[{"main_file_link":[{"open_access":"1","url":"https://link.aps.org/doi/10.1103/5wz1-bjyr"}],"doi":"10.1103/5wz1-bjyr","author":[{"full_name":"Bocchini, Adriana","id":"58349","orcid":"0000-0002-2134-3075","last_name":"Bocchini","first_name":"Adriana"},{"first_name":"Michael","id":"22501","full_name":"Rüsing, Michael","last_name":"Rüsing","orcid":"0000-0003-4682-4577"},{"id":"61375","full_name":"Bollmers, Laura","last_name":"Bollmers","first_name":"Laura"},{"last_name":"Lengeling","id":"44373","full_name":"Lengeling, Sebastian","first_name":"Sebastian"},{"first_name":"Philipp","last_name":"Mues","orcid":"0000-0003-0643-7636","full_name":"Mues, Philipp","id":"49772"},{"id":"40300","full_name":"Padberg, Laura","last_name":"Padberg","first_name":"Laura"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"full_name":"Silberhorn, Christine","id":"26263","last_name":"Silberhorn","first_name":"Christine"},{"orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","id":"13244","full_name":"Eigner, Christof","first_name":"Christof"},{"full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"volume":9,"oa":"1","date_updated":"2026-03-17T17:50:06Z","citation":{"bibtex":"@article{Bocchini_Rüsing_Bollmers_Lengeling_Mues_Padberg_Gerstmann_Silberhorn_Eigner_Schmidt_2025, title={Mg dopants in lithium niobate: Defect models and impact on domain inversion}, volume={9}, DOI={10.1103/5wz1-bjyr}, number={7074402}, journal={Physical Review Materials}, publisher={American Physical Society (APS)}, author={Bocchini, Adriana and Rüsing, Michael and Bollmers, Laura and Lengeling, Sebastian and Mues, Philipp and Padberg, Laura and Gerstmann, Uwe and Silberhorn, Christine and Eigner, Christof and Schmidt, Wolf Gero}, year={2025} }","mla":"Bocchini, Adriana, et al. “Mg Dopants in Lithium Niobate: Defect Models and Impact on Domain Inversion.” Physical Review Materials, vol. 9, no. 7, 074402, American Physical Society (APS), 2025, doi:10.1103/5wz1-bjyr.","short":"A. Bocchini, M. Rüsing, L. Bollmers, S. Lengeling, P. Mues, L. Padberg, U. Gerstmann, C. Silberhorn, C. Eigner, W.G. Schmidt, Physical Review Materials 9 (2025).","apa":"Bocchini, A., Rüsing, M., Bollmers, L., Lengeling, S., Mues, P., Padberg, L., Gerstmann, U., Silberhorn, C., Eigner, C., & Schmidt, W. G. (2025). Mg dopants in lithium niobate: Defect models and impact on domain inversion. Physical Review Materials, 9(7), Article 074402. https://doi.org/10.1103/5wz1-bjyr","ama":"Bocchini A, Rüsing M, Bollmers L, et al. Mg dopants in lithium niobate: Defect models and impact on domain inversion. Physical Review Materials. 2025;9(7). doi:10.1103/5wz1-bjyr","chicago":"Bocchini, Adriana, Michael Rüsing, Laura Bollmers, Sebastian Lengeling, Philipp Mues, Laura Padberg, Uwe Gerstmann, Christine Silberhorn, Christof Eigner, and Wolf Gero Schmidt. “Mg Dopants in Lithium Niobate: Defect Models and Impact on Domain Inversion.” Physical Review Materials 9, no. 7 (2025). https://doi.org/10.1103/5wz1-bjyr.","ieee":"A. Bocchini et al., “Mg dopants in lithium niobate: Defect models and impact on domain inversion,” Physical Review Materials, vol. 9, no. 7, Art. no. 074402, 2025, doi: 10.1103/5wz1-bjyr."},"intvolume":" 9","publication_status":"published","publication_identifier":{"issn":["2475-9953"]},"has_accepted_license":"1","file_date_updated":"2025-07-10T06:43:34Z","article_number":"074402","user_id":"22501","department":[{"_id":"15"},{"_id":"623"},{"_id":"295"},{"_id":"790"},{"_id":"288"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"170"},{"_id":"169"},{"_id":"27"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"}],"_id":"60566","status":"public","type":"journal_article","title":"Mg dopants in lithium niobate: Defect models and impact on domain inversion","date_created":"2025-07-09T09:13:24Z","publisher":"American Physical Society (APS)","year":"2025","issue":"7","language":[{"iso":"eng"}],"ddc":["530"],"file":[{"date_updated":"2025-07-10T06:43:34Z","creator":"adrianab","date_created":"2025-07-09T09:18:45Z","file_size":4175120,"file_name":"Mg_dopants_LN_PRM.pdf","file_id":"60567","access_level":"open_access","content_type":"application/pdf","relation":"main_file"}],"publication":"Physical Review Materials"},{"type":"conference","status":"public","_id":"59897","project":[{"name":"TRR 285 – B01: TRR 285 - Subproject B01","_id":"140"},{"name":"TRR 285: Methodenentwicklung zur mechanischen Fügbarkeit in wandlungsfähigen Prozessketten","_id":"130"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"9"},{"_id":"321"},{"_id":"149"}],"user_id":"76837","article_number":"01035","publication_identifier":{"issn":["2261-236X"]},"publication_status":"published","intvolume":" 408","citation":{"apa":"Devulapally, D. R., Steinfelder, C., Tröster, T., & Brosius, A. (2025). Impact of non-rotationally symmetric joint orientation on neighbouring joints and component performance in lap shear specimens. MATEC Web of Conferences, 408, Article 01035. https://doi.org/10.1051/matecconf/202540801035","short":"D.R. Devulapally, C. Steinfelder, T. Tröster, A. Brosius, in: MATEC Web of Conferences, EDP Sciences, 2025.","bibtex":"@inproceedings{Devulapally_Steinfelder_Tröster_Brosius_2025, title={Impact of non-rotationally symmetric joint orientation on neighbouring joints and component performance in lap shear specimens}, volume={408}, DOI={10.1051/matecconf/202540801035}, number={01035}, booktitle={MATEC Web of Conferences}, publisher={EDP Sciences}, author={Devulapally, Deekshith Reddy and Steinfelder, Christian and Tröster, Thomas and Brosius, Alexander}, year={2025} }","mla":"Devulapally, Deekshith Reddy, et al. “Impact of Non-Rotationally Symmetric Joint Orientation on Neighbouring Joints and Component Performance in Lap Shear Specimens.” MATEC Web of Conferences, vol. 408, 01035, EDP Sciences, 2025, doi:10.1051/matecconf/202540801035.","ieee":"D. R. Devulapally, C. Steinfelder, T. Tröster, and A. Brosius, “Impact of non-rotationally symmetric joint orientation on neighbouring joints and component performance in lap shear specimens,” in MATEC Web of Conferences, Lisabon,Portugal, 2025, vol. 408, doi: 10.1051/matecconf/202540801035.","chicago":"Devulapally, Deekshith Reddy, Christian Steinfelder, Thomas Tröster, and Alexander Brosius. “Impact of Non-Rotationally Symmetric Joint Orientation on Neighbouring Joints and Component Performance in Lap Shear Specimens.” In MATEC Web of Conferences, Vol. 408. EDP Sciences, 2025. https://doi.org/10.1051/matecconf/202540801035.","ama":"Devulapally DR, Steinfelder C, Tröster T, Brosius A. Impact of non-rotationally symmetric joint orientation on neighbouring joints and component performance in lap shear specimens. In: MATEC Web of Conferences. Vol 408. EDP Sciences; 2025. doi:10.1051/matecconf/202540801035"},"date_updated":"2026-03-19T10:42:18Z","volume":408,"author":[{"last_name":"Devulapally","full_name":"Devulapally, Deekshith Reddy","id":"76837","first_name":"Deekshith Reddy"},{"full_name":"Steinfelder, Christian","last_name":"Steinfelder","first_name":"Christian"},{"first_name":"Thomas","full_name":"Tröster, Thomas","id":"553","last_name":"Tröster"},{"last_name":"Brosius","full_name":"Brosius, Alexander","first_name":"Alexander"}],"conference":{"name":"44th Conference of the International Deep Drawing Research Group","location":"Lisabon,Portugal"},"doi":"10.1051/matecconf/202540801035","publication":"MATEC Web of Conferences","abstract":[{"lang":"eng","text":"This paper discusses the influence of joint orientation with non-rotationally symmetric geometry, on load distribution and structural behavior. The focus is on understanding how changes in the alignment of individual joints affect the distribution of load, neighboring joints, and the overall performance of the component. Lap shear specimens with multiple joints arranged in a line are analyzed to explore these effects. Simplified models are used to model the joints in finite element simulations, allowing for efficient yet accurate analysis of the load distribution and structural response under varying joint orientations. Variations in joint orientation result in measurable changes in the distribution of forces on adjacent joints, influencing their behavior and that of the overall assembly. Experimental validation confirms the numerical results, providing deeper insights into the interaction between individual joints and their surroundings. This work contributes to the development of systematic approaches for optimizing the design of components with non-rotationally symmetric joints. The study highlights the importance of considering directional properties of joints in designing structural components."}],"language":[{"iso":"eng"}],"year":"2025","publisher":"EDP Sciences","date_created":"2025-05-14T11:28:32Z","title":"Impact of non-rotationally symmetric joint orientation on neighbouring joints and component performance in lap shear specimens"},{"citation":{"short":"T. Tröster, T. Marten, S. Luig, Methodische Auswahl hochfester Mehrphasenstähle bezüglich ihrer lokalen und globalen Duktilität, Forschungsvereinigung Stahlanwendung e.V. (FOSTA), Düsseldorf, 2025.","mla":"Tröster, Thomas, et al. Methodische Auswahl hochfester Mehrphasenstähle bezüglich ihrer lokalen und globalen Duktilität. Forschungsvereinigung Stahlanwendung e.V. (FOSTA), 2025.","bibtex":"@book{Tröster_Marten_Luig_2025, place={Düsseldorf}, series={Salomon, R. (Hrsg.): Forschung für die Praxis / Forschungsvereinigung Stahlanwendung e.V}, title={Methodische Auswahl hochfester Mehrphasenstähle bezüglich ihrer lokalen und globalen Duktilität}, volume={P 1447}, publisher={Forschungsvereinigung Stahlanwendung e.V. (FOSTA)}, author={Tröster, Thomas and Marten, Thorsten and Luig, Simon}, year={2025}, collection={Salomon, R. (Hrsg.): Forschung für die Praxis / Forschungsvereinigung Stahlanwendung e.V} }","apa":"Tröster, T., Marten, T., & Luig, S. (2025). Methodische Auswahl hochfester Mehrphasenstähle bezüglich ihrer lokalen und globalen Duktilität: Vol. P 1447. Forschungsvereinigung Stahlanwendung e.V. (FOSTA).","ama":"Tröster T, Marten T, Luig S. Methodische Auswahl hochfester Mehrphasenstähle bezüglich ihrer lokalen und globalen Duktilität. Vol P 1447. Forschungsvereinigung Stahlanwendung e.V. (FOSTA); 2025.","ieee":"T. Tröster, T. Marten, and S. Luig, Methodische Auswahl hochfester Mehrphasenstähle bezüglich ihrer lokalen und globalen Duktilität, vol. P 1447. Düsseldorf: Forschungsvereinigung Stahlanwendung e.V. (FOSTA), 2025.","chicago":"Tröster, Thomas, Thorsten Marten, and Simon Luig. Methodische Auswahl hochfester Mehrphasenstähle bezüglich ihrer lokalen und globalen Duktilität. Vol. P 1447. Salomon, R. (Hrsg.): Forschung für die Praxis / Forschungsvereinigung Stahlanwendung e.V. Düsseldorf: Forschungsvereinigung Stahlanwendung e.V. (FOSTA), 2025."},"year":"2025","place":"Düsseldorf","publication_identifier":{"isbn":["978-3-96780-214-6"]},"title":"Methodische Auswahl hochfester Mehrphasenstähle bezüglich ihrer lokalen und globalen Duktilität","volume":"P 1447","author":[{"first_name":"Thomas","last_name":"Tröster","full_name":"Tröster, Thomas","id":"553"},{"first_name":"Thorsten","id":"338","full_name":"Marten, Thorsten","last_name":"Marten","orcid":"0009-0001-6433-7839"},{"first_name":"Simon","last_name":"Luig","id":"71335","full_name":"Luig, Simon"}],"date_created":"2026-03-19T11:37:39Z","date_updated":"2026-03-19T12:05:17Z","publisher":"Forschungsvereinigung Stahlanwendung e.V. (FOSTA)","status":"public","type":"book","language":[{"iso":"ger"}],"alternative_title":["Schlussbericht vom 30.09.2024 zu IGF Vorhaben Nr. 21928N (Berichtszeitraum: 01.11.2021 bis 30.04.2024) "],"department":[{"_id":"9"},{"_id":"321"},{"_id":"149"}],"user_id":"71335","series_title":"Salomon, R. (Hrsg.): Forschung für die Praxis / Forschungsvereinigung Stahlanwendung e.V","_id":"65062","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"doi":"10.1145/3731599.3767570","title":"Towards Efficient Load Balancing BFS on GPUs: One Code for AMD, Intel & Nvidia","author":[{"last_name":"Olgu","full_name":"Olgu, Kaan","first_name":"Kaan"},{"first_name":"Tobias","last_name":"Kenter","full_name":"Kenter, Tobias","id":"3145"},{"last_name":"Nunez-Yanez","full_name":"Nunez-Yanez, Jose","first_name":"Jose"},{"first_name":"Simon","last_name":"McIntosh-Smith","full_name":"McIntosh-Smith, Simon"},{"first_name":"Tom","last_name":"Deakin","full_name":"Deakin, Tom"}],"date_created":"2026-03-24T09:05:22Z","date_updated":"2026-03-24T09:06:33Z","publisher":"ACM","citation":{"apa":"Olgu, K., Kenter, T., Nunez-Yanez, J., McIntosh-Smith, S., & Deakin, T. (2025). Towards Efficient Load Balancing BFS on GPUs: One Code for AMD, Intel & Nvidia. Proceedings of the SC ’25 Workshops of the International Conference for High Performance Computing, Networking, Storage and Analysis. https://doi.org/10.1145/3731599.3767570","short":"K. Olgu, T. Kenter, J. Nunez-Yanez, S. McIntosh-Smith, T. Deakin, in: Proceedings of the SC ’25 Workshops of the International Conference for High Performance Computing, Networking, Storage and Analysis, ACM, 2025.","bibtex":"@inproceedings{Olgu_Kenter_Nunez-Yanez_McIntosh-Smith_Deakin_2025, title={Towards Efficient Load Balancing BFS on GPUs: One Code for AMD, Intel & Nvidia}, DOI={10.1145/3731599.3767570}, booktitle={Proceedings of the SC ’25 Workshops of the International Conference for High Performance Computing, Networking, Storage and Analysis}, publisher={ACM}, author={Olgu, Kaan and Kenter, Tobias and Nunez-Yanez, Jose and McIntosh-Smith, Simon and Deakin, Tom}, year={2025} }","mla":"Olgu, Kaan, et al. “Towards Efficient Load Balancing BFS on GPUs: One Code for AMD, Intel & Nvidia.” Proceedings of the SC ’25 Workshops of the International Conference for High Performance Computing, Networking, Storage and Analysis, ACM, 2025, doi:10.1145/3731599.3767570.","ieee":"K. Olgu, T. Kenter, J. Nunez-Yanez, S. McIntosh-Smith, and T. Deakin, “Towards Efficient Load Balancing BFS on GPUs: One Code for AMD, Intel & Nvidia,” 2025, doi: 10.1145/3731599.3767570.","chicago":"Olgu, Kaan, Tobias Kenter, Jose Nunez-Yanez, Simon McIntosh-Smith, and Tom Deakin. “Towards Efficient Load Balancing BFS on GPUs: One Code for AMD, Intel & Nvidia.” In Proceedings of the SC ’25 Workshops of the International Conference for High Performance Computing, Networking, Storage and Analysis. ACM, 2025. https://doi.org/10.1145/3731599.3767570.","ama":"Olgu K, Kenter T, Nunez-Yanez J, McIntosh-Smith S, Deakin T. Towards Efficient Load Balancing BFS on GPUs: One Code for AMD, Intel & Nvidia. In: Proceedings of the SC ’25 Workshops of the International Conference for High Performance Computing, Networking, Storage and Analysis. ACM; 2025. doi:10.1145/3731599.3767570"},"year":"2025","publication_status":"published","language":[{"iso":"eng"}],"department":[{"_id":"27"},{"_id":"518"}],"user_id":"3145","_id":"65102","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","abstract":[{"lang":"eng","text":"Efficient graph processing is essential for a wide range of applications. Scalability and memory access patterns are still a challenge, especially with the Breadth-First Search algorithm. This work focuses on leveraging HPC systems with multiple GPUs available in a single node with peer-to-peer functionality of the Intel oneAPI implementation of SYCL. We propose three GPU-based load-balancing methods: work-group localisation for efficient data access, even workload distribution for higher GPU occupancy, and a hybrid strided-access approach for heuristic balancing. These methods ensure performance, portability, and productivity with a unified codebase. Our proposed methodologies outperform state-of-the-art single-GPU implementations based on CUDA on synthetic RMAT graphs. We analysed BFS performance across NVIDIA A100, Intel Max 1550, and AMD MI300X GPUs, achieving a peak performance of 153.27 GTEPS on an RMAT25-64 graph using 8 GPUs on the NVIDIA A100. Furthermore, our work demonstrates the capability to handle RMAT graphs up to scale 29, achieving superior performance on synthetic graphs and competitive results on real-world datasets."}],"publication":"Proceedings of the SC '25 Workshops of the International Conference for High Performance Computing, Networking, Storage and Analysis","type":"conference"},{"doi":"10.1103/PhysRevResearch.6.L012017","title":"Swing-up dynamics in quantum emitter cavity systems: Near ideal single photons and entangled photon pairs","volume":6,"date_created":"2024-01-24T15:17:37Z","author":[{"full_name":"Heinisch, Nils","id":"90283","last_name":"Heinisch","first_name":"Nils"},{"last_name":"Köcher","id":"79191","full_name":"Köcher, Nikolas","first_name":"Nikolas"},{"first_name":"David","id":"44172","full_name":"Bauch, David","last_name":"Bauch"},{"id":"27271","full_name":"Schumacher, Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951","first_name":"Stefan"}],"publisher":"American Physical Society (APS)","date_updated":"2024-01-24T16:07:57Z","intvolume":" 6","citation":{"short":"N. Heinisch, N. Köcher, D. Bauch, S. Schumacher, Physical Review Research 6 (2024).","mla":"Heinisch, Nils, et al. “Swing-up Dynamics in Quantum Emitter Cavity Systems: Near Ideal Single Photons and Entangled Photon Pairs.” Physical Review Research, vol. 6, no. 1, L012017, American Physical Society (APS), 2024, doi:10.1103/PhysRevResearch.6.L012017.","bibtex":"@article{Heinisch_Köcher_Bauch_Schumacher_2024, title={Swing-up dynamics in quantum emitter cavity systems: Near ideal single photons and entangled photon pairs}, volume={6}, DOI={10.1103/PhysRevResearch.6.L012017}, number={1L012017}, journal={Physical Review Research}, publisher={American Physical Society (APS)}, author={Heinisch, Nils and Köcher, Nikolas and Bauch, David and Schumacher, Stefan}, year={2024} }","apa":"Heinisch, N., Köcher, N., Bauch, D., & Schumacher, S. (2024). Swing-up dynamics in quantum emitter cavity systems: Near ideal single photons and entangled photon pairs. Physical Review Research, 6(1), Article L012017. https://doi.org/10.1103/PhysRevResearch.6.L012017","ieee":"N. Heinisch, N. Köcher, D. Bauch, and S. Schumacher, “Swing-up dynamics in quantum emitter cavity systems: Near ideal single photons and entangled photon pairs,” Physical Review Research, vol. 6, no. 1, Art. no. L012017, 2024, doi: 10.1103/PhysRevResearch.6.L012017.","chicago":"Heinisch, Nils, Nikolas Köcher, David Bauch, and Stefan Schumacher. “Swing-up Dynamics in Quantum Emitter Cavity Systems: Near Ideal Single Photons and Entangled Photon Pairs.” Physical Review Research 6, no. 1 (2024). https://doi.org/10.1103/PhysRevResearch.6.L012017.","ama":"Heinisch N, Köcher N, Bauch D, Schumacher S. Swing-up dynamics in quantum emitter cavity systems: Near ideal single photons and entangled photon pairs. Physical Review Research. 2024;6(1). doi:10.1103/PhysRevResearch.6.L012017"},"year":"2024","issue":"1","publication_identifier":{"issn":["2643-1564"]},"publication_status":"published","language":[{"iso":"eng"}],"article_number":"L012017","department":[{"_id":"230"},{"_id":"623"},{"_id":"15"},{"_id":"170"},{"_id":"297"}],"user_id":"90283","_id":"50829","project":[{"name":"TRR 142 - C09: TRR 142 - Ideale Erzeugung von Photonenpaaren für Verschränkungsaustausch bei Telekom Wellenlängen (C09*)","_id":"173","grant_number":"231447078"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","publication":"Physical Review Research","type":"journal_article"},{"date_created":"2024-03-14T09:36:50Z","author":[{"first_name":"Christopher","full_name":"Dechert, Christopher","id":"69828","last_name":"Dechert"},{"id":"665","full_name":"Kenig, Eugeny","last_name":"Kenig","first_name":"Eugeny"}],"date_updated":"2024-03-14T09:37:04Z","conference":{"end_date":"2024-03-06","location":"Bochum","name":"Jahrestreffen der Fachgruppe Fluidverfahrenstechnik","start_date":"2024-03-04"},"title":"Der Einfluss von Mikrostrukturen auf die Flüssigkeitsausbreitung in strukturierten Packungen","citation":{"short":"C. Dechert, E. Kenig, in: 2024.","bibtex":"@inproceedings{Dechert_Kenig_2024, title={Der Einfluss von Mikrostrukturen auf die Flüssigkeitsausbreitung in strukturierten Packungen}, author={Dechert, Christopher and Kenig, Eugeny}, year={2024} }","mla":"Dechert, Christopher, and Eugeny Kenig. Der Einfluss von Mikrostrukturen Auf Die Flüssigkeitsausbreitung in Strukturierten Packungen. 2024.","apa":"Dechert, C., & Kenig, E. (2024). Der Einfluss von Mikrostrukturen auf die Flüssigkeitsausbreitung in strukturierten Packungen. Jahrestreffen der Fachgruppe Fluidverfahrenstechnik, Bochum.","ieee":"C. Dechert and E. Kenig, “Der Einfluss von Mikrostrukturen auf die Flüssigkeitsausbreitung in strukturierten Packungen,” presented at the Jahrestreffen der Fachgruppe Fluidverfahrenstechnik, Bochum, 2024.","chicago":"Dechert, Christopher, and Eugeny Kenig. “Der Einfluss von Mikrostrukturen Auf Die Flüssigkeitsausbreitung in Strukturierten Packungen,” 2024.","ama":"Dechert C, Kenig E. Der Einfluss von Mikrostrukturen auf die Flüssigkeitsausbreitung in strukturierten Packungen. In: ; 2024."},"year":"2024","user_id":"69828","department":[{"_id":"9"},{"_id":"831"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"52573","language":[{"iso":"eng"}],"type":"conference_abstract","status":"public"},{"user_id":"47427","department":[{"_id":"655"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"33461","status":"public","type":"journal_article","main_file_link":[{"open_access":"1","url":"https://arxiv.org/pdf/2209.09977.pdf"}],"doi":"10.1137/22M1523601","author":[{"first_name":"Samuel E.","full_name":"Otto, Samuel E.","last_name":"Otto"},{"last_name":"Peitz","orcid":"0000-0002-3389-793X","full_name":"Peitz, Sebastian","id":"47427","first_name":"Sebastian"},{"first_name":"Clarence W.","last_name":"Rowley","full_name":"Rowley, Clarence W."}],"volume":23,"date_updated":"2024-03-18T10:40:08Z","oa":"1","citation":{"apa":"Otto, S. E., Peitz, S., & Rowley, C. W. (2024). Learning Bilinear Models of Actuated Koopman Generators from Partially-Observed Trajectories. SIAM Journal on Applied Dynamical Systems, 23(1), 885–923. https://doi.org/10.1137/22M1523601","bibtex":"@article{Otto_Peitz_Rowley_2024, title={Learning Bilinear Models of Actuated Koopman Generators from Partially-Observed Trajectories}, volume={23}, DOI={10.1137/22M1523601}, number={1}, journal={SIAM Journal on Applied Dynamical Systems}, publisher={SIAM}, author={Otto, Samuel E. and Peitz, Sebastian and Rowley, Clarence W.}, year={2024}, pages={885–923} }","short":"S.E. Otto, S. Peitz, C.W. Rowley, SIAM Journal on Applied Dynamical Systems 23 (2024) 885–923.","mla":"Otto, Samuel E., et al. “Learning Bilinear Models of Actuated Koopman Generators from Partially-Observed Trajectories.” SIAM Journal on Applied Dynamical Systems, vol. 23, no. 1, SIAM, 2024, pp. 885–923, doi:10.1137/22M1523601.","ieee":"S. E. Otto, S. Peitz, and C. W. Rowley, “Learning Bilinear Models of Actuated Koopman Generators from Partially-Observed Trajectories,” SIAM Journal on Applied Dynamical Systems, vol. 23, no. 1, pp. 885–923, 2024, doi: 10.1137/22M1523601.","chicago":"Otto, Samuel E., Sebastian Peitz, and Clarence W. Rowley. “Learning Bilinear Models of Actuated Koopman Generators from Partially-Observed Trajectories.” SIAM Journal on Applied Dynamical Systems 23, no. 1 (2024): 885–923. https://doi.org/10.1137/22M1523601.","ama":"Otto SE, Peitz S, Rowley CW. Learning Bilinear Models of Actuated Koopman Generators from Partially-Observed Trajectories. SIAM Journal on Applied Dynamical Systems. 2024;23(1):885-923. doi:10.1137/22M1523601"},"page":"885-923","intvolume":" 23","publication_status":"published","language":[{"iso":"eng"}],"external_id":{"arxiv":["2209.09977"]},"abstract":[{"lang":"eng","text":"Data-driven models for nonlinear dynamical systems based on approximating the underlying Koopman operator or generator have proven to be successful tools for forecasting, feature learning, state estimation, and control. It has become well known that the Koopman generators for control-affine systems also have affine dependence on the input, leading to convenient finite-dimensional bilinear approximations of the dynamics. Yet there are still two main obstacles that limit the scope of current approaches for approximating the Koopman generators of systems with actuation. First, the performance of existing methods depends heavily on the choice of basis functions over which the Koopman generator is to be approximated; and there is currently no universal way to choose them for systems that are not measure preserving. Secondly, if we do not observe the full state, we may not gain access to a sufficiently rich collection of such functions to describe the dynamics. This is because the commonly used method of forming time-delayed observables fails when there is actuation. To remedy these issues, we write the dynamics of observables governed by the Koopman generator as a bilinear hidden Markov model, and determine the model parameters using the expectation-maximization (EM) algorithm. The E-step involves a standard Kalman filter and smoother, while the M-step resembles control-affine dynamic mode decomposition for the generator. We demonstrate the performance of this method on three examples, including recovery of a finite-dimensional Koopman-invariant subspace for an actuated system with a slow manifold; estimation of Koopman eigenfunctions for the unforced Duffing equation; and model-predictive control of a fluidic pinball system based only on noisy observations of lift and drag."}],"publication":"SIAM Journal on Applied Dynamical Systems","title":"Learning Bilinear Models of Actuated Koopman Generators from Partially-Observed Trajectories","date_created":"2022-09-22T07:21:40Z","publisher":"SIAM","year":"2024","issue":"1"},{"status":"public","abstract":[{"lang":"eng","text":"We present a novel approach to characterize and quantify microheterogeneity and microphase separation in computer simulations of complex liquid mixtures. Our post-processing method is based on local density fluctuations of the different constituents in sampling spheres of varying size. It can be easily applied to both molecular dynamics (MD) and Monte Carlo (MC) simulations, including periodic boundary conditions. Multidimensional correlation of the density distributions yields a clear picture of the domain formation due to the subtle balance of different interactions. We apply our approach to the example of force field molecular dynamics simulations of imidazolium-based ionic liquids with different side chain lengths at different temperatures, namely 1-ethyl-3-methylimidazolium chloride, 1-hexyl-3-methylimidazolium chloride, and 1-decyl-3-methylimidazolium chloride, which are known to form distinct liquid domains. We put the results into the context of existing microheterogeneity analyses and demonstrate the advantages and sensitivity of our novel method. Furthermore, we show how to estimate the configuration entropy from our analysis, and we investigate voids in the system. The analysis has been implemented into our program package TRAVIS and is thus available as free software."}],"type":"journal_article","publication":"Entropy","language":[{"iso":"eng"}],"article_number":"322","user_id":"24135","department":[{"_id":"27"},{"_id":"518"},{"_id":"803"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"53474","citation":{"ieee":"M. Lass, T. Kenter, C. Plessl, and M. Brehm, “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations,” Entropy, vol. 26, no. 4, Art. no. 322, 2024, doi: 10.3390/e26040322.","chicago":"Lass, Michael, Tobias Kenter, Christian Plessl, and Martin Brehm. “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations.” Entropy 26, no. 4 (2024). https://doi.org/10.3390/e26040322.","ama":"Lass M, Kenter T, Plessl C, Brehm M. Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations. Entropy. 2024;26(4). doi:10.3390/e26040322","short":"M. Lass, T. Kenter, C. Plessl, M. Brehm, Entropy 26 (2024).","bibtex":"@article{Lass_Kenter_Plessl_Brehm_2024, title={Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations}, volume={26}, DOI={10.3390/e26040322}, number={4322}, journal={Entropy}, publisher={MDPI AG}, author={Lass, Michael and Kenter, Tobias and Plessl, Christian and Brehm, Martin}, year={2024} }","mla":"Lass, Michael, et al. “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations.” Entropy, vol. 26, no. 4, 322, MDPI AG, 2024, doi:10.3390/e26040322.","apa":"Lass, M., Kenter, T., Plessl, C., & Brehm, M. (2024). Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations. Entropy, 26(4), Article 322. https://doi.org/10.3390/e26040322"},"intvolume":" 26","year":"2024","issue":"4","publication_status":"published","publication_identifier":{"issn":["1099-4300"]},"doi":"10.3390/e26040322","title":"Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations","author":[{"full_name":"Lass, Michael","id":"24135","last_name":"Lass","orcid":"0000-0002-5708-7632","first_name":"Michael"},{"last_name":"Kenter","full_name":"Kenter, Tobias","id":"3145","first_name":"Tobias"},{"last_name":"Plessl","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153","first_name":"Christian"},{"first_name":"Martin","last_name":"Brehm","full_name":"Brehm, Martin","id":"100167"}],"date_created":"2024-04-12T18:31:39Z","volume":26,"publisher":"MDPI AG","date_updated":"2024-04-12T18:34:32Z"},{"language":[{"iso":"eng"}],"ddc":["004"],"keyword":["Noctua 2","Supercomputer","FPGA","PC2","Paderborn Center for Parallel Computing"],"file":[{"content_type":"application/pdf","relation":"main_file","date_updated":"2024-04-26T08:35:17Z","creator":"deffel","date_created":"2024-04-26T07:30:20Z","file_size":3825480,"file_name":"Noctua2_Supercomputer.pdf","access_level":"open_access","file_id":"53664"}],"abstract":[{"lang":"eng","text":"Noctua 2 is a supercomputer operated at the Paderborn Center for Parallel Computing (PC2) at Paderborn University in Germany. Noctua 2 was inaugurated in 2022 and is an Atos BullSequana XH2000 system. It consists mainly of three node types: 1) CPU Compute nodes with AMD EPYC processors in different main memory configurations, 2) GPU nodes with NVIDIA A100 GPUs, and 3) FPGA nodes with Xilinx Alveo U280 and Intel Stratix 10 FPGA cards. While CPUs and GPUs are known off-the-shelf components in HPC systems, the operation of a large number of FPGA cards from different vendors and a dedicated FPGA-to-FPGA network are unique characteristics of Noctua 2. This paper describes in detail the overall setup of Noctua 2 and gives insights into the operation of the cluster from a hardware, software and facility perspective."}],"publication":"Journal of large-scale research facilities","title":"Noctua 2 Supercomputer","date_created":"2024-04-26T07:39:41Z","year":"2024","file_date_updated":"2024-04-26T08:35:17Z","article_type":"original","user_id":"8961","department":[{"_id":"27"},{"_id":"518"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"53663","status":"public","type":"journal_article","doi":"10.17815/jlsrf-8-187 ","author":[{"last_name":"Bauer","full_name":"Bauer, Carsten","id":"90082","first_name":"Carsten"},{"id":"3145","full_name":"Kenter, Tobias","last_name":"Kenter","first_name":"Tobias"},{"first_name":"Michael","full_name":"Lass, Michael","id":"24135","last_name":"Lass","orcid":"0000-0002-5708-7632"},{"last_name":"Mazur","orcid":" 0000-0001-6304-7082","id":"90492","full_name":"Mazur, Lukas","first_name":"Lukas"},{"first_name":"Marius","last_name":"Meyer","full_name":"Meyer, Marius","id":"40778"},{"first_name":"Holger","id":"15272","full_name":"Nitsche, Holger","last_name":"Nitsche"},{"first_name":"Heinrich","last_name":"Riebler","full_name":"Riebler, Heinrich","id":"8961"},{"orcid":"0000-0002-6268-5397","last_name":"Schade","full_name":"Schade, Robert","id":"75963","first_name":"Robert"},{"last_name":"Schwarz","id":"5312","full_name":"Schwarz, Michael","first_name":"Michael"},{"id":"61189","full_name":"Winnwa, Nils","last_name":"Winnwa","first_name":"Nils"},{"id":"23522","full_name":"Wiens, Alex","last_name":"Wiens","orcid":"0000-0003-1764-9773","first_name":"Alex"},{"first_name":"Xin","last_name":"Wu","id":"77439","full_name":"Wu, Xin"},{"first_name":"Christian","id":"16153","full_name":"Plessl, Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982"},{"first_name":"Jens","last_name":"Simon","full_name":"Simon, Jens","id":"15273"}],"volume":9,"date_updated":"2024-04-26T08:44:30Z","oa":"1","citation":{"chicago":"Bauer, Carsten, Tobias Kenter, Michael Lass, Lukas Mazur, Marius Meyer, Holger Nitsche, Heinrich Riebler, et al. “Noctua 2 Supercomputer.” Journal of Large-Scale Research Facilities 9 (2024). https://doi.org/10.17815/jlsrf-8-187 .","ieee":"C. Bauer et al., “Noctua 2 Supercomputer,” Journal of large-scale research facilities, vol. 9, 2024, doi: 10.17815/jlsrf-8-187 .","ama":"Bauer C, Kenter T, Lass M, et al. Noctua 2 Supercomputer. Journal of large-scale research facilities. 2024;9. doi:10.17815/jlsrf-8-187 ","short":"C. Bauer, T. Kenter, M. Lass, L. Mazur, M. Meyer, H. Nitsche, H. Riebler, R. Schade, M. Schwarz, N. Winnwa, A. Wiens, X. Wu, C. Plessl, J. Simon, Journal of Large-Scale Research Facilities 9 (2024).","mla":"Bauer, Carsten, et al. “Noctua 2 Supercomputer.” Journal of Large-Scale Research Facilities, vol. 9, 2024, doi:10.17815/jlsrf-8-187 .","bibtex":"@article{Bauer_Kenter_Lass_Mazur_Meyer_Nitsche_Riebler_Schade_Schwarz_Winnwa_et al._2024, title={Noctua 2 Supercomputer}, volume={9}, DOI={10.17815/jlsrf-8-187 }, journal={Journal of large-scale research facilities}, author={Bauer, Carsten and Kenter, Tobias and Lass, Michael and Mazur, Lukas and Meyer, Marius and Nitsche, Holger and Riebler, Heinrich and Schade, Robert and Schwarz, Michael and Winnwa, Nils and et al.}, year={2024} }","apa":"Bauer, C., Kenter, T., Lass, M., Mazur, L., Meyer, M., Nitsche, H., Riebler, H., Schade, R., Schwarz, M., Winnwa, N., Wiens, A., Wu, X., Plessl, C., & Simon, J. (2024). Noctua 2 Supercomputer. Journal of Large-Scale Research Facilities, 9. https://doi.org/10.17815/jlsrf-8-187 "},"intvolume":" 9","publication_status":"published","has_accepted_license":"1"},{"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"52231","user_id":"11871","department":[{"_id":"760"}],"language":[{"iso":"eng"}],"type":"conference","publication":"The World Wide Web Conference (WWW)","status":"public","publisher":"ACM","oa":"1","date_updated":"2024-05-26T19:01:34Z","date_created":"2024-03-01T16:32:39Z","author":[{"first_name":"Lukas","full_name":"Blübaum, Lukas","last_name":"Blübaum"},{"first_name":"Stefan","id":"11871","full_name":"Heindorf, Stefan","orcid":"0000-0002-4525-6865","last_name":"Heindorf"}],"title":"Causal Question Answering with Reinforcement Learning","main_file_link":[{"url":"https://arxiv.org/abs/2311.02760","open_access":"1"}],"conference":{"name":"The Web Conference","start_date":"2024-05-13","end_date":"2024-05-17","location":"Singapore"},"doi":"10.1145/3589334.3645610","publication_status":"accepted","year":"2024","citation":{"chicago":"Blübaum, Lukas, and Stefan Heindorf. “Causal Question Answering with Reinforcement Learning.” In The World Wide Web Conference (WWW), 2204–2215. ACM, n.d. https://doi.org/10.1145/3589334.3645610.","ieee":"L. Blübaum and S. Heindorf, “Causal Question Answering with Reinforcement Learning,” in The World Wide Web Conference (WWW), Singapore, pp. 2204–2215, doi: 10.1145/3589334.3645610.","ama":"Blübaum L, Heindorf S. Causal Question Answering with Reinforcement Learning. In: The World Wide Web Conference (WWW). ACM; :2204–2215. doi:10.1145/3589334.3645610","apa":"Blübaum, L., & Heindorf, S. (n.d.). Causal Question Answering with Reinforcement Learning. The World Wide Web Conference (WWW), 2204–2215. https://doi.org/10.1145/3589334.3645610","bibtex":"@inproceedings{Blübaum_Heindorf, title={Causal Question Answering with Reinforcement Learning}, DOI={10.1145/3589334.3645610}, booktitle={The World Wide Web Conference (WWW)}, publisher={ACM}, author={Blübaum, Lukas and Heindorf, Stefan}, pages={2204–2215} }","mla":"Blübaum, Lukas, and Stefan Heindorf. “Causal Question Answering with Reinforcement Learning.” The World Wide Web Conference (WWW), ACM, pp. 2204–2215, doi:10.1145/3589334.3645610.","short":"L. Blübaum, S. Heindorf, in: The World Wide Web Conference (WWW), ACM, n.d., pp. 2204–2215."},"page":"2204–2215"},{"quality_controlled":"1","has_accepted_license":"1","citation":{"chicago":"Banh, Ngoc Chi, and Ingrid Scharlau. “Effects of Task Difficulty on Visual Processing Speed,” 2024.","ieee":"N. C. Banh and I. Scharlau, “Effects of task difficulty on visual processing speed,” presented at the Tagung experimentell arbeitender Psycholog:innen (TeaP), Regensburg, 2024.","ama":"Banh NC, Scharlau I. Effects of task difficulty on visual processing speed. In: ; 2024.","mla":"Banh, Ngoc Chi, and Ingrid Scharlau. Effects of Task Difficulty on Visual Processing Speed. 2024.","bibtex":"@inproceedings{Banh_Scharlau_2024, title={Effects of task difficulty on visual processing speed}, author={Banh, Ngoc Chi and Scharlau, Ingrid}, year={2024} }","short":"N.C. Banh, I. Scharlau, in: 2024.","apa":"Banh, N. C., & Scharlau, I. (2024). Effects of task difficulty on visual processing speed. Tagung experimentell arbeitender Psycholog:innen (TeaP), Regensburg."},"year":"2024","date_created":"2024-03-27T11:43:51Z","author":[{"last_name":"Banh","orcid":"0000-0002-5946-4542","full_name":"Banh, Ngoc Chi","id":"38219","first_name":"Ngoc Chi"},{"orcid":"0000-0003-2364-9489","last_name":"Scharlau","id":"451","full_name":"Scharlau, Ingrid","first_name":"Ingrid"}],"date_updated":"2024-06-26T08:02:07Z","oa":"1","main_file_link":[{"open_access":"1"}],"conference":{"name":"Tagung experimentell arbeitender Psycholog:innen (TeaP)","start_date":"2024-03-17","end_date":"2024-03-20","location":"Regensburg"},"title":"Effects of task difficulty on visual processing speed","type":"conference_abstract","file":[{"date_created":"2024-03-27T11:42:20Z","creator":"ncbanh","date_updated":"2024-03-27T11:42:20Z","access_level":"closed","file_id":"53070","file_name":"Banh & Scharlau (2024) - Effects of task difficulty on visual processing speed.pdf","file_size":1237859,"content_type":"application/pdf","relation":"main_file","success":1}],"status":"public","user_id":"38219","department":[{"_id":"424"},{"_id":"660"}],"project":[{"grant_number":"438445824","name":"TRR 318 - A05: TRR 318 - Echtzeitmessung der Aufmerksamkeit im Mensch-Roboter-Erklärdialog (Teilprojekt A05)","_id":"115"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"53069","file_date_updated":"2024-03-27T11:42:20Z","language":[{"iso":"eng"}],"ddc":["150"]},{"intvolume":" 109","citation":{"bibtex":"@article{Schäfer_Trautmann_Ngo_Steiner_Fuchs_Volz_Dobener_Stein_Meier_Chatterjee_2024, title={Optical Stark effect in type-II semiconductor heterostructures}, volume={109}, DOI={10.1103/physrevb.109.075301}, number={7075301}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Schäfer, F. and Trautmann, A. and Ngo, C. and Steiner, J. T. and Fuchs, C. and Volz, K. and Dobener, F. and Stein, M. and Meier, Torsten and Chatterjee, S.}, year={2024} }","mla":"Schäfer, F., et al. “Optical Stark Effect in Type-II Semiconductor Heterostructures.” Physical Review B, vol. 109, no. 7, 075301, American Physical Society (APS), 2024, doi:10.1103/physrevb.109.075301.","short":"F. Schäfer, A. Trautmann, C. Ngo, J.T. Steiner, C. Fuchs, K. Volz, F. Dobener, M. Stein, T. Meier, S. Chatterjee, Physical Review B 109 (2024).","apa":"Schäfer, F., Trautmann, A., Ngo, C., Steiner, J. T., Fuchs, C., Volz, K., Dobener, F., Stein, M., Meier, T., & Chatterjee, S. (2024). Optical Stark effect in type-II semiconductor heterostructures. Physical Review B, 109(7), Article 075301. https://doi.org/10.1103/physrevb.109.075301","ieee":"F. Schäfer et al., “Optical Stark effect in type-II semiconductor heterostructures,” Physical Review B, vol. 109, no. 7, Art. no. 075301, 2024, doi: 10.1103/physrevb.109.075301.","chicago":"Schäfer, F., A. Trautmann, C. Ngo, J. T. Steiner, C. Fuchs, K. Volz, F. Dobener, M. Stein, Torsten Meier, and S. Chatterjee. “Optical Stark Effect in Type-II Semiconductor Heterostructures.” Physical Review B 109, no. 7 (2024). https://doi.org/10.1103/physrevb.109.075301.","ama":"Schäfer F, Trautmann A, Ngo C, et al. Optical Stark effect in type-II semiconductor heterostructures. Physical Review B. 2024;109(7). doi:10.1103/physrevb.109.075301"},"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","doi":"10.1103/physrevb.109.075301","volume":109,"author":[{"first_name":"F.","full_name":"Schäfer, F.","last_name":"Schäfer"},{"first_name":"A.","last_name":"Trautmann","full_name":"Trautmann, A."},{"first_name":"C.","full_name":"Ngo, C.","last_name":"Ngo"},{"last_name":"Steiner","full_name":"Steiner, J. T.","first_name":"J. T."},{"last_name":"Fuchs","full_name":"Fuchs, C.","first_name":"C."},{"first_name":"K.","last_name":"Volz","full_name":"Volz, K."},{"full_name":"Dobener, F.","last_name":"Dobener","first_name":"F."},{"first_name":"M.","full_name":"Stein, M.","last_name":"Stein"},{"first_name":"Torsten","last_name":"Meier","orcid":"0000-0001-8864-2072","full_name":"Meier, Torsten","id":"344"},{"full_name":"Chatterjee, S.","last_name":"Chatterjee","first_name":"S."}],"date_updated":"2024-07-15T09:49:41Z","status":"public","type":"journal_article","article_number":"075301","department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"35"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"user_id":"16199","_id":"55267","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53","grant_number":"231447078"},{"name":"TRR 142 - A10: TRR 142 - Nichtlinearitäten von atomar dünnen Übergangsmetall-Dichalkogeniden in starken Feldern (A10)","_id":"165","grant_number":"231447078"}],"year":"2024","issue":"7","title":"Optical Stark effect in type-II semiconductor heterostructures","date_created":"2024-07-15T09:47:27Z","publisher":"American Physical Society (APS)","publication":"Physical Review B","language":[{"iso":"eng"}]},{"citation":{"chicago":"Myroshnychenko, Viktor, Pious Mathews Mulavarickal Jose, Henna Farheen, Shafaq Ejaz, Christian Brosseau, and Jens Förstner. “From Swiss-Cheese to Discrete Ferroelectric Composites: Assessing the Ferroelectric Butterfly Shape in Polarization Loops.” Physica Scripta 99, no. 4 (2024): 045952. https://doi.org/10.1088/1402-4896/ad3172.","ieee":"V. Myroshnychenko, P. M. Mulavarickal Jose, H. Farheen, S. Ejaz, C. Brosseau, and J. Förstner, “From Swiss-cheese to discrete ferroelectric composites: assessing the ferroelectric butterfly shape in polarization loops,” Physica Scripta, vol. 99, no. 4, p. 045952, 2024, doi: 10.1088/1402-4896/ad3172.","ama":"Myroshnychenko V, Mulavarickal Jose PM, Farheen H, Ejaz S, Brosseau C, Förstner J. From Swiss-cheese to discrete ferroelectric composites: assessing the ferroelectric butterfly shape in polarization loops. Physica Scripta. 2024;99(4):045952. doi:10.1088/1402-4896/ad3172","bibtex":"@article{Myroshnychenko_Mulavarickal Jose_Farheen_Ejaz_Brosseau_Förstner_2024, title={From Swiss-cheese to discrete ferroelectric composites: assessing the ferroelectric butterfly shape in polarization loops}, volume={99}, DOI={10.1088/1402-4896/ad3172}, number={4}, journal={Physica Scripta}, publisher={IOP Publishing}, author={Myroshnychenko, Viktor and Mulavarickal Jose, Pious Mathews and Farheen, Henna and Ejaz, Shafaq and Brosseau, Christian and Förstner, Jens}, year={2024}, pages={045952} }","mla":"Myroshnychenko, Viktor, et al. “From Swiss-Cheese to Discrete Ferroelectric Composites: Assessing the Ferroelectric Butterfly Shape in Polarization Loops.” Physica Scripta, vol. 99, no. 4, IOP Publishing, 2024, p. 045952, doi:10.1088/1402-4896/ad3172.","short":"V. Myroshnychenko, P.M. Mulavarickal Jose, H. Farheen, S. Ejaz, C. Brosseau, J. Förstner, Physica Scripta 99 (2024) 045952.","apa":"Myroshnychenko, V., Mulavarickal Jose, P. M., Farheen, H., Ejaz, S., Brosseau, C., & Förstner, J. (2024). From Swiss-cheese to discrete ferroelectric composites: assessing the ferroelectric butterfly shape in polarization loops. Physica Scripta, 99(4), 045952. https://doi.org/10.1088/1402-4896/ad3172"},"intvolume":" 99","page":"045952","publication_status":"published","has_accepted_license":"1","publication_identifier":{"issn":["0031-8949","1402-4896"]},"doi":"10.1088/1402-4896/ad3172","oa":"1","date_updated":"2024-07-22T07:43:53Z","author":[{"full_name":"Myroshnychenko, Viktor","id":"46371","last_name":"Myroshnychenko","first_name":"Viktor"},{"full_name":"Mulavarickal Jose, Pious Mathews","last_name":"Mulavarickal Jose","first_name":"Pious Mathews"},{"first_name":"Henna","last_name":"Farheen","orcid":"0000-0001-7730-3489","full_name":"Farheen, Henna","id":"53444"},{"first_name":"Shafaq","last_name":"Ejaz","full_name":"Ejaz, Shafaq"},{"last_name":"Brosseau","full_name":"Brosseau, Christian","first_name":"Christian"},{"first_name":"Jens","id":"158","full_name":"Förstner, Jens","orcid":"0000-0001-7059-9862","last_name":"Förstner"}],"volume":99,"status":"public","type":"journal_article","file_date_updated":"2024-03-21T10:39:32Z","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"52700","user_id":"158","department":[{"_id":"61"},{"_id":"230"}],"year":"2024","issue":"4","title":"From Swiss-cheese to discrete ferroelectric composites: assessing the ferroelectric butterfly shape in polarization loops","publisher":"IOP Publishing","date_created":"2024-03-21T10:34:48Z","abstract":[{"lang":"eng","text":"We explore the polarization hysteretic behaviour and field-dependent permittivity of ferroelectric-dielectric 2D materials formed by random dispersions of low permittivity inclusions in a ferroelectric matrix, using finite element simulations. We show how the degree of impenetrability of dielectric inclusions plays a substantial role in controlling the coercive field, remnant and saturation polarizations of the homogenized materials. The results highlight the significance of the degree of impenetrability of inclusion in tuning the effective polarization properties of such ferroelectric composites: coercive field drops significantly as percolation threshold is attained and remnant polarization decreases faster than a linear decay."}],"file":[{"relation":"main_file","content_type":"application/pdf","file_size":5386508,"access_level":"open_access","file_id":"52701","file_name":"2024-03 Myroshnychenko - Physica Scripta - From Swiss-cheese to discrete ferroelectric.pdf","date_updated":"2024-03-21T10:39:32Z","creator":"fossie","date_created":"2024-03-21T10:39:32Z"}],"publication":"Physica Scripta","ddc":["530"],"keyword":["tet_topic_ferro"],"language":[{"iso":"eng"}]},{"publisher":"AIP Publishing","date_created":"2023-08-10T08:24:48Z","title":"Learning of discrete models of variational PDEs from data","quality_controlled":"1","issue":"1","year":"2024","external_id":{"arxiv":["2308.05082 "]},"ddc":["510"],"language":[{"iso":"eng"}],"publication":"Chaos","abstract":[{"lang":"eng","text":"We show how to learn discrete field theories from observational data of fields on a space-time lattice. For this, we train a neural network model of a discrete Lagrangian density such that the discrete Euler--Lagrange equations are consistent with the given training data. We, thus, obtain a structure-preserving machine learning architecture. Lagrangian densities are not uniquely defined by the solutions of a field theory. We introduce a technique to derive regularisers for the training process which optimise numerical regularity of the discrete field theory. Minimisation of the regularisers guarantees that close to the training data the discrete field theory behaves robust and efficient when used in numerical simulations. Further, we show how to identify structurally simple solutions of the underlying continuous field theory such as travelling waves. This is possible even when travelling waves are not present in the training data. This is compared to data-driven model order reduction based approaches, which struggle to identify suitable latent spaces containing structurally simple solutions when these are not present in the training data. Ideas are demonstrated on examples based on the wave equation and the Schrödinger equation. "}],"file":[{"relation":"main_file","content_type":"application/pdf","title":"Accepted Manuscript Chaos","file_size":13222105,"access_level":"open_access","file_id":"50376","file_name":"Accepted manuscript with AIP banner CHA23-AR-01370.pdf","date_updated":"2024-01-09T10:48:38Z","creator":"coffen","date_created":"2024-01-09T10:48:38Z"},{"file_name":"LDensityPDE_AIP.pdf","file_id":"50390","access_level":"open_access","description":"We show how to learn discrete field theories from observational data of fields on a space-time lattice. For this, we train\na neural network model of a discrete Lagrangian density such that the discrete Euler–Lagrange equations are consistent\nwith the given training data. We, thus, obtain a structure-preserving machine learning architecture. Lagrangian\ndensities are not uniquely defined by the solutions of a field theory. We introduce a technique to derive regularisers for\nthe training process which optimise numerical regularity of the discrete field theory. Minimisation of the regularisers\nguarantees that close to the training data the discrete field theory behaves robust and efficient when used in numerical\nsimulations. Further, we show how to identify structurally simple solutions of the underlying continuous field theory\nsuch as travelling waves. This is possible even when travelling waves are not present in the training data. This is\ncompared to data-driven model order reduction based approaches, which struggle to identify suitable latent spaces\ncontaining structurally simple solutions when these are not present in the training data. Ideas are demonstrated on\nexamples based on the wave equation and the Schrödinger equation.","file_size":12960884,"title":"Learning of discrete models of variational PDEs from data","date_created":"2024-01-09T11:19:49Z","creator":"coffen","date_updated":"2024-01-09T11:19:49Z","relation":"main_file","content_type":"application/pdf"}],"oa":"1","date_updated":"2024-08-12T13:45:43Z","author":[{"last_name":"Offen","orcid":"0000-0002-5940-8057","full_name":"Offen, Christian","id":"85279","first_name":"Christian"},{"last_name":"Ober-Blöbaum","full_name":"Ober-Blöbaum, Sina","id":"16494","first_name":"Sina"}],"volume":34,"doi":"10.1063/5.0172287","publication_status":"published","has_accepted_license":"1","publication_identifier":{"issn":["1054-1500"]},"related_material":{"link":[{"description":"GitHub","relation":"software","url":"https://github.com/Christian-Offen/DLNN_pde"}]},"citation":{"ama":"Offen C, Ober-Blöbaum S. Learning of discrete models of variational PDEs from data. Chaos. 2024;34(1). doi:10.1063/5.0172287","chicago":"Offen, Christian, and Sina Ober-Blöbaum. “Learning of Discrete Models of Variational PDEs from Data.” Chaos 34, no. 1 (2024). https://doi.org/10.1063/5.0172287.","ieee":"C. Offen and S. Ober-Blöbaum, “Learning of discrete models of variational PDEs from data,” Chaos, vol. 34, no. 1, Art. no. 013104, 2024, doi: 10.1063/5.0172287.","bibtex":"@article{Offen_Ober-Blöbaum_2024, title={Learning of discrete models of variational PDEs from data}, volume={34}, DOI={10.1063/5.0172287}, number={1013104}, journal={Chaos}, publisher={AIP Publishing}, author={Offen, Christian and Ober-Blöbaum, Sina}, year={2024} }","short":"C. Offen, S. Ober-Blöbaum, Chaos 34 (2024).","mla":"Offen, Christian, and Sina Ober-Blöbaum. “Learning of Discrete Models of Variational PDEs from Data.” Chaos, vol. 34, no. 1, 013104, AIP Publishing, 2024, doi:10.1063/5.0172287.","apa":"Offen, C., & Ober-Blöbaum, S. (2024). Learning of discrete models of variational PDEs from data. Chaos, 34(1), Article 013104. https://doi.org/10.1063/5.0172287"},"intvolume":" 34","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"46469","user_id":"85279","department":[{"_id":"636"}],"article_number":"013104","article_type":"original","file_date_updated":"2024-01-09T11:19:49Z","type":"journal_article","status":"public"},{"external_id":{"arxiv":["2407.07642"]},"language":[{"iso":"eng"}],"keyword":["System identification","inverse problem of variational calculus","Gaussian process","Lagrangian learning","physics informed machine learning","geometry aware learning"],"ddc":["510"],"file":[{"file_id":"55160","access_level":"open_access","file_name":"L_Collocation.pdf","description":"We introduce a method based on Gaussian process regression to identify discrete\nvariational principles from observed solutions of a field theory. The method is based on the data-based identification of a discrete Lagrangian density. It is a geometric machine learning technique in the sense that the variational structure of the true field theory is reflected in the data-driven model by design.\nWe provide a rigorous convergence statement of the method.\nThe proof circumvents challenges posed by the ambiguity of discrete Lagrangian densities in the inverse problem of variational calculus.\nMoreover, our method can be used to quantify model uncertainty in the equations of motions and any linear observable of the discrete field theory.\nThis is illustrated on the example of the discrete wave equation and Schrödinger equation.\nThe article constitutes an extension of our previous article for the data-driven identification of (discrete) Lagrangians for variational dynamics from an ode setting to the setting of discrete pdes.","file_size":4569314,"title":"Machine learning of discrete field theories with guaranteed convergence and uncertainty quantification","date_created":"2024-07-10T13:39:32Z","creator":"coffen","date_updated":"2024-07-10T13:39:32Z","relation":"main_file","content_type":"application/pdf"}],"abstract":[{"text":"We introduce a method based on Gaussian process regression to identify discrete variational principles from observed solutions of a field theory. The method is based on the data-based identification of a discrete Lagrangian density. It is a geometric machine learning technique in the sense that the variational structure of the true field theory is reflected in the data-driven model by design. We provide a rigorous convergence statement of the method. The proof circumvents challenges posed by the ambiguity of discrete Lagrangian densities in the inverse problem of variational calculus.\r\nMoreover, our method can be used to quantify model uncertainty in the equations of motions and any linear observable of the discrete field theory. This is illustrated on the example of the discrete wave equation and Schrödinger equation.\r\nThe article constitutes an extension of our previous article arXiv:2404.19626 for the data-driven identification of (discrete) Lagrangians for variational dynamics from an ode setting to the setting of discrete pdes.","lang":"eng"}],"date_created":"2024-07-10T13:43:50Z","title":"Machine learning of discrete field theories with guaranteed convergence and uncertainty quantification","year":"2024","department":[{"_id":"636"}],"user_id":"85279","_id":"55159","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"file_date_updated":"2024-07-10T13:39:32Z","type":"preprint","status":"public","author":[{"first_name":"Christian","id":"85279","full_name":"Offen, Christian","orcid":"0000-0002-5940-8057","last_name":"Offen"}],"oa":"1","date_updated":"2024-08-12T13:43:32Z","related_material":{"link":[{"relation":"software","description":"GitHub","url":"https://github.com/Christian-Offen/Lagrangian_GP_PDE"}]},"has_accepted_license":"1","publication_status":"submitted","page":"28","citation":{"apa":"Offen, C. (n.d.). Machine learning of discrete field theories with guaranteed convergence and uncertainty quantification.","mla":"Offen, Christian. Machine Learning of Discrete Field Theories with Guaranteed Convergence and Uncertainty Quantification.","bibtex":"@article{Offen, title={Machine learning of discrete field theories with guaranteed convergence and uncertainty quantification}, author={Offen, Christian} }","short":"C. Offen, (n.d.).","ama":"Offen C. Machine learning of discrete field theories with guaranteed convergence and uncertainty quantification.","ieee":"C. Offen, “Machine learning of discrete field theories with guaranteed convergence and uncertainty quantification.” .","chicago":"Offen, Christian. “Machine Learning of Discrete Field Theories with Guaranteed Convergence and Uncertainty Quantification,” n.d."}},{"doi":"10.1088/2515-7647/ad6ed4","author":[{"orcid":"0000-0001-7730-3489","last_name":"Farheen","full_name":"Farheen, Henna","id":"53444","first_name":"Henna"},{"first_name":"Suraj","full_name":"Joshi, Suraj","last_name":"Joshi"},{"full_name":"Scheytt, J. Christoph","id":"37144","orcid":"0000-0002-5950-6618 ","last_name":"Scheytt","first_name":"J. Christoph"},{"last_name":"Myroshnychenko","id":"46371","full_name":"Myroshnychenko, Viktor","first_name":"Viktor"},{"first_name":"Jens","full_name":"Förstner, Jens","id":"158","last_name":"Förstner","orcid":"0000-0001-7059-9862"}],"volume":6,"oa":"1","date_updated":"2024-09-02T12:23:55Z","citation":{"apa":"Farheen, H., Joshi, S., Scheytt, J. C., Myroshnychenko, V., & Förstner, J. (2024). An efficient compact blazed grating antenna for optical phased arrays. Journal of Physics: Photonics, 6, 045010. https://doi.org/10.1088/2515-7647/ad6ed4","short":"H. Farheen, S. Joshi, J.C. Scheytt, V. Myroshnychenko, J. Förstner, Journal of Physics: Photonics 6 (2024) 045010.","bibtex":"@article{Farheen_Joshi_Scheytt_Myroshnychenko_Förstner_2024, title={An efficient compact blazed grating antenna for optical phased arrays}, volume={6}, DOI={10.1088/2515-7647/ad6ed4}, journal={Journal of Physics: Photonics}, publisher={IOP Publishing}, author={Farheen, Henna and Joshi, Suraj and Scheytt, J. Christoph and Myroshnychenko, Viktor and Förstner, Jens}, year={2024}, pages={045010} }","mla":"Farheen, Henna, et al. “An Efficient Compact Blazed Grating Antenna for Optical Phased Arrays.” Journal of Physics: Photonics, vol. 6, IOP Publishing, 2024, p. 045010, doi:10.1088/2515-7647/ad6ed4.","ama":"Farheen H, Joshi S, Scheytt JC, Myroshnychenko V, Förstner J. An efficient compact blazed grating antenna for optical phased arrays. Journal of Physics: Photonics. 2024;6:045010. doi:10.1088/2515-7647/ad6ed4","chicago":"Farheen, Henna, Suraj Joshi, J. Christoph Scheytt, Viktor Myroshnychenko, and Jens Förstner. “An Efficient Compact Blazed Grating Antenna for Optical Phased Arrays.” Journal of Physics: Photonics 6 (2024): 045010. https://doi.org/10.1088/2515-7647/ad6ed4.","ieee":"H. Farheen, S. Joshi, J. C. Scheytt, V. Myroshnychenko, and J. Förstner, “An efficient compact blazed grating antenna for optical phased arrays,” Journal of Physics: Photonics, vol. 6, p. 045010, 2024, doi: 10.1088/2515-7647/ad6ed4."},"page":"045010","intvolume":" 6","publication_status":"published","publication_identifier":{"issn":["2515-7647"]},"has_accepted_license":"1","file_date_updated":"2024-09-02T12:13:55Z","article_type":"original","user_id":"158","department":[{"_id":"61"},{"_id":"429"},{"_id":"58"}],"project":[{"name":"PhoQC: PhoQC: Photonisches Quantencomputing","_id":"266","grant_number":"PROFILNRW-2020-067"},{"grant_number":"231447078","_id":"53","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"},{"_id":"167","name":"TRR 142 - B06: TRR 142 - Ultraschnelle kohärente opto-elektronische Kontrolle eines photonischen Quantensystems (B06*)","grant_number":"231447078"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"55989","status":"public","type":"journal_article","title":"An efficient compact blazed grating antenna for optical phased arrays","date_created":"2024-09-02T12:08:18Z","publisher":"IOP Publishing","year":"2024","language":[{"iso":"eng"}],"ddc":["530"],"keyword":["tet_topic_opticalantenna"],"file":[{"access_level":"open_access","file_id":"55990","file_name":"2024-08 Farheen - JPhys Photonics - An efficient compact blazed grating antenna for optical phased arrays (official version).pdf","file_size":1492402,"creator":"fossie","date_created":"2024-09-02T12:13:55Z","date_updated":"2024-09-02T12:13:55Z","relation":"main_file","content_type":"application/pdf"}],"abstract":[{"lang":"eng","text":"Phased arrays are vital in communication systems and have received significant interest in the field of optoelectronics and photonics, enabling a wide range of applications such as LiDAR, holography, wireless communication, etc. In this work, we present a blazed grating antenna that is optimized to have upward radiation efficiency as high as 80% with a compact footprint of 3.5 μm × 2 μm at an operational wavelength of 1.55 μm. Our numerical investigations demonstrate that this antenna in a 64 × 64 phased array configuration is capable of producing desired far-field radiation patterns. Additionally, our antenna possesses a low side lobe level of -9.7 dB and a negligible reflection efficiency of under 1%, making it an attractive candidate for integrated optical phased arrays."}],"publication":"Journal of Physics: Photonics"},{"author":[{"first_name":"Reza","orcid":"https://orcid.org/0009-0001-3161-8036","last_name":"Afsahnoudeh","full_name":"Afsahnoudeh, Reza","id":"90390"},{"orcid":"0000-0002-3053-0534","last_name":"Riese","id":"101499","full_name":"Riese, Julia","first_name":"Julia"},{"last_name":"Kenig","id":"665","full_name":"Kenig, Eugeny Y.","first_name":"Eugeny Y."}],"date_created":"2024-09-23T07:28:01Z","date_updated":"2024-09-23T07:31:11Z","publisher":"Avestia Publishing","doi":"10.11159/htff24.145","conference":{"end_date":"2024-08-24","location":"Barcelona","name":"10th International Conference on Heat Transfer and Fluid Flow","start_date":"2024-08-22"},"title":"A Numerical Analysis of Thermo-Hydraulic Performance of Pillow-Plate Heat Exchangers with Ellipsoidal Secondary Structures","quality_controlled":"1","publication_identifier":{"issn":["2369-8136"]},"publication_status":"published","citation":{"ama":"Afsahnoudeh R, Riese J, Kenig EY. A Numerical Analysis of Thermo-Hydraulic Performance of Pillow-Plate Heat Exchangers with Ellipsoidal Secondary Structures. In: World Congress on Mechanical, Chemical, and Material Engineering. Avestia Publishing; 2024. doi:10.11159/htff24.145","ieee":"R. Afsahnoudeh, J. Riese, and E. Y. Kenig, “A Numerical Analysis of Thermo-Hydraulic Performance of Pillow-Plate Heat Exchangers with Ellipsoidal Secondary Structures,” presented at the 10th International Conference on Heat Transfer and Fluid Flow, Barcelona, 2024, doi: 10.11159/htff24.145.","chicago":"Afsahnoudeh, Reza, Julia Riese, and Eugeny Y. Kenig. “A Numerical Analysis of Thermo-Hydraulic Performance of Pillow-Plate Heat Exchangers with Ellipsoidal Secondary Structures.” In World Congress on Mechanical, Chemical, and Material Engineering. Avestia Publishing, 2024. https://doi.org/10.11159/htff24.145.","bibtex":"@inproceedings{Afsahnoudeh_Riese_Kenig_2024, title={A Numerical Analysis of Thermo-Hydraulic Performance of Pillow-Plate Heat Exchangers with Ellipsoidal Secondary Structures}, DOI={10.11159/htff24.145}, booktitle={World Congress on Mechanical, Chemical, and Material Engineering}, publisher={Avestia Publishing}, author={Afsahnoudeh, Reza and Riese, Julia and Kenig, Eugeny Y.}, year={2024} }","mla":"Afsahnoudeh, Reza, et al. “A Numerical Analysis of Thermo-Hydraulic Performance of Pillow-Plate Heat Exchangers with Ellipsoidal Secondary Structures.” World Congress on Mechanical, Chemical, and Material Engineering, Avestia Publishing, 2024, doi:10.11159/htff24.145.","short":"R. Afsahnoudeh, J. Riese, E.Y. Kenig, in: World Congress on Mechanical, Chemical, and Material Engineering, Avestia Publishing, 2024.","apa":"Afsahnoudeh, R., Riese, J., & Kenig, E. Y. (2024). A Numerical Analysis of Thermo-Hydraulic Performance of Pillow-Plate Heat Exchangers with Ellipsoidal Secondary Structures. World Congress on Mechanical, Chemical, and Material Engineering. 10th International Conference on Heat Transfer and Fluid Flow, Barcelona. https://doi.org/10.11159/htff24.145"},"year":"2024","department":[{"_id":"831"}],"user_id":"90390","_id":"56194","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"publication":"World Congress on Mechanical, Chemical, and Material Engineering","type":"conference","status":"public"},{"_id":"56605","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"27"},{"_id":"518"}],"user_id":"3145","language":[{"iso":"eng"}],"publication":"2024 34th International Conference on Field-Programmable Logic and Applications (FPL)","type":"conference","status":"public","date_updated":"2024-10-14T07:56:26Z","publisher":"IEEE","date_created":"2024-10-14T07:49:24Z","author":[{"id":"73960","full_name":"Opdenhövel, Jan-Oliver","orcid":"0000-0003-2314-2784","last_name":"Opdenhövel","first_name":"Jan-Oliver"},{"first_name":"Christoph","id":"100625","full_name":"Alt, Christoph","last_name":"Alt"},{"orcid":"0000-0001-5728-9982","last_name":"Plessl","id":"16153","full_name":"Plessl, Christian","first_name":"Christian"},{"first_name":"Tobias","last_name":"Kenter","full_name":"Kenter, Tobias","id":"3145"}],"title":"StencilStream: A SYCL-based Stencil Simulation Framework Targeting FPGAs","doi":"10.1109/fpl64840.2024.00023","quality_controlled":"1","publication_status":"published","year":"2024","citation":{"mla":"Opdenhövel, Jan-Oliver, et al. “StencilStream: A SYCL-Based Stencil Simulation Framework Targeting FPGAs.” 2024 34th International Conference on Field-Programmable Logic and Applications (FPL), IEEE, 2024, doi:10.1109/fpl64840.2024.00023.","bibtex":"@inproceedings{Opdenhövel_Alt_Plessl_Kenter_2024, title={StencilStream: A SYCL-based Stencil Simulation Framework Targeting FPGAs}, DOI={10.1109/fpl64840.2024.00023}, booktitle={2024 34th International Conference on Field-Programmable Logic and Applications (FPL)}, publisher={IEEE}, author={Opdenhövel, Jan-Oliver and Alt, Christoph and Plessl, Christian and Kenter, Tobias}, year={2024} }","short":"J.-O. Opdenhövel, C. Alt, C. Plessl, T. Kenter, in: 2024 34th International Conference on Field-Programmable Logic and Applications (FPL), IEEE, 2024.","apa":"Opdenhövel, J.-O., Alt, C., Plessl, C., & Kenter, T. (2024). StencilStream: A SYCL-based Stencil Simulation Framework Targeting FPGAs. 2024 34th International Conference on Field-Programmable Logic and Applications (FPL). https://doi.org/10.1109/fpl64840.2024.00023","ama":"Opdenhövel J-O, Alt C, Plessl C, Kenter T. StencilStream: A SYCL-based Stencil Simulation Framework Targeting FPGAs. In: 2024 34th International Conference on Field-Programmable Logic and Applications (FPL). IEEE; 2024. doi:10.1109/fpl64840.2024.00023","chicago":"Opdenhövel, Jan-Oliver, Christoph Alt, Christian Plessl, and Tobias Kenter. “StencilStream: A SYCL-Based Stencil Simulation Framework Targeting FPGAs.” In 2024 34th International Conference on Field-Programmable Logic and Applications (FPL). IEEE, 2024. https://doi.org/10.1109/fpl64840.2024.00023.","ieee":"J.-O. Opdenhövel, C. Alt, C. Plessl, and T. Kenter, “StencilStream: A SYCL-based Stencil Simulation Framework Targeting FPGAs,” 2024, doi: 10.1109/fpl64840.2024.00023."}},{"title":"SERI: High-Throughput Streaming Acceleration of Electron Repulsion Integral Computation in Quantum Chemistry using HBM-based FPGAs","doi":"10.1109/fpl64840.2024.00018","main_file_link":[{"url":"https://ieeexplore.ieee.org/document/10705609"}],"date_updated":"2024-10-15T08:37:27Z","publisher":"IEEE","date_created":"2024-10-14T08:44:44Z","author":[{"first_name":"Philip","full_name":"Stachura, Philip","last_name":"Stachura"},{"first_name":"Guanyu","last_name":"Li","full_name":"Li, Guanyu"},{"last_name":"Wu","full_name":"Wu, Xin","id":"77439","first_name":"Xin"},{"first_name":"Christian","id":"16153","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl"},{"full_name":"Fang, Zhenman","last_name":"Fang","first_name":"Zhenman"}],"year":"2024","page":"60-68","citation":{"ieee":"P. Stachura, G. Li, X. Wu, C. Plessl, and Z. Fang, “SERI: High-Throughput Streaming Acceleration of Electron Repulsion Integral Computation in Quantum Chemistry using HBM-based FPGAs,” in 2024 34th International Conference on Field-Programmable Logic and Applications (FPL), 2024, pp. 60–68, doi: 10.1109/fpl64840.2024.00018.","chicago":"Stachura, Philip, Guanyu Li, Xin Wu, Christian Plessl, and Zhenman Fang. “SERI: High-Throughput Streaming Acceleration of Electron Repulsion Integral Computation in Quantum Chemistry Using HBM-Based FPGAs.” In 2024 34th International Conference on Field-Programmable Logic and Applications (FPL), 60–68. IEEE, 2024. https://doi.org/10.1109/fpl64840.2024.00018.","ama":"Stachura P, Li G, Wu X, Plessl C, Fang Z. SERI: High-Throughput Streaming Acceleration of Electron Repulsion Integral Computation in Quantum Chemistry using HBM-based FPGAs. In: 2024 34th International Conference on Field-Programmable Logic and Applications (FPL). IEEE; 2024:60-68. doi:10.1109/fpl64840.2024.00018","apa":"Stachura, P., Li, G., Wu, X., Plessl, C., & Fang, Z. (2024). SERI: High-Throughput Streaming Acceleration of Electron Repulsion Integral Computation in Quantum Chemistry using HBM-based FPGAs. 2024 34th International Conference on Field-Programmable Logic and Applications (FPL), 60–68. https://doi.org/10.1109/fpl64840.2024.00018","bibtex":"@inproceedings{Stachura_Li_Wu_Plessl_Fang_2024, title={SERI: High-Throughput Streaming Acceleration of Electron Repulsion Integral Computation in Quantum Chemistry using HBM-based FPGAs}, DOI={10.1109/fpl64840.2024.00018}, booktitle={2024 34th International Conference on Field-Programmable Logic and Applications (FPL)}, publisher={IEEE}, author={Stachura, Philip and Li, Guanyu and Wu, Xin and Plessl, Christian and Fang, Zhenman}, year={2024}, pages={60–68} }","short":"P. Stachura, G. Li, X. Wu, C. Plessl, Z. Fang, in: 2024 34th International Conference on Field-Programmable Logic and Applications (FPL), IEEE, 2024, pp. 60–68.","mla":"Stachura, Philip, et al. “SERI: High-Throughput Streaming Acceleration of Electron Repulsion Integral Computation in Quantum Chemistry Using HBM-Based FPGAs.” 2024 34th International Conference on Field-Programmable Logic and Applications (FPL), IEEE, 2024, pp. 60–68, doi:10.1109/fpl64840.2024.00018."},"quality_controlled":"1","publication_status":"published","language":[{"iso":"eng"}],"_id":"56609","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"27"},{"_id":"518"}],"user_id":"77439","abstract":[{"text":"The computation of electron repulsion integrals (ERIs) is a key component for quantum chemical methods. The intensive computation and bandwidth demand for ERI evaluation presents a significant challenge for quantum-mechanics-based atomistic simulations with hybrid density functional theory: due to the tens of trillions of ERI computations in each time step, practical applications are usually limited to thousands of atoms. In this work, we propose SERI, a high-throughput streaming accelerator for ERI computation on HBM-based FPGAs. In contrast to prior buffer-based designs, SERI proposes a novel streaming architecture to address the on-chip buffer limitation and the floorplanning challenge, and leverages the high-bandwidth memory to overcome the bandwidth bottleneck in prior designs. Moreover, to meet the varying computation, bandwidth, and floorplanning requirements between the 55 canonical quartet classes in ERI calculation, we design an automation tool, together with an accurate performance model, to automatically customize the architecture and floorplanning strategy for each canonical quartet class to maximize their throughput. Our performance evaluation on the AMD/Xilinx Alveo U280 FPGA board shows that, SERI achieves an average speedup of 9.80 x over the previous best-performing FPGA design, a 3.21x speedup over a 64-core AMD EPYC 7713 CPU, and a 15.64x speedup over an Nvidia A40 GPU. It reaches a peak throughput of 23.8 GERIS ($10^9$ ERIs per second) on one Alveo U280 FPGA. SERI will be released soon at https://github.com/SFU-HiAccel/SERI.","lang":"eng"}],"status":"public","publication":"2024 34th International Conference on Field-Programmable Logic and Applications (FPL)","type":"conference"},{"article_number":"6086","language":[{"iso":"eng"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"56678","user_id":"67287","abstract":[{"text":"AbstractThe surface area of atoms and molecules plays a crucial role in shaping many physiochemical properties of materials. Despite its fundamental importance, precisely defining atomic and molecular surfaces has long been a puzzle. Among the available definitions, a straightforward and elegant approach by Bader describes a molecular surface as an iso-density surface beyond which the electron density drops below a certain cut-off. However, so far neither this theory nor a decisive value for the density cut-off have been amenable to experimental verification due to the limitations of conventional experimental methods. In the present study, we employ a state-of-the-art experimental method based on the recently developed concept of thermodynamically effective (TE) surfaces to tackle this longstanding problem. By studying a set of 104 molecules, a close to perfect agreement between quantum chemical evaluations of iso-density surfaces contoured at a cut-off density of 0.0016 a.u. and experimental results obtained via thermodynamic phase change data is demonstrated, with a mean unsigned percentage deviation of 1.6% and a correlation coefficient of 0.995. Accordingly, we suggest the iso-density surface contoured at an electron density value of 0.0016 a.u. as a representation of the surface of atoms and molecules.","lang":"eng"}],"status":"public","type":"journal_article","publication":"Nature Communications","title":"Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces","doi":"10.1038/s41467-024-50408-8","publisher":"Springer Science and Business Media LLC","date_updated":"2024-10-18T07:00:43Z","author":[{"first_name":"Amin","full_name":"Alibakhshi, Amin","last_name":"Alibakhshi"},{"first_name":"Lars V.","full_name":"Schäfer, Lars V.","last_name":"Schäfer"}],"date_created":"2024-10-18T07:00:00Z","volume":15,"year":"2024","citation":{"chicago":"Alibakhshi, Amin, and Lars V. Schäfer. “Electron Iso-Density Surfaces Provide a Thermodynamically Consistent Representation of Atomic and Molecular Surfaces.” Nature Communications 15, no. 1 (2024). https://doi.org/10.1038/s41467-024-50408-8.","ieee":"A. Alibakhshi and L. V. Schäfer, “Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces,” Nature Communications, vol. 15, no. 1, Art. no. 6086, 2024, doi: 10.1038/s41467-024-50408-8.","ama":"Alibakhshi A, Schäfer LV. Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces. Nature Communications. 2024;15(1). doi:10.1038/s41467-024-50408-8","apa":"Alibakhshi, A., & Schäfer, L. V. (2024). Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces. Nature Communications, 15(1), Article 6086. https://doi.org/10.1038/s41467-024-50408-8","mla":"Alibakhshi, Amin, and Lars V. Schäfer. “Electron Iso-Density Surfaces Provide a Thermodynamically Consistent Representation of Atomic and Molecular Surfaces.” Nature Communications, vol. 15, no. 1, 6086, Springer Science and Business Media LLC, 2024, doi:10.1038/s41467-024-50408-8.","short":"A. Alibakhshi, L.V. Schäfer, Nature Communications 15 (2024).","bibtex":"@article{Alibakhshi_Schäfer_2024, title={Electron iso-density surfaces provide a thermodynamically consistent representation of atomic and molecular surfaces}, volume={15}, DOI={10.1038/s41467-024-50408-8}, number={16086}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Alibakhshi, Amin and Schäfer, Lars V.}, year={2024} }"},"intvolume":" 15","publication_status":"published","publication_identifier":{"issn":["2041-1723"]},"issue":"1"}]