/d2ra02032g\">10.1039/d2ra02032g</a>.","short":"F. Bauch, C.-D. Dong, S. Schumacher, RSC Advances 12 (2022) 13999–14006.","chicago":"Bauch, Fabian, Chuan-Ding Dong, and Stefan Schumacher. “Protonation-Induced Charge Transfer and Polaron Formation in Organic Semiconductors Doped by Lewis Acids.” <i>RSC Advances</i> 12, no. 22 (2022): 13999–6. <a href=\"https://doi.org/10.1039/d2ra02032g\">https://doi.org/10.1039/d2ra02032g</a>.","ieee":"F. Bauch, C.-D. Dong, and S. Schumacher, “Protonation-induced charge transfer and polaron formation in organic semiconductors doped by Lewis acids,” <i>RSC Advances</i>, vol. 12, no. 22, pp. 13999–14006, 2022, doi: <a href=\"https://doi.org/10.1039/d2ra02032g\">10.1039/d2ra02032g</a>.","apa":"Bauch, F., Dong, C.-D., &#38; Schumacher, S. (2022). 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A front-tracking method for two-phase flow simulation with no spurious currents. <i>Journal of Computational Physics</i>, <i>456</i>, Article 1110066."},"quality_controlled":"1","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2023-04-27T15:58:12Z","type":"journal_article","department":[{"_id":"145"}]},{"date_updated":"2023-05-01T07:53:08Z","publication_status":"published","intvolume":"       251","year":"2022","title":"Modelling film and rivulet flows on microstructured surfaces using CFD methods","publication_identifier":{"issn":["0009-2509"]},"author":[{"full_name":"Bertling, René","first_name":"René","last_name":"Bertling","id":"30050"},{"full_name":"Hack, M.","first_name":"M.","last_name":"Hack"},{"last_name":"Ausner","first_name":"I.","full_name":"Ausner, I."},{"full_name":"Horschitz, B.","first_name":"B.","last_name":"Horschitz"},{"id":"70108","full_name":"Bernemann, Sören Antonius","first_name":"Sören Antonius","last_name":"Bernemann"},{"id":"665","full_name":"Kenig, Eugeny","first_name":"Eugeny","last_name":"Kenig"}],"doi":"10.1016/j.ces.2021.117414","article_number":"117414","language":[{"iso":"eng"}],"publication":"Chemical Engineering Science","keyword":["Applied Mathematics","Industrial and Manufacturing Engineering","General Chemical Engineering","General Chemistry"],"type":"journal_article","department":[{"_id":"9"},{"_id":"145"}],"date_created":"2022-03-28T07:26:33Z","status":"public","user_id":"30050","volume":251,"publisher":"Elsevier BV","_id":"30591","quality_controlled":"1","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"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>.","short":"R. Bertling, M. Hack, I. Ausner, B. Horschitz, S.A. Bernemann, E. Kenig, Chemical Engineering Science 251 (2022).","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>.","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>","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} }","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>","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>."}},{"publication":"Proceedings of the 29th International Conference on Computational Linguistics","citation":{"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.","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.","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.","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.","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.","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} }"},"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."}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"place":"Gyeongju, Republic of Korea","date_created":"2022-10-15T19:33:10Z","type":"conference","oa":"1","department":[{"_id":"574"},{"_id":"760"}],"status":"public","title":"CausalQA: A Benchmark for Causal Question Answering","year":"2022","author":[{"last_name":"Bondarenko","first_name":"Alexander","full_name":"Bondarenko, Alexander"},{"full_name":"Wolska, Magdalena","last_name":"Wolska","first_name":"Magdalena"},{"id":"11871","orcid":"0000-0002-4525-6865","last_name":"Heindorf","first_name":"Stefan","full_name":"Heindorf, Stefan"},{"first_name":"Lukas","last_name":"Blübaum","full_name":"Blübaum, Lukas"},{"id":"65716","full_name":"Ngonga Ngomo, Axel-Cyrille","last_name":"Ngonga Ngomo","first_name":"Axel-Cyrille"},{"full_name":"Stein, Benno","last_name":"Stein","first_name":"Benno"},{"last_name":"Braslavski","first_name":"Pavel","full_name":"Braslavski, Pavel"},{"first_name":"Matthias","last_name":"Hagen","full_name":"Hagen, Matthias"},{"full_name":"Potthast, Martin","last_name":"Potthast","first_name":"Martin"}],"date_updated":"2023-07-02T18:14:01Z","page":"3296–3308","main_file_link":[{"open_access":"1","url":"https://aclanthology.org/2022.coling-1.291.pdf"}],"publisher":"International Committee on Computational Linguistics","_id":"33739","language":[{"iso":"eng"}],"user_id":"11871"},{"date_updated":"2023-07-28T08:03:41Z","author":[{"first_name":"Vikram","last_name":"Gavini","full_name":"Gavini, Vikram"},{"first_name":"Stefano","last_name":"Baroni","full_name":"Baroni, Stefano"},{"full_name":"Blum, Volker","last_name":"Blum","first_name":"Volker"},{"last_name":"Bowler","first_name":"David R.","full_name":"Bowler, David R."},{"full_name":"Buccheri, Alexander","last_name":"Buccheri","first_name":"Alexander"},{"full_name":"Chelikowsky, James R.","last_name":"Chelikowsky","first_name":"James R."},{"full_name":"Das, Sambit","last_name":"Das","first_name":"Sambit"},{"first_name":"William","last_name":"Dawson","full_name":"Dawson, William"},{"full_name":"Delugas, Pietro","first_name":"Pietro","last_name":"Delugas"},{"full_name":"Dogan, Mehmet","first_name":"Mehmet","last_name":"Dogan"},{"full_name":"Draxl, Claudia","first_name":"Claudia","last_name":"Draxl"},{"full_name":"Galli, Giulia","first_name":"Giulia","last_name":"Galli"},{"full_name":"Genovese, Luigi","last_name":"Genovese","first_name":"Luigi"},{"first_name":"Paolo","last_name":"Giannozzi","full_name":"Giannozzi, Paolo"},{"full_name":"Giantomassi, Matteo","last_name":"Giantomassi","first_name":"Matteo"},{"full_name":"Gonze, Xavier","first_name":"Xavier","last_name":"Gonze"},{"full_name":"Govoni, Marco","first_name":"Marco","last_name":"Govoni"},{"full_name":"Gulans, Andris","first_name":"Andris","last_name":"Gulans"},{"full_name":"Gygi, François","last_name":"Gygi","first_name":"François"},{"full_name":"Herbert, John M.","last_name":"Herbert","first_name":"John M."},{"full_name":"Kokott, Sebastian","last_name":"Kokott","first_name":"Sebastian"},{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"},{"first_name":"Kai-Hsin","last_name":"Liou","full_name":"Liou, Kai-Hsin"},{"first_name":"Tsuyoshi","last_name":"Miyazaki","full_name":"Miyazaki, Tsuyoshi"},{"full_name":"Motamarri, Phani","first_name":"Phani","last_name":"Motamarri"},{"full_name":"Nakata, Ayako","last_name":"Nakata","first_name":"Ayako"},{"last_name":"Pask","first_name":"John E.","full_name":"Pask, John E."},{"id":"16153","last_name":"Plessl","orcid":"0000-0001-5728-9982","first_name":"Christian","full_name":"Plessl, Christian"},{"full_name":"Ratcliff, Laura E.","first_name":"Laura E.","last_name":"Ratcliff"},{"last_name":"Richard","first_name":"Ryan M.","full_name":"Richard, Ryan M."},{"first_name":"Mariana","last_name":"Rossi","full_name":"Rossi, Mariana"},{"full_name":"Schade, Robert","orcid":"0000-0002-6268-539","first_name":"Robert","last_name":"Schade","id":"75963"},{"full_name":"Scheffler, Matthias","last_name":"Scheffler","first_name":"Matthias"},{"full_name":"Schütt, Ole","first_name":"Ole","last_name":"Schütt"},{"full_name":"Suryanarayana, Phanish","first_name":"Phanish","last_name":"Suryanarayana"},{"last_name":"Torrent","first_name":"Marc","full_name":"Torrent, Marc"},{"full_name":"Truflandier, Lionel","first_name":"Lionel","last_name":"Truflandier"},{"full_name":"Windus, Theresa L.","last_name":"Windus","first_name":"Theresa L."},{"last_name":"Xu","first_name":"Qimen","full_name":"Xu, Qimen"},{"last_name":"Yu","first_name":"Victor W. -Z.","full_name":"Yu, Victor W. -Z."},{"last_name":"Perez","first_name":"Danny","full_name":"Perez, Danny"}],"status":"public","title":"Roadmap on Electronic Structure Codes in the Exascale Era","year":"2022","user_id":"24135","_id":"33493","language":[{"iso":"eng"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"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"}],"citation":{"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.","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} }","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).","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.","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>.","ieee":"V. Gavini <i>et al.</i>, “Roadmap on Electronic Structure Codes in the Exascale Era,” <i>arXiv:2209.12747</i>. 2022."},"publication":"arXiv:2209.12747","department":[{"_id":"27"},{"_id":"518"}],"type":"preprint","date_created":"2022-09-28T05:25:10Z","external_id":{"arxiv":["2209.12747"]}},{"oa":"1","department":[{"_id":"27"},{"_id":"518"}],"type":"conference","date_created":"2023-07-28T11:51:55Z","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"quality_controlled":"1","citation":{"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.","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} }","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>","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>."},"publication":"International Conference on High Performance Computing in Asia-Pacific Region","doi":"10.1145/3492805.3492808","user_id":"3145","_id":"46193","publisher":"ACM","language":[{"iso":"eng"}],"main_file_link":[{"open_access":"1","url":"https://dl.acm.org/doi/pdf/10.1145/3492805.3492808"}],"date_updated":"2023-07-28T11:53:15Z","publication_status":"published","author":[{"first_name":"Martin","last_name":"Karp","full_name":"Karp, Martin"},{"first_name":"Artur","last_name":"Podobas","full_name":"Podobas, Artur"},{"id":"3145","last_name":"Kenter","first_name":"Tobias","full_name":"Kenter, Tobias"},{"full_name":"Jansson, Niclas","first_name":"Niclas","last_name":"Jansson"},{"last_name":"Plessl","first_name":"Christian","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153"},{"first_name":"Philipp","last_name":"Schlatter","full_name":"Schlatter, Philipp"},{"full_name":"Markidis, Stefano","last_name":"Markidis","first_name":"Stefano"}],"status":"public","year":"2022","title":"A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges"},{"user_id":"75963","_id":"32404","language":[{"iso":"eng"}],"main_file_link":[{"url":"https://arxiv.org/abs/2205.14741"}],"date_updated":"2023-08-02T14:55:35Z","author":[{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"},{"id":"16153","full_name":"Plessl, Christian","first_name":"Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl"},{"id":"75963","full_name":"Schade, Robert","orcid":"0000-0002-6268-539","last_name":"Schade","first_name":"Robert"},{"first_name":"Ole","last_name":"Schütt","full_name":"Schütt, Ole"}],"year":"2022","status":"public","title":"CP2K on the road to exascale","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"type":"preprint","date_created":"2022-07-22T08:14:08Z","external_id":{"arxiv":["2205.14741"]},"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"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"}],"citation":{"apa":"Kühne, T., Plessl, C., Schade, R., &#38; Schütt, O. (2022). CP2K on the road to exascale. In <i>arXiv:2205.14741</i>.","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.","short":"T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).","mla":"Kühne, Thomas, et al. “CP2K on the Road to Exascale.” <i>ArXiv:2205.14741</i>, 2022.","ama":"Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. <i>arXiv:220514741</i>. Published online 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} }"},"publication":"arXiv:2205.14741"},{"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."}],"date_created":"2022-08-29T14:07:01Z","type":"journal_article","department":[{"_id":"27"},{"_id":"518"}],"title":"Parallel quantum chemistry on noisy intermediate-scale quantum computers","year":"2022","author":[{"id":"75963","full_name":"Schade, Robert","last_name":"Schade","orcid":"0000-0002-6268-539","first_name":"Robert"},{"last_name":"Bauer","first_name":"Carsten","full_name":"Bauer, Carsten","id":"90082"},{"id":"50177","full_name":"Tamoev, Konstantin","first_name":"Konstantin","last_name":"Tamoev"},{"full_name":"Mazur, Lukas","first_name":"Lukas","last_name":"Mazur","orcid":" 0000-0001-6304-7082","id":"90492"},{"full_name":"Plessl, Christian","first_name":"Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","id":"16153"},{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"}],"publication_status":"published","date_updated":"2023-08-02T15:04:22Z","article_type":"original","intvolume":"         4","main_file_link":[{"url":"https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.4.033160","open_access":"1"}],"language":[{"iso":"eng"}],"doi":"10.1103/PhysRevResearch.4.033160","citation":{"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>.","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>","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>.","short":"R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev. Research 4 (2022) 033160.","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>","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>.","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} }"},"quality_controlled":"1","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"oa":"1","status":"public","page":"033160","publisher":"American Physical Society","_id":"33226","user_id":"75963","volume":4},{"_id":"46275","language":[{"iso":"eng"}],"user_id":"75963","author":[{"first_name":"Vikram","last_name":"Gavini","full_name":"Gavini, Vikram"},{"full_name":"Baroni, Stefano","last_name":"Baroni","first_name":"Stefano"},{"first_name":"Volker","last_name":"Blum","full_name":"Blum, Volker"},{"full_name":"Bowler, David R.","last_name":"Bowler","first_name":"David R."},{"full_name":"Buccheri, Alexander","first_name":"Alexander","last_name":"Buccheri"},{"full_name":"Chelikowsky, James R.","first_name":"James R.","last_name":"Chelikowsky"},{"first_name":"Sambit","last_name":"Das","full_name":"Das, Sambit"},{"full_name":"Dawson, William","last_name":"Dawson","first_name":"William"},{"full_name":"Delugas, Pietro","first_name":"Pietro","last_name":"Delugas"},{"last_name":"Dogan","first_name":"Mehmet","full_name":"Dogan, Mehmet"},{"last_name":"Draxl","first_name":"Claudia","full_name":"Draxl, Claudia"},{"full_name":"Galli, Giulia","first_name":"Giulia","last_name":"Galli"},{"last_name":"Genovese","first_name":"Luigi","full_name":"Genovese, Luigi"},{"last_name":"Giannozzi","first_name":"Paolo","full_name":"Giannozzi, Paolo"},{"last_name":"Giantomassi","first_name":"Matteo","full_name":"Giantomassi, Matteo"},{"full_name":"Gonze, Xavier","last_name":"Gonze","first_name":"Xavier"},{"full_name":"Govoni, Marco","first_name":"Marco","last_name":"Govoni"},{"last_name":"Gulans","first_name":"Andris","full_name":"Gulans, Andris"},{"last_name":"Gygi","first_name":"François","full_name":"Gygi, François"},{"last_name":"Herbert","first_name":"John M.","full_name":"Herbert, John M."},{"last_name":"Kokott","first_name":"Sebastian","full_name":"Kokott, Sebastian"},{"last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079"},{"first_name":"Kai-Hsin","last_name":"Liou","full_name":"Liou, Kai-Hsin"},{"full_name":"Miyazaki, Tsuyoshi","last_name":"Miyazaki","first_name":"Tsuyoshi"},{"full_name":"Motamarri, Phani","first_name":"Phani","last_name":"Motamarri"},{"full_name":"Nakata, Ayako","first_name":"Ayako","last_name":"Nakata"},{"first_name":"John E.","last_name":"Pask","full_name":"Pask, John E."},{"full_name":"Plessl, Christian","last_name":"Plessl","first_name":"Christian","orcid":"0000-0001-5728-9982","id":"16153"},{"last_name":"Ratcliff","first_name":"Laura E.","full_name":"Ratcliff, Laura E."},{"full_name":"Richard, Ryan M.","first_name":"Ryan M.","last_name":"Richard"},{"first_name":"Mariana","last_name":"Rossi","full_name":"Rossi, Mariana"},{"id":"75963","last_name":"Schade","first_name":"Robert","orcid":"0000-0002-6268-539","full_name":"Schade, Robert"},{"last_name":"Scheffler","first_name":"Matthias","full_name":"Scheffler, Matthias"},{"full_name":"Schütt, Ole","first_name":"Ole","last_name":"Schütt"},{"last_name":"Suryanarayana","first_name":"Phanish","full_name":"Suryanarayana, Phanish"},{"first_name":"Marc","last_name":"Torrent","full_name":"Torrent, Marc"},{"full_name":"Truflandier, Lionel","first_name":"Lionel","last_name":"Truflandier"},{"full_name":"Windus, Theresa L.","last_name":"Windus","first_name":"Theresa L."},{"full_name":"Xu, Qimen","last_name":"Xu","first_name":"Qimen"},{"full_name":"Yu, Victor W. -Z.","first_name":"Victor W. -Z.","last_name":"Yu"},{"first_name":"Danny","last_name":"Perez","full_name":"Perez, Danny"}],"year":"2022","title":"Roadmap on Electronic Structure Codes in the Exascale Era","status":"public","date_updated":"2023-08-02T15:00:47Z","date_created":"2023-08-02T14:59:18Z","external_id":{"arxiv":["2209.12747"]},"department":[{"_id":"27"}],"type":"preprint","citation":{"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} }","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.","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).","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."},"publication":"arXiv:2209.12747","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"abstract":[{"lang":"eng","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."}]},{"publication":"Parallel Computing","date_created":"2022-10-11T08:17:02Z","type":"journal_article","keyword":["Artificial Intelligence","Computer Graphics and Computer-Aided Design","Computer Networks and Communications","Hardware and Architecture","Theoretical Computer Science","Software"],"department":[{"_id":"613"},{"_id":"27"},{"_id":"518"}],"title":"Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms","year":"2022","publication_identifier":{"issn":["0167-8191"]},"author":[{"id":"75963","full_name":"Schade, Robert","orcid":"0000-0002-6268-539","last_name":"Schade","first_name":"Robert"},{"first_name":"Tobias","last_name":"Kenter","full_name":"Kenter, Tobias","id":"3145"},{"id":"60250","orcid":"0000-0002-4945-1481","first_name":"Hossam","last_name":"Elgabarty","full_name":"Elgabarty, Hossam"},{"last_name":"Lass","first_name":"Michael","orcid":"0000-0002-5708-7632","full_name":"Lass, Michael","id":"24135"},{"full_name":"Schütt, Ole","first_name":"Ole","last_name":"Schütt"},{"first_name":"Alfio","last_name":"Lazzaro","full_name":"Lazzaro, Alfio"},{"full_name":"Pabst, Hans","last_name":"Pabst","first_name":"Hans"},{"full_name":"Mohr, Stephan","first_name":"Stephan","last_name":"Mohr"},{"last_name":"Hutter","first_name":"Jürg","full_name":"Hutter, Jürg"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"id":"16153","full_name":"Plessl, Christian","last_name":"Plessl","first_name":"Christian","orcid":"0000-0001-5728-9982"}],"date_updated":"2023-08-02T15:03:55Z","publication_status":"published","intvolume":"       111","main_file_link":[{"url":"https://www.sciencedirect.com/science/article/pii/S0167819122000242","open_access":"1"}],"article_number":"102920","language":[{"iso":"eng"}],"doi":"10.1016/j.parco.2022.102920","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>.","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).","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>.","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} }"},"quality_controlled":"1","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"oa":"1","status":"public","_id":"33684","publisher":"Elsevier BV","user_id":"75963","volume":111}]