[{"doi":"10.3390/cryst12101359","main_file_link":[{"open_access":"1"}],"language":[{"iso":"eng"}],"date_updated":"2023-04-21T11:07:11Z","intvolume":"        12","title":"DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking","year":"2022","publication_identifier":{"issn":["2073-4352"]},"author":[{"first_name":"Laura","last_name":"Padberg","full_name":"Padberg, Laura","id":"40300"},{"full_name":"Quiring, Viktor","last_name":"Quiring","first_name":"Viktor"},{"orcid":"0000-0002-2134-3075","last_name":"Bocchini","first_name":"Adriana","full_name":"Bocchini, Adriana","id":"58349"},{"id":"55095","full_name":"Santandrea, Matteo","first_name":"Matteo","orcid":"0000-0001-5718-358X","last_name":"Santandrea"},{"orcid":"0000-0002-4476-223X","first_name":"Uwe","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt"},{"id":"26263","full_name":"Silberhorn, Christine","first_name":"Christine","last_name":"Silberhorn"},{"id":"13244","first_name":"Christof","last_name":"Eigner","orcid":"https://orcid.org/0000-0002-5693-3083","full_name":"Eigner, Christof"}],"type":"journal_article","department":[{"_id":"15"},{"_id":"288"},{"_id":"623"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"date_created":"2022-09-26T13:12:48Z","abstract":[{"lang":"eng","text":"We study the DC conductivity in potassium titanyl phosphate (KTiOPO4, KTP) and its isomorphs KTiOAsO4 (KTA) and Rb1%K99%TiOPO4 (RKTP) and introduce a method by which to reduce the overall ionic conductivity in KTP by a potassium nitrate treatment. Furthermore, we create so-called gray tracking in KTP and investigate the ionic conductivity in theses areas. A local unintended reduction of the ionic conductivity is observed in the gray-tracked regions, which also induce additional optical absorption in the material. We show that a thermal treatment in an oxygen-rich atmosphere removes the gray tracking and brings the ionic conductivity as well as the optical transmission back to the original level. These studies can help to choose the best material and treatment for specific applications."}],"publication":"Crystals","user_id":"171","volume":12,"page":"1359","_id":"33484","status":"public","oa":"1","project":[{"_id":"53","name":"TRR 142: TRR 142"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Subproject B07"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"}],"citation":{"short":"L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, C. Eigner, Crystals 12 (2022) 1359.","chicago":"Padberg, Laura, Viktor Quiring, Adriana Bocchini, Matteo Santandrea, Uwe Gerstmann, Wolf Gero Schmidt, Christine Silberhorn, and Christof Eigner. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.” <i>Crystals</i> 12 (2022): 1359. <a href=\"https://doi.org/10.3390/cryst12101359\">https://doi.org/10.3390/cryst12101359</a>.","apa":"Padberg, L., Quiring, V., Bocchini, A., Santandrea, M., Gerstmann, U., Schmidt, W. G., Silberhorn, C., &#38; Eigner, C. (2022). DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking. <i>Crystals</i>, <i>12</i>, 1359. <a href=\"https://doi.org/10.3390/cryst12101359\">https://doi.org/10.3390/cryst12101359</a>","ieee":"L. Padberg <i>et al.</i>, “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking,” <i>Crystals</i>, vol. 12, p. 1359, 2022, doi: <a href=\"https://doi.org/10.3390/cryst12101359\">10.3390/cryst12101359</a>.","ama":"Padberg L, Quiring V, Bocchini A, et al. DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking. <i>Crystals</i>. 2022;12:1359. doi:<a href=\"https://doi.org/10.3390/cryst12101359\">10.3390/cryst12101359</a>","bibtex":"@article{Padberg_Quiring_Bocchini_Santandrea_Gerstmann_Schmidt_Silberhorn_Eigner_2022, title={DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking}, volume={12}, DOI={<a href=\"https://doi.org/10.3390/cryst12101359\">10.3390/cryst12101359</a>}, journal={Crystals}, author={Padberg, Laura and Quiring, Viktor and Bocchini, Adriana and Santandrea, Matteo and Gerstmann, Uwe and Schmidt, Wolf Gero and Silberhorn, Christine and Eigner, Christof}, year={2022}, pages={1359} }","mla":"Padberg, Laura, et al. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.” <i>Crystals</i>, vol. 12, 2022, p. 1359, doi:<a href=\"https://doi.org/10.3390/cryst12101359\">10.3390/cryst12101359</a>."}},{"date_updated":"2023-04-27T06:28:41Z","year":"2022","status":"public","title":"CFD-Based Investigation of the Packing Microstructure Influence on Droplet Behavior and Film Flow","conference":{"location":"Toulouse, France","start_date":"2022-09-18","name":"The 12th International Conference Distillation & Absorption 2022","end_date":"2022-09-21"},"author":[{"last_name":"Dechert","first_name":"Christopher","full_name":"Dechert, Christopher","id":"69828"},{"id":"665","last_name":"Kenig","first_name":"Eugeny","full_name":"Kenig, Eugeny"}],"user_id":"69828","language":[{"iso":"eng"}],"_id":"33485","quality_controlled":"1","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication":"Proceedings of the 12th international conference Distillation & Absorption 2022","citation":{"apa":"Dechert, C., &#38; Kenig, E. (2022). CFD-Based Investigation of the Packing Microstructure Influence on Droplet Behavior and Film Flow. <i>Proceedings of the 12th International Conference Distillation &#38; Absorption 2022</i>. The 12th International Conference Distillation &#38; Absorption 2022, Toulouse, France.","ieee":"C. Dechert and E. Kenig, “CFD-Based Investigation of the Packing Microstructure Influence on Droplet Behavior and Film Flow,” presented at the The 12th International Conference Distillation &#38; Absorption 2022, Toulouse, France, 2022.","chicago":"Dechert, Christopher, and Eugeny Kenig. “CFD-Based Investigation of the Packing Microstructure Influence on Droplet Behavior and Film Flow.” In <i>Proceedings of the 12th International Conference Distillation &#38; Absorption 2022</i>, 2022.","short":"C. Dechert, E. Kenig, in: Proceedings of the 12th International Conference Distillation &#38; Absorption 2022, 2022.","mla":"Dechert, Christopher, and Eugeny Kenig. “CFD-Based Investigation of the Packing Microstructure Influence on Droplet Behavior and Film Flow.” <i>Proceedings of the 12th International Conference Distillation &#38; Absorption 2022</i>, 2022.","ama":"Dechert C, Kenig E. CFD-Based Investigation of the Packing Microstructure Influence on Droplet Behavior and Film Flow. In: <i>Proceedings of the 12th International Conference Distillation &#38; Absorption 2022</i>. ; 2022.","bibtex":"@inproceedings{Dechert_Kenig_2022, title={CFD-Based Investigation of the Packing Microstructure Influence on Droplet Behavior and Film Flow}, booktitle={Proceedings of the 12th international conference Distillation &#38; Absorption 2022}, author={Dechert, Christopher and Kenig, Eugeny}, year={2022} }"},"type":"conference_abstract","department":[{"_id":"9"},{"_id":"145"}],"date_created":"2022-09-26T16:14:29Z"},{"issue":"6","publication":"IEEE Micro","abstract":[{"lang":"eng","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."}],"date_created":"2022-11-03T14:42:16Z","type":"journal_article","department":[{"_id":"78"}],"title":"RadioML Meets FINN: Enabling Future RF Applications With FPGA Streaming Architectures","year":"2022","author":[{"id":"55631","first_name":"Felix","last_name":"Jentzsch","orcid":"0000-0003-4987-5708","full_name":"Jentzsch, Felix"},{"full_name":"Umuroglu, Yaman","first_name":"Yaman","last_name":"Umuroglu"},{"first_name":"Alessandro","last_name":"Pappalardo","full_name":"Pappalardo, Alessandro"},{"full_name":"Blott, Michaela","last_name":"Blott","first_name":"Michaela"},{"id":"398","last_name":"Platzner","first_name":"Marco","full_name":"Platzner, Marco"}],"date_updated":"2023-04-04T15:09:17Z","publication_status":"published","intvolume":"        42","main_file_link":[{"url":"https://ieeexplore.ieee.org/document/9933377"}],"language":[{"iso":"eng"}],"doi":"10.1109/MM.2022.3202091","citation":{"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>","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>.","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>.","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>"},"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","page":"125-133","publisher":"IEEE","_id":"33990","user_id":"55631","volume":42},{"date_updated":"2023-04-20T14:01:16Z","publication_status":"published","intvolume":"         5","article_type":"original","title":"Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4","year":"2022","author":[{"first_name":"Sergej","last_name":"Neufeld","full_name":"Neufeld, Sergej","id":"23261"},{"id":"458","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno","full_name":"Schindlmayr, Arno"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"}],"publication_identifier":{"eissn":["2515-7639"]},"doi":"10.1088/2515-7639/ac3384","article_number":"015002","language":[{"iso":"eng"}],"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"}],"publication":"Journal of Physics: Materials","issue":"1","type":"journal_article","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"170"},{"_id":"35"}],"file":[{"date_created":"2021-11-22T17:57:00Z","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","creator":"schindlm","file_id":"27705","content_type":"application/pdf","title":"Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4","file_name":"Neufeld_2022_J._Phys._Mater._5_015002.pdf","access_level":"open_access","file_size":2687065,"relation":"main_file","date_updated":"2021-11-22T17:57:00Z"}],"date_created":"2021-10-20T13:00:04Z","has_accepted_license":"1","status":"public","ddc":["530"],"user_id":"16199","volume":5,"_id":"26627","funded_apc":"1","publisher":"IOP Publishing","quality_controlled":"1","project":[{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142 - B07: TRR 142 - Subproject B07","_id":"168"}],"file_date_updated":"2021-11-22T17:57:00Z","citation":{"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>.","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>","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>.","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>","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} }","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>."},"isi":"1","oa":"1","external_id":{"isi":["000721060500001"]}},{"doi":"10.1002/pssb.202200308","language":[{"iso":"eng"}],"article_number":"2200308","intvolume":"       259","date_updated":"2023-04-20T13:59:01Z","publication_status":"published","publication_identifier":{"issn":["0370-1972","1521-3951"]},"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"},{"first_name":"Sergej","last_name":"Neufeld","full_name":"Neufeld, Sergej"},{"full_name":"Zare Pour, Mohammad Amin","first_name":"Mohammad Amin","last_name":"Zare Pour"},{"full_name":"Paszuk, Agnieszka","last_name":"Paszuk","first_name":"Agnieszka"},{"full_name":"Ostheimer, David","last_name":"Ostheimer","first_name":"David"},{"last_name":"Shekarabi","first_name":"Sahar","full_name":"Shekarabi, Sahar"},{"last_name":"Romanyuk","first_name":"Oleksandr","full_name":"Romanyuk, Oleksandr"},{"full_name":"Moritz, Dominik Christian","first_name":"Dominik Christian","last_name":"Moritz"},{"full_name":"Hofmann, Jan Philipp","first_name":"Jan Philipp","last_name":"Hofmann"},{"last_name":"Jaegermann","first_name":"Wolfram","full_name":"Jaegermann, Wolfram"},{"full_name":"Hannappel, Thomas","last_name":"Hannappel","first_name":"Thomas"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","id":"468"}],"year":"2022","title":"Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"keyword":["Condensed Matter Physics","Electronic","Optical and Magnetic Materials"],"type":"journal_article","date_created":"2023-01-20T09:19:43Z","publication":"physica status solidi (b)","issue":"11","volume":259,"user_id":"16199","_id":"37656","publisher":"Wiley","status":"public","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"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>.","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} }","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>","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>.","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>","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)."}},{"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":"ACS Omega","issue":"23","doi":"10.1021/acsomega.2c00948","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2023-04-20T13:59:34Z","intvolume":"         7","year":"2022","title":"Water/InP(001) from Density Functional Theory","author":[{"id":"79462","full_name":"Ruiz Alvarado, Isaac Azahel","first_name":"Isaac Azahel","orcid":"0000-0002-4710-1170","last_name":"Ruiz Alvarado"},{"id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"issn":["2470-1343","2470-1343"]},"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"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} }","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>","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>.","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.","ieee":"I. A. Ruiz Alvarado and W. G. 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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>","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. Kenig, Chemical Engineering Science 250 (2022).","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>.","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>.","apa":"Schulz, A. M., Wecker, C., Inguva, V., Lopatin, A. S., &#38; Kenig, E. Y. (2022). 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>"},"type":"journal_article","department":[{"_id":"145"}],"date_created":"2021-11-11T12:56:23Z","date_updated":"2023-04-27T15:40:57Z","intvolume":"       250","status":"public","title":"A PLIC-based method for species mass transfer at free fluid interfaces","year":"2022","author":[{"id":"63109","full_name":"Schulz, Andreas Markus","first_name":"Andreas Markus","last_name":"Schulz"},{"id":"29891","full_name":"Wecker, Christian","first_name":"Christian","last_name":"Wecker"},{"id":"75069","first_name":"Venkatesh","last_name":"Inguva","full_name":"Inguva, Venkatesh"},{"full_name":"Lopatin, Alexey S.","last_name":"Lopatin","first_name":"Alexey S."},{"id":"665","first_name":"Eugeny Y.","last_name":"Kenig","full_name":"Kenig, Eugeny Y."}],"conference":{"location":"Muster location","start_date":"2021-06-15","name":"Muster Conference","end_date":"2021-06-16"},"user_id":"90390","doi":"10.1016/j.ces.2021.117357","volume":250,"language":[{"iso":"eng"}],"_id":"27375","publisher":"Elsevier"},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"quality_controlled":"1","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>.","short":"C. Wecker, A.M. Schulz, J. Heine, H.J. Bart, E.Y. Kenig, International Journal of Heat and Mass Transfer 188 (2022).","apa":"Wecker, C., Schulz, A. M., Heine, J., Bart, H. J., &#38; Kenig, E. Y. (2022). Droplet formation –a numerical investigation of liquid-liquid systems with consideration of Marangoni convection. <i>International Journal of Heat and Mass Transfer</i>, <i>188</i>. <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. Droplet formation –a numerical investigation of liquid-liquid systems with consideration of Marangoni convection. <i>International Journal of Heat and Mass Transfer</i>. 2022;188. doi:<a href=\"https://doi.org/10.1016/j.ijheatmasstransfer.2021.122465\">10.1016/j.ijheatmasstransfer.2021.122465</a>","bibtex":"@article{Wecker_Schulz_Heine_Bart_Kenig_2022, title={Droplet formation –a numerical investigation of liquid-liquid systems with consideration of Marangoni convection}, volume={188}, DOI={<a href=\"https://doi.org/10.1016/j.ijheatmasstransfer.2021.122465\">10.1016/j.ijheatmasstransfer.2021.122465</a>}, journal={International Journal of Heat and Mass Transfer}, publisher={ELSEVIER}, author={Wecker, Christian and Schulz, Andreas Markus and Heine, Jens and Bart, Hans Jörg and Kenig, Eugeny Y.}, year={2022} }","mla":"Wecker, Christian, et al. “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, ELSEVIER, 2022, doi:<a href=\"https://doi.org/10.1016/j.ijheatmasstransfer.2021.122465\">10.1016/j.ijheatmasstransfer.2021.122465</a>."},"publication":"International Journal of Heat and Mass Transfer","department":[{"_id":"145"}],"type":"journal_article","date_created":"2021-12-15T11:14:48Z","intvolume":"       188","date_updated":"2023-04-27T15:28:14Z","publication_status":"published","author":[{"id":"29891","full_name":"Wecker, Christian","first_name":"Christian","last_name":"Wecker"},{"full_name":"Schulz, Andreas Markus","last_name":"Schulz","first_name":"Andreas Markus","id":"63109"},{"full_name":"Heine, Jens","last_name":"Heine","first_name":"Jens"},{"last_name":"Bart","first_name":"Hans Jörg","full_name":"Bart, Hans Jörg"},{"id":"665","full_name":"Kenig, Eugeny Y.","last_name":"Kenig","first_name":"Eugeny Y."}],"title":"Droplet formation –a numerical investigation of liquid-liquid systems with consideration of Marangoni convection","status":"public","year":"2022","volume":188,"doi":"10.1016/j.ijheatmasstransfer.2021.122465","user_id":"90390","_id":"28942","language":[{"iso":"eng"}],"publisher":"ELSEVIER"},{"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"quality_controlled":"1","citation":{"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.","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.","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} }","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.","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.","short":"V. Inguva, E.Y. Kenig, J.B. Perot, Journal of Computational Physics 456 (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)."},"publication":"Journal of Computational Physics","department":[{"_id":"145"}],"type":"journal_article","date_created":"2023-04-27T15:58:12Z","intvolume":"       456","publication_status":"published","date_updated":"2023-04-27T16:09:55Z","author":[{"full_name":"Inguva, Venkatesh","first_name":"Venkatesh","last_name":"Inguva","id":"75069"},{"last_name":"Kenig","first_name":"Eugeny Y.","full_name":"Kenig, Eugeny Y.","id":"665"},{"full_name":"Perot, J. Blair","first_name":"J. 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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>.","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>"},"doi":"10.1016/j.ces.2021.117414","article_number":"117414","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2023-05-01T07:53:08Z","intvolume":"       251","year":"2022","title":"Modelling film and rivulet flows on microstructured surfaces using CFD methods","publication_identifier":{"issn":["0009-2509"]},"author":[{"first_name":"René","last_name":"Bertling","full_name":"Bertling, René","id":"30050"},{"first_name":"M.","last_name":"Hack","full_name":"Hack, M."},{"last_name":"Ausner","first_name":"I.","full_name":"Ausner, I."},{"first_name":"B.","last_name":"Horschitz","full_name":"Horschitz, B."},{"id":"70108","first_name":"Sören Antonius","last_name":"Bernemann","full_name":"Bernemann, Sören Antonius"},{"full_name":"Kenig, Eugeny","last_name":"Kenig","first_name":"Eugeny","id":"665"}],"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","publication":"Chemical Engineering Science"},{"title":"CausalQA: A Benchmark for Causal Question Answering","status":"public","year":"2022","author":[{"first_name":"Alexander","last_name":"Bondarenko","full_name":"Bondarenko, Alexander"},{"first_name":"Magdalena","last_name":"Wolska","full_name":"Wolska, Magdalena"},{"id":"11871","full_name":"Heindorf, Stefan","orcid":"0000-0002-4525-6865","last_name":"Heindorf","first_name":"Stefan"},{"full_name":"Blübaum, Lukas","last_name":"Blübaum","first_name":"Lukas"},{"id":"65716","last_name":"Ngonga Ngomo","first_name":"Axel-Cyrille","full_name":"Ngonga Ngomo, Axel-Cyrille"},{"last_name":"Stein","first_name":"Benno","full_name":"Stein, Benno"},{"last_name":"Braslavski","first_name":"Pavel","full_name":"Braslavski, Pavel"},{"last_name":"Hagen","first_name":"Matthias","full_name":"Hagen, Matthias"},{"full_name":"Potthast, Martin","first_name":"Martin","last_name":"Potthast"}],"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"}],"language":[{"iso":"eng"}],"_id":"33739","publisher":"International Committee on Computational Linguistics","user_id":"11871","publication":"Proceedings of the 29th International Conference 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.","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} }","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."},"abstract":[{"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.","lang":"eng"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2022-10-15T19:33:10Z","place":"Gyeongju, Republic of Korea","type":"conference","department":[{"_id":"574"},{"_id":"760"}],"oa":"1"},{"department":[{"_id":"27"},{"_id":"518"}],"type":"preprint","date_created":"2022-09-28T05:25:10Z","external_id":{"arxiv":["2209.12747"]},"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"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","user_id":"24135","language":[{"iso":"eng"}],"_id":"33493","date_updated":"2023-07-28T08:03:41Z","author":[{"last_name":"Gavini","first_name":"Vikram","full_name":"Gavini, Vikram"},{"full_name":"Baroni, Stefano","first_name":"Stefano","last_name":"Baroni"},{"full_name":"Blum, Volker","first_name":"Volker","last_name":"Blum"},{"full_name":"Bowler, David R.","first_name":"David R.","last_name":"Bowler"},{"first_name":"Alexander","last_name":"Buccheri","full_name":"Buccheri, Alexander"},{"last_name":"Chelikowsky","first_name":"James R.","full_name":"Chelikowsky, James R."},{"full_name":"Das, Sambit","last_name":"Das","first_name":"Sambit"},{"last_name":"Dawson","first_name":"William","full_name":"Dawson, William"},{"full_name":"Delugas, Pietro","first_name":"Pietro","last_name":"Delugas"},{"first_name":"Mehmet","last_name":"Dogan","full_name":"Dogan, Mehmet"},{"full_name":"Draxl, Claudia","last_name":"Draxl","first_name":"Claudia"},{"full_name":"Galli, Giulia","last_name":"Galli","first_name":"Giulia"},{"full_name":"Genovese, Luigi","last_name":"Genovese","first_name":"Luigi"},{"full_name":"Giannozzi, Paolo","first_name":"Paolo","last_name":"Giannozzi"},{"full_name":"Giantomassi, Matteo","last_name":"Giantomassi","first_name":"Matteo"},{"full_name":"Gonze, Xavier","first_name":"Xavier","last_name":"Gonze"},{"first_name":"Marco","last_name":"Govoni","full_name":"Govoni, Marco"},{"last_name":"Gulans","first_name":"Andris","full_name":"Gulans, Andris"},{"full_name":"Gygi, François","last_name":"Gygi","first_name":"François"},{"full_name":"Herbert, John M.","first_name":"John M.","last_name":"Herbert"},{"first_name":"Sebastian","last_name":"Kokott","full_name":"Kokott, Sebastian"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"},{"full_name":"Liou, Kai-Hsin","first_name":"Kai-Hsin","last_name":"Liou"},{"full_name":"Miyazaki, Tsuyoshi","first_name":"Tsuyoshi","last_name":"Miyazaki"},{"full_name":"Motamarri, Phani","last_name":"Motamarri","first_name":"Phani"},{"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","orcid":"0000-0001-5728-9982","last_name":"Plessl","first_name":"Christian","id":"16153"},{"full_name":"Ratcliff, Laura E.","last_name":"Ratcliff","first_name":"Laura E."},{"last_name":"Richard","first_name":"Ryan M.","full_name":"Richard, Ryan M."},{"full_name":"Rossi, Mariana","first_name":"Mariana","last_name":"Rossi"},{"first_name":"Robert","orcid":"0000-0002-6268-539","last_name":"Schade","full_name":"Schade, Robert","id":"75963"},{"full_name":"Scheffler, Matthias","first_name":"Matthias","last_name":"Scheffler"},{"first_name":"Ole","last_name":"Schütt","full_name":"Schütt, Ole"},{"full_name":"Suryanarayana, Phanish","last_name":"Suryanarayana","first_name":"Phanish"},{"full_name":"Torrent, Marc","first_name":"Marc","last_name":"Torrent"},{"last_name":"Truflandier","first_name":"Lionel","full_name":"Truflandier, Lionel"},{"first_name":"Theresa L.","last_name":"Windus","full_name":"Windus, Theresa L."},{"first_name":"Qimen","last_name":"Xu","full_name":"Xu, Qimen"},{"last_name":"Yu","first_name":"Victor W. -Z.","full_name":"Yu, Victor W. -Z."},{"full_name":"Perez, Danny","first_name":"Danny","last_name":"Perez"}],"year":"2022","title":"Roadmap on Electronic Structure Codes in the Exascale Era","status":"public"},{"quality_controlled":"1","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication":"International Conference on High Performance Computing in Asia-Pacific Region","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>","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>.","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>.","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.","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>","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>."},"type":"conference","oa":"1","department":[{"_id":"27"},{"_id":"518"}],"date_created":"2023-07-28T11:51:55Z","date_updated":"2023-07-28T11:53:15Z","publication_status":"published","year":"2022","status":"public","title":"A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges","author":[{"full_name":"Karp, Martin","first_name":"Martin","last_name":"Karp"},{"full_name":"Podobas, Artur","first_name":"Artur","last_name":"Podobas"},{"id":"3145","first_name":"Tobias","last_name":"Kenter","full_name":"Kenter, Tobias"},{"last_name":"Jansson","first_name":"Niclas","full_name":"Jansson, Niclas"},{"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"},{"last_name":"Markidis","first_name":"Stefano","full_name":"Markidis, Stefano"}],"doi":"10.1145/3492805.3492808","user_id":"3145","main_file_link":[{"open_access":"1","url":"https://dl.acm.org/doi/pdf/10.1145/3492805.3492808"}],"_id":"46193","publisher":"ACM","language":[{"iso":"eng"}]},{"external_id":{"arxiv":["2205.14741"]},"date_created":"2022-07-22T08:14:08Z","type":"preprint","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"publication":"arXiv:2205.14741","citation":{"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} }","mla":"Kühne, Thomas, et al. “CP2K on the Road to Exascale.” <i>ArXiv:2205.14741</i>, 2022.","chicago":"Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on the Road to Exascale.” <i>ArXiv:2205.14741</i>, 2022.","short":"T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).","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."},"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."}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"main_file_link":[{"url":"https://arxiv.org/abs/2205.14741"}],"language":[{"iso":"eng"}],"_id":"32404","user_id":"75963","year":"2022","status":"public","title":"CP2K on the road to exascale","author":[{"full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas","id":"49079"},{"last_name":"Plessl","first_name":"Christian","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153"},{"id":"75963","first_name":"Robert","orcid":"0000-0002-6268-539","last_name":"Schade","full_name":"Schade, Robert"},{"first_name":"Ole","last_name":"Schütt","full_name":"Schütt, Ole"}],"date_updated":"2023-08-02T14:55:35Z"},{"doi":"10.1103/PhysRevResearch.4.033160","main_file_link":[{"url":"https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.4.033160","open_access":"1"}],"language":[{"iso":"eng"}],"date_updated":"2023-08-02T15:04:22Z","publication_status":"published","intvolume":"         4","article_type":"original","title":"Parallel quantum chemistry on noisy intermediate-scale quantum computers","year":"2022","author":[{"id":"75963","orcid":"0000-0002-6268-539","last_name":"Schade","first_name":"Robert","full_name":"Schade, Robert"},{"first_name":"Carsten","last_name":"Bauer","full_name":"Bauer, Carsten","id":"90082"},{"id":"50177","first_name":"Konstantin","last_name":"Tamoev","full_name":"Tamoev, Konstantin"},{"full_name":"Mazur, Lukas","first_name":"Lukas","last_name":"Mazur","orcid":" 0000-0001-6304-7082","id":"90492"},{"id":"16153","first_name":"Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","full_name":"Plessl, Christian"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"}],"type":"journal_article","department":[{"_id":"27"},{"_id":"518"}],"date_created":"2022-08-29T14:07:01Z","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."}],"publication":"Phys. Rev. Research","user_id":"75963","volume":4,"page":"033160","_id":"33226","publisher":"American Physical Society","status":"public","oa":"1","quality_controlled":"1","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"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>","short":"R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev. Research 4 (2022) 033160.","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} }","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>."}}]