[{"user_id":"77439","page":"224-234","_id":"63890","publisher":"Association for Computing Machinery","status":"public","place":"New York, NY, USA","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"ieee":"P. Stachura, X. Wu, C. Plessl, and Z. Fang, “SORCERI: Streaming Overlay Acceleration for Highly Contracted Electron Repulsion Integral Computations in Quantum Chemistry,” in Proceedings of the 2026 ACM/SIGDA International Symposium on Field Programmable Gate Arrays (FPGA ’26), 2026, pp. 224–234, doi: 10.1145/3748173.3779198.","apa":"Stachura, P., Wu, X., Plessl, C., & Fang, Z. (2026). SORCERI: Streaming Overlay Acceleration for Highly Contracted Electron Repulsion Integral Computations in Quantum Chemistry. Proceedings of the 2026 ACM/SIGDA International Symposium on Field Programmable Gate Arrays (FPGA ’26), 224–234. https://doi.org/10.1145/3748173.3779198","chicago":"Stachura, Philip, Xin Wu, Christian Plessl, and Zhenman Fang. “SORCERI: Streaming Overlay Acceleration for Highly Contracted Electron Repulsion Integral Computations in Quantum Chemistry.” In Proceedings of the 2026 ACM/SIGDA International Symposium on Field Programmable Gate Arrays (FPGA ’26), 224–34. New York, NY, USA: Association for Computing Machinery, 2026. https://doi.org/10.1145/3748173.3779198.","short":"P. Stachura, X. Wu, C. Plessl, Z. Fang, in: Proceedings of the 2026 ACM/SIGDA International Symposium on Field Programmable Gate Arrays (FPGA ’26), Association for Computing Machinery, New York, NY, USA, 2026, pp. 224–234.","mla":"Stachura, Philip, et al. “SORCERI: Streaming Overlay Acceleration for Highly Contracted Electron Repulsion Integral Computations in Quantum Chemistry.” Proceedings of the 2026 ACM/SIGDA International Symposium on Field Programmable Gate Arrays (FPGA ’26), Association for Computing Machinery, 2026, pp. 224–34, doi:10.1145/3748173.3779198.","bibtex":"@inproceedings{Stachura_Wu_Plessl_Fang_2026, place={New York, NY, USA}, title={SORCERI: Streaming Overlay Acceleration for Highly Contracted Electron Repulsion Integral Computations in Quantum Chemistry}, DOI={10.1145/3748173.3779198}, booktitle={Proceedings of the 2026 ACM/SIGDA International Symposium on Field Programmable Gate Arrays (FPGA ’26)}, publisher={Association for Computing Machinery}, author={Stachura, Philip and Wu, Xin and Plessl, Christian and Fang, Zhenman}, year={2026}, pages={224–234} }","ama":"Stachura P, Wu X, Plessl C, Fang Z. SORCERI: Streaming Overlay Acceleration for Highly Contracted Electron Repulsion Integral Computations in Quantum Chemistry. In: Proceedings of the 2026 ACM/SIGDA International Symposium on Field Programmable Gate Arrays (FPGA ’26). Association for Computing Machinery; 2026:224-234. doi:10.1145/3748173.3779198"},"doi":"10.1145/3748173.3779198","main_file_link":[{"url":"https://dl.acm.org/doi/10.1145/3748173.3779198"}],"language":[{"iso":"eng"}],"date_updated":"2026-02-09T09:16:32Z","publication_status":"published","year":"2026","title":"SORCERI: Streaming Overlay Acceleration for Highly Contracted Electron Repulsion Integral Computations in Quantum Chemistry","publication_identifier":{"isbn":["9798400720796"]},"author":[{"last_name":"Stachura","first_name":"Philip","full_name":"Stachura, Philip"},{"full_name":"Wu, Xin","last_name":"Wu","first_name":"Xin","id":"77439"},{"last_name":"Plessl","first_name":"Christian","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153"},{"full_name":"Fang, Zhenman","last_name":"Fang","first_name":"Zhenman"}],"type":"conference","keyword":["electron repulsion integrals","quantum chemistry","atomistic simulation","overlay architecture","fpga acceleration"],"department":[{"_id":"27"},{"_id":"518"}],"date_created":"2026-02-06T06:43:22Z","abstract":[{"text":"The computation of highly contracted electron repulsion integrals (ERIs) is essential to achieve quantum accuracy in atomistic simulations based on quantum mechanics. Its growing computational demands make energy efficiency a critical concern. Recent studies demonstrate FPGAs’ superior performance and energy efficiency for computing primitive ERIs, but the computation of highly contracted ERIs introduces significant algorithmic complexity and new design challenges for FPGA acceleration.In this work, we present SORCERI, the first streaming overlay acceleration for highly contracted ERI computations on FPGAs. SORCERI introduces a novel streaming Rys computing unit to calculate roots and weights of Rys polynomials on-chip, and a streaming contraction unit for the contraction of primitive ERIs. This shifts the design bottleneck from limited CPU-FPGA communication bandwidth to available FPGA computation resources. To address practical deployment challenges for a large number of quartet classes, we design three streaming overlays, together with an efficient memory transpose optimization, to cover the 21 most commonly used quartet classes in realistic atomistic simulations. To address the new computation constraints, we use flexible calculation stages with a free-running streaming architecture to achieve high DSP utilization and good timing closure.Experiments demonstrate that SORCERI achieves an average 5.96x, 1.99x, and 1.16x better performance per watt than libint on a 64-core AMD EPYC 7713 CPU, libintx on an Nvidia A40 GPU, and SERI, the prior best-performing FPGA design for primitive ERIs. Furthermore, SORCERI reaches a peak throughput of 44.11 GERIS (109 ERIs per second) that is 1.52x, 1.13x, and 1.93x greater than libint, libintx and SERI, respectively. SORCERI will be released soon at https://github.com/SFU-HiAccel/SORCERI.","lang":"eng"}],"publication":"Proceedings of the 2026 ACM/SIGDA International Symposium on Field Programmable Gate Arrays (FPGA '26)"},{"abstract":[{"text":"Various methods to measure the dynamic behavior of particles require the calculation of autocorrelation functions. For this purpose, fast multi-tau correlators have been developed in dedicated hardware, in software, and on FPGAs. However, for methods such as X-ray Photon Correlation Spectroscopy (XPCS), which requires to calculate the autocorrelation function independently for hundreds of thousands to millions of pixels from high-resolution detectors, current approaches rely on offline processing after data acquisition. Moreover, the internal pipeline state of so many independent correlators is far too large to keep it on-chip. In this work, we propose a design approach on FPGAs, where pipeline contexts are stored in off-chip HBM memory. Each compute unit iteratively loads the state for a single pixel, processes a short time series for this pixel, and afterwards writes back the context in a dataflow pipeline. We have implemented the required compute kernels with Vitis HLS and analyze resulting designs on an Alveo U280 card. The design achieves the expected performance and for the first time provides sufficient throughput for current high-end detectors used in XPCS.","lang":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication":"2025 International Conference on Field Programmable Technology (ICFPT)","citation":{"bibtex":"@inproceedings{Tareen_Plessl_Kenter_2026, title={Fast Multi-Tau Correlators on FPGA with Context Switching From and to High- Bandwidth Memory}, DOI={10.1109/icfpt67023.2025.00027}, booktitle={2025 International Conference on Field Programmable Technology (ICFPT)}, publisher={IEEE}, author={Tareen, Abdul Rehman and Plessl, Christian and Kenter, Tobias}, year={2026} }","ama":"Tareen AR, Plessl C, Kenter T. Fast Multi-Tau Correlators on FPGA with Context Switching From and to High- Bandwidth Memory. In: 2025 International Conference on Field Programmable Technology (ICFPT). IEEE; 2026. doi:10.1109/icfpt67023.2025.00027","short":"A.R. Tareen, C. Plessl, T. Kenter, in: 2025 International Conference on Field Programmable Technology (ICFPT), IEEE, 2026.","chicago":"Tareen, Abdul Rehman, Christian Plessl, and Tobias Kenter. “Fast Multi-Tau Correlators on FPGA with Context Switching From and to High- Bandwidth Memory.” In 2025 International Conference on Field Programmable Technology (ICFPT). IEEE, 2026. https://doi.org/10.1109/icfpt67023.2025.00027.","ieee":"A. R. Tareen, C. Plessl, and T. Kenter, “Fast Multi-Tau Correlators on FPGA with Context Switching From and to High- Bandwidth Memory,” 2026, doi: 10.1109/icfpt67023.2025.00027.","apa":"Tareen, A. R., Plessl, C., & Kenter, T. (2026). Fast Multi-Tau Correlators on FPGA with Context Switching From and to High- Bandwidth Memory. 2025 International Conference on Field Programmable Technology (ICFPT). https://doi.org/10.1109/icfpt67023.2025.00027","mla":"Tareen, Abdul Rehman, et al. “Fast Multi-Tau Correlators on FPGA with Context Switching From and to High- Bandwidth Memory.” 2025 International Conference on Field Programmable Technology (ICFPT), IEEE, 2026, doi:10.1109/icfpt67023.2025.00027."},"type":"conference","department":[{"_id":"27"},{"_id":"518"}],"date_created":"2026-03-24T09:02:22Z","publication_status":"published","date_updated":"2026-03-24T09:04:31Z","status":"public","year":"2026","title":"Fast Multi-Tau Correlators on FPGA with Context Switching From and to High- Bandwidth Memory","author":[{"id":"76938","first_name":"Abdul Rehman","last_name":"Tareen","full_name":"Tareen, Abdul Rehman"},{"first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153"},{"first_name":"Tobias","last_name":"Kenter","full_name":"Kenter, Tobias","id":"3145"}],"user_id":"3145","doi":"10.1109/icfpt67023.2025.00027","publisher":"IEEE","_id":"65101","language":[{"iso":"eng"}]},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"mla":"Hollenhorst, Viola, et al. Investigation of Surface Roughness Effects on Flow Patterns and Thermal Performance in Additively Manufactured Channels. 2026.","bibtex":"@inproceedings{Hollenhorst_Riese_Kenig_2026, title={Investigation of Surface Roughness Effects on Flow Patterns and Thermal Performance in Additively Manufactured Channels}, author={Hollenhorst, Viola and Riese, Julia and Kenig, Eugeny Y.}, year={2026} }","ama":"Hollenhorst V, Riese J, Kenig EY. Investigation of Surface Roughness Effects on Flow Patterns and Thermal Performance in Additively Manufactured Channels. In: ; 2026.","ieee":"V. Hollenhorst, J. Riese, and E. Y. Kenig, “Investigation of Surface Roughness Effects on Flow Patterns and Thermal Performance in Additively Manufactured Channels,” presented at the Annual Meeting of the DECHEMA/VDI Specialist Groups Fluid Separations and Heat & Mass Transfer, Luzern, Schweiz, 2026.","apa":"Hollenhorst, V., Riese, J., & Kenig, E. Y. (2026). Investigation of Surface Roughness Effects on Flow Patterns and Thermal Performance in Additively Manufactured Channels. Annual Meeting of the DECHEMA/VDI Specialist Groups Fluid Separations and Heat & Mass Transfer, Luzern, Schweiz.","short":"V. Hollenhorst, J. Riese, E.Y. Kenig, in: 2026.","chicago":"Hollenhorst, Viola, Julia Riese, and Eugeny Y. Kenig. “Investigation of Surface Roughness Effects on Flow Patterns and Thermal Performance in Additively Manufactured Channels,” 2026."},"department":[{"_id":"9"},{"_id":"831"}],"type":"conference_abstract","date_created":"2026-04-01T06:44:05Z","date_updated":"2026-04-01T06:56:44Z","conference":{"name":"Annual Meeting of the DECHEMA/VDI Specialist Groups Fluid Separations and Heat & Mass Transfer","start_date":"2026-03-09","location":"Luzern, Schweiz","end_date":"2026-03-11"},"author":[{"full_name":"Hollenhorst, Viola","last_name":"Hollenhorst","first_name":"Viola","id":"50519"},{"full_name":"Riese, Julia","orcid":"0000-0002-3053-0534","last_name":"Riese","first_name":"Julia","id":"101499"},{"id":"665","first_name":"Eugeny Y.","last_name":"Kenig","full_name":"Kenig, Eugeny Y."}],"title":"Investigation of Surface Roughness Effects on Flow Patterns and Thermal Performance in Additively Manufactured Channels","year":"2026","status":"public","user_id":"50519","language":[{"iso":"eng"}],"_id":"65267"},{"publisher":"Springer Nature","_id":"65435","language":[{"iso":"eng"}],"doi":"https://doi.org/10.1007/s44245-026-00223-w","user_id":"76837","volume":5,"title":"Improving the load-bearing capacity of clinched joints through cavity filling with structural epoxy adhesive.","status":"public","year":"2026","author":[{"id":"76837","last_name":"Devulapally","first_name":"Deekshith Reddy","full_name":"Devulapally, Deekshith Reddy"},{"id":"553","full_name":"Tröster, Thomas","first_name":"Thomas","last_name":"Tröster"}],"date_updated":"2026-04-14T13:07:17Z","publication_status":"published","intvolume":" 5","article_type":"original","date_created":"2026-04-14T13:05:24Z","type":"journal_article","department":[{"_id":"149"}],"publication":"Discover Mechanical Engineering","citation":{"ieee":"D. R. Devulapally and T. Tröster, “Improving the load-bearing capacity of clinched joints through cavity filling with structural epoxy adhesive.,” Discover Mechanical Engineering, vol. 5, 2026, doi: https://doi.org/10.1007/s44245-026-00223-w.","mla":"Devulapally, Deekshith Reddy, and Thomas Tröster. “Improving the Load-Bearing Capacity of Clinched Joints through Cavity Filling with Structural Epoxy Adhesive.” Discover Mechanical Engineering, vol. 5, Springer Nature, 2026, doi:https://doi.org/10.1007/s44245-026-00223-w.","apa":"Devulapally, D. R., & Tröster, T. (2026). Improving the load-bearing capacity of clinched joints through cavity filling with structural epoxy adhesive. Discover Mechanical Engineering, 5. https://doi.org/10.1007/s44245-026-00223-w","bibtex":"@article{Devulapally_Tröster_2026, title={Improving the load-bearing capacity of clinched joints through cavity filling with structural epoxy adhesive.}, volume={5}, DOI={https://doi.org/10.1007/s44245-026-00223-w}, journal={Discover Mechanical Engineering}, publisher={Springer Nature}, author={Devulapally, Deekshith Reddy and Tröster, Thomas}, year={2026} }","chicago":"Devulapally, Deekshith Reddy, and Thomas Tröster. “Improving the Load-Bearing Capacity of Clinched Joints through Cavity Filling with Structural Epoxy Adhesive.” Discover Mechanical Engineering 5 (2026). https://doi.org/10.1007/s44245-026-00223-w.","short":"D.R. Devulapally, T. Tröster, Discover Mechanical Engineering 5 (2026).","ama":"Devulapally DR, Tröster T. Improving the load-bearing capacity of clinched joints through cavity filling with structural epoxy adhesive. Discover Mechanical Engineering. 2026;5. doi:https://doi.org/10.1007/s44245-026-00223-w"},"project":[{"name":"TRR 285 - Subproject B01","_id":"140"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 285: Methodenentwicklung zur mechanischen Fügbarkeit in wandlungsfähigen Prozessketten","_id":"130"}]},{"abstract":[{"text":"While neural network quantization effectively reduces the cost of matrix multiplications, aggressive quantization can expose non-matrix-multiply operations as significant performance and resource bottlenecks on embedded systems. Addressing such bottlenecks requires a comprehensive approach to tailoring the precision across operations in the inference computation. To this end, we introduce scaled-integer range analysis (SIRA), a static analysis technique employing interval arithmetic to determine the range, scale, and bias for tensors in quantized neural networks. We show how this information can be exploited to reduce the resource footprint of FPGA dataflow neural network accelerators via tailored bitwidth adaptation for accumulators and downstream operations, aggregation of scales and biases, and conversion of consecutive elementwise operations to thresholding operations. We integrate SIRA-driven optimizations into the open-source FINN framework, then evaluate their effectiveness across a range of quantized neural network workloads and compare implementation alternatives for non-matrix-multiply operations. We demonstrate an average reduction of 17\\% for LUTs, 66\\% for DSPs, and 22\\% for accumulator bitwidths with SIRA optimizations, providing detailed benchmark analysis and analytical models to guide the implementation style for non-matrix layers. Finally, we open-source SIRA to facilitate community exploration of its benefits across various applications and hardware platforms.","lang":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication":"ACM Transactions on Reconfigurable Technology and Systems","citation":{"mla":"Umuroglu, Yaman, et al. “SIRA: Scaled-Integer Range Analysis for Optimizing FPGA Dataflow Neural Network Accelerators.” ACM Transactions on Reconfigurable Technology and Systems, doi:10.1145/3807510.","ama":"Umuroglu Y, Berganski C, Jentzsch F, et al. SIRA: Scaled-Integer Range Analysis for Optimizing FPGA Dataflow Neural Network Accelerators. ACM Transactions on Reconfigurable Technology and Systems. doi:10.1145/3807510","bibtex":"@article{Umuroglu_Berganski_Jentzsch_Danilowicz_Kryjak_Bezaitis_Sjalander_Colbert_Preusser_Petri-Koenig_et al., title={SIRA: Scaled-Integer Range Analysis for Optimizing FPGA Dataflow Neural Network Accelerators}, DOI={10.1145/3807510}, journal={ACM Transactions on Reconfigurable Technology and Systems}, author={Umuroglu, Yaman and Berganski, Christoph and Jentzsch, Felix and Danilowicz, Michal and Kryjak, Tomasz and Bezaitis, Charalampos and Sjalander, Magnus and Colbert, Ian and Preusser, Thomas and Petri-Koenig, Jakoba and et al.} }","apa":"Umuroglu, Y., Berganski, C., Jentzsch, F., Danilowicz, M., Kryjak, T., Bezaitis, C., Sjalander, M., Colbert, I., Preusser, T., Petri-Koenig, J., & Blott, M. (n.d.). SIRA: Scaled-Integer Range Analysis for Optimizing FPGA Dataflow Neural Network Accelerators. ACM Transactions on Reconfigurable Technology and Systems. https://doi.org/10.1145/3807510","ieee":"Y. Umuroglu et al., “SIRA: Scaled-Integer Range Analysis for Optimizing FPGA Dataflow Neural Network Accelerators,” ACM Transactions on Reconfigurable Technology and Systems, doi: 10.1145/3807510.","short":"Y. Umuroglu, C. Berganski, F. Jentzsch, M. Danilowicz, T. Kryjak, C. Bezaitis, M. Sjalander, I. Colbert, T. Preusser, J. Petri-Koenig, M. Blott, ACM Transactions on Reconfigurable Technology and Systems (n.d.).","chicago":"Umuroglu, Yaman, Christoph Berganski, Felix Jentzsch, Michal Danilowicz, Tomasz Kryjak, Charalampos Bezaitis, Magnus Sjalander, et al. “SIRA: Scaled-Integer Range Analysis for Optimizing FPGA Dataflow Neural Network Accelerators.” ACM Transactions on Reconfigurable Technology and Systems, n.d. https://doi.org/10.1145/3807510."},"type":"journal_article","department":[{"_id":"78"}],"date_created":"2025-09-08T14:10:39Z","date_updated":"2026-04-27T14:13:50Z","publication_status":"submitted","year":"2026","status":"public","title":"SIRA: Scaled-Integer Range Analysis for Optimizing FPGA Dataflow Neural Network Accelerators","publication_identifier":{"issn":["1936-7406"]},"author":[{"full_name":"Umuroglu, Yaman","first_name":"Yaman","last_name":"Umuroglu"},{"last_name":"Berganski","first_name":"Christoph","full_name":"Berganski, Christoph","id":"98854"},{"full_name":"Jentzsch, Felix","first_name":"Felix","orcid":"0000-0003-4987-5708","last_name":"Jentzsch","id":"55631"},{"first_name":"Michal","last_name":"Danilowicz","full_name":"Danilowicz, Michal"},{"full_name":"Kryjak, Tomasz","first_name":"Tomasz","last_name":"Kryjak"},{"full_name":"Bezaitis, Charalampos","first_name":"Charalampos","last_name":"Bezaitis"},{"first_name":"Magnus","last_name":"Sjalander","full_name":"Sjalander, Magnus"},{"full_name":"Colbert, Ian","last_name":"Colbert","first_name":"Ian"},{"first_name":"Thomas","last_name":"Preusser","full_name":"Preusser, Thomas"},{"full_name":"Petri-Koenig, Jakoba","first_name":"Jakoba","last_name":"Petri-Koenig"},{"last_name":"Blott","first_name":"Michaela","full_name":"Blott, Michaela"}],"doi":"10.1145/3807510","user_id":"55631","language":[{"iso":"eng"}],"_id":"61152"},{"author":[{"full_name":"Stasytis, Lukas","first_name":"Lukas","last_name":"Stasytis"},{"last_name":"Jentzsch","orcid":"0000-0003-4987-5708","first_name":"Felix","full_name":"Jentzsch, Felix","id":"55631"},{"full_name":"Preusser, Thomas","last_name":"Preusser","first_name":"Thomas"},{"full_name":"Umuroglu, Yaman","last_name":"Umuroglu","first_name":"Yaman"},{"full_name":"Petri-Koenig, Jakoba","first_name":"Jakoba","last_name":"Petri-Koenig"},{"first_name":"Zsolt","last_name":"István","full_name":"István, Zsolt"}],"year":"2026","status":"public","title":"Heuristic & Expert-Guided Buffer Sizing for Neural Network Inference Applications on FPGAs","publication_status":"published","date_updated":"2026-04-27T14:25:51Z","_id":"65501","publisher":"IEEE","language":[{"iso":"eng"}],"user_id":"55631","doi":"10.1109/icfpt67023.2025.00032","citation":{"short":"L. Stasytis, F. Jentzsch, T. Preusser, Y. Umuroglu, J. Petri-Koenig, Z. István, in: 2025 International Conference on Field Programmable Technology (ICFPT), IEEE, 2026.","chicago":"Stasytis, Lukas, Felix Jentzsch, Thomas Preusser, Yaman Umuroglu, Jakoba Petri-Koenig, and Zsolt István. “Heuristic &amp; Expert-Guided Buffer Sizing for Neural Network Inference Applications on FPGAs.” In 2025 International Conference on Field Programmable Technology (ICFPT). IEEE, 2026. https://doi.org/10.1109/icfpt67023.2025.00032.","ieee":"L. Stasytis, F. Jentzsch, T. Preusser, Y. Umuroglu, J. Petri-Koenig, and Z. István, “Heuristic &amp; Expert-Guided Buffer Sizing for Neural Network Inference Applications on FPGAs,” 2026, doi: 10.1109/icfpt67023.2025.00032.","apa":"Stasytis, L., Jentzsch, F., Preusser, T., Umuroglu, Y., Petri-Koenig, J., & István, Z. (2026). Heuristic &amp; Expert-Guided Buffer Sizing for Neural Network Inference Applications on FPGAs. 2025 International Conference on Field Programmable Technology (ICFPT). https://doi.org/10.1109/icfpt67023.2025.00032","bibtex":"@inproceedings{Stasytis_Jentzsch_Preusser_Umuroglu_Petri-Koenig_István_2026, title={Heuristic &amp; Expert-Guided Buffer Sizing for Neural Network Inference Applications on FPGAs}, DOI={10.1109/icfpt67023.2025.00032}, booktitle={2025 International Conference on Field Programmable Technology (ICFPT)}, publisher={IEEE}, author={Stasytis, Lukas and Jentzsch, Felix and Preusser, Thomas and Umuroglu, Yaman and Petri-Koenig, Jakoba and István, Zsolt}, year={2026} }","ama":"Stasytis L, Jentzsch F, Preusser T, Umuroglu Y, Petri-Koenig J, István Z. Heuristic &amp; Expert-Guided Buffer Sizing for Neural Network Inference Applications on FPGAs. In: 2025 International Conference on Field Programmable Technology (ICFPT). IEEE; 2026. doi:10.1109/icfpt67023.2025.00032","mla":"Stasytis, Lukas, et al. “Heuristic &amp; Expert-Guided Buffer Sizing for Neural Network Inference Applications on FPGAs.” 2025 International Conference on Field Programmable Technology (ICFPT), IEEE, 2026, doi:10.1109/icfpt67023.2025.00032."},"publication":"2025 International Conference on Field Programmable Technology (ICFPT)","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2026-04-27T14:24:25Z","department":[{"_id":"78"}],"type":"conference"},{"user_id":"55631","doi":"10.1109/icfpt67023.2025.00044","publisher":"IEEE","_id":"65500","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2026-04-27T14:26:01Z","author":[{"id":"55631","orcid":"0000-0003-4987-5708","last_name":"Jentzsch","first_name":"Felix","full_name":"Jentzsch, Felix"},{"id":"398","last_name":"Platzner","first_name":"Marco","full_name":"Platzner, Marco"}],"status":"public","year":"2026","title":"Empirical QoR Estimation Flow for Fast Design Space Exploration of DNN Dataflow Accelerators","department":[{"_id":"78"}],"type":"conference","date_created":"2026-04-27T14:22:50Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"apa":"Jentzsch, F., & Platzner, M. (2026). Empirical QoR Estimation Flow for Fast Design Space Exploration of DNN Dataflow Accelerators. 2025 International Conference on Field Programmable Technology (ICFPT). https://doi.org/10.1109/icfpt67023.2025.00044","ieee":"F. Jentzsch and M. Platzner, “Empirical QoR Estimation Flow for Fast Design Space Exploration of DNN Dataflow Accelerators,” 2026, doi: 10.1109/icfpt67023.2025.00044.","chicago":"Jentzsch, Felix, and Marco Platzner. “Empirical QoR Estimation Flow for Fast Design Space Exploration of DNN Dataflow Accelerators.” In 2025 International Conference on Field Programmable Technology (ICFPT). IEEE, 2026. https://doi.org/10.1109/icfpt67023.2025.00044.","short":"F. Jentzsch, M. Platzner, in: 2025 International Conference on Field Programmable Technology (ICFPT), IEEE, 2026.","mla":"Jentzsch, Felix, and Marco Platzner. “Empirical QoR Estimation Flow for Fast Design Space Exploration of DNN Dataflow Accelerators.” 2025 International Conference on Field Programmable Technology (ICFPT), IEEE, 2026, doi:10.1109/icfpt67023.2025.00044.","ama":"Jentzsch F, Platzner M. Empirical QoR Estimation Flow for Fast Design Space Exploration of DNN Dataflow Accelerators. In: 2025 International Conference on Field Programmable Technology (ICFPT). IEEE; 2026. doi:10.1109/icfpt67023.2025.00044","bibtex":"@inproceedings{Jentzsch_Platzner_2026, title={Empirical QoR Estimation Flow for Fast Design Space Exploration of DNN Dataflow Accelerators}, DOI={10.1109/icfpt67023.2025.00044}, booktitle={2025 International Conference on Field Programmable Technology (ICFPT)}, publisher={IEEE}, author={Jentzsch, Felix and Platzner, Marco}, year={2026} }"},"publication":"2025 International Conference on Field Programmable Technology (ICFPT)"},{"project":[{"name":"TRR 285: Methodenentwicklung zur mechanischen Fügbarkeit in wandlungsfähigen Prozessketten","_id":"130"},{"name":"TRR 285 - Subproject B01","_id":"140"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"chicago":"Devulapally, Deekshith Reddy, and Thomas Tröster. “A Numerical Study on the Mutual Influence of Joint Orientation and Component Geometry in Non-Rotationally Symmetric Clinched Joints.” In Materials Science Forum, 1185:161–69. Trans Tech Publications, Ltd., 2026. https://doi.org/10.4028/p-0tiihi.","short":"D.R. Devulapally, T. Tröster, in: Materials Science Forum, Trans Tech Publications, Ltd., 2026, pp. 161–169.","apa":"Devulapally, D. R., & Tröster, T. (2026). A Numerical Study on the Mutual Influence of Joint Orientation and Component Geometry in Non-Rotationally Symmetric Clinched Joints. Materials Science Forum, 1185, 161–169. https://doi.org/10.4028/p-0tiihi","ieee":"D. R. Devulapally and T. Tröster, “A Numerical Study on the Mutual Influence of Joint Orientation and Component Geometry in Non-Rotationally Symmetric Clinched Joints,” in Materials Science Forum, 2026, vol. 1185, pp. 161–169, doi: 10.4028/p-0tiihi.","ama":"Devulapally DR, Tröster T. A Numerical Study on the Mutual Influence of Joint Orientation and Component Geometry in Non-Rotationally Symmetric Clinched Joints. In: Materials Science Forum. Vol 1185. Trans Tech Publications, Ltd.; 2026:161-169. doi:10.4028/p-0tiihi","bibtex":"@inproceedings{Devulapally_Tröster_2026, title={A Numerical Study on the Mutual Influence of Joint Orientation and Component Geometry in Non-Rotationally Symmetric Clinched Joints}, volume={1185}, DOI={10.4028/p-0tiihi}, booktitle={Materials Science Forum}, publisher={Trans Tech Publications, Ltd.}, author={Devulapally, Deekshith Reddy and Tröster, Thomas}, year={2026}, pages={161–169} }","mla":"Devulapally, Deekshith Reddy, and Thomas Tröster. “A Numerical Study on the Mutual Influence of Joint Orientation and Component Geometry in Non-Rotationally Symmetric Clinched Joints.” Materials Science Forum, vol. 1185, Trans Tech Publications, Ltd., 2026, pp. 161–69, doi:10.4028/p-0tiihi."},"status":"public","volume":1185,"user_id":"76837","publisher":"Trans Tech Publications, Ltd.","_id":"65483","page":"161-169","abstract":[{"lang":"eng","text":"Clinched joints with non-rotationally symmetric geometries exhibit orientation-dependent mechanical behavior that is commonly neglected in structural-scale simulations. Reuleaux triangle shaped clinched joints, in particular, show pronounced in-plane anisotropy depending on their orientation. While such effects have been studied at joint and specimen scale, their relevance at the structural level remains largely unexplored. In this work, the influence of joint orientation on the bending response of a joined structure is investigated using numerical simulations. A simplified joint replacement model based on the *CONSTRAINED_SPR2 point-connector formulation in LS-DYNA is employed, with parameters calibrated from previously obtained experimental force displacement data. A hat shaped profile structure subjected to three-point bending is analyzed in a parametric study considering variations in joint orientation, joint spacing, and profile geometry. The results show that joint orientation has little influence during the initial deformation phase but becomes increasingly significant at larger displacements, where joint behavior governs load transfer. Orientation dependent effects are found to influence the global force displacement response and local load redistribution among joints, with magnitudes comparable to those induced by changes in joint spacing and structural geometry. The findings confirm that joint orientation effects remain relevant at the structural level and should be considered in the design of structures assembled using non-rotationally symmetric clinched joints."}],"publication":"Materials Science Forum","department":[{"_id":"149"},{"_id":"321"},{"_id":"9"}],"type":"conference","date_created":"2026-04-22T08:19:27Z","intvolume":" 1185","date_updated":"2026-05-12T14:06:08Z","publication_status":"published","author":[{"last_name":"Devulapally","first_name":"Deekshith Reddy","full_name":"Devulapally, Deekshith Reddy"},{"first_name":"Thomas","last_name":"Tröster","full_name":"Tröster, Thomas"}],"publication_identifier":{"issn":["1662-9752"]},"year":"2026","title":"A Numerical Study on the Mutual Influence of Joint Orientation and Component Geometry in Non-Rotationally Symmetric Clinched Joints","doi":"10.4028/p-0tiihi","language":[{"iso":"eng"}]},{"main_file_link":[{"open_access":"1","url":"https://arxiv.org/pdf/2601.16077"}],"language":[{"iso":"eng"}],"doi":"10.1109/icassp55912.2026.11463540","year":"2026","title":"Loose Coupling of Spectral and Spatial Models for Multi-Channel Diarization and Enhancement of Meetings in Dynamic Environments","author":[{"id":"79268","first_name":"Adrian Tobias","last_name":"Meise","full_name":"Meise, Adrian Tobias"},{"last_name":"Cord-Landwehr","first_name":"Tobias","full_name":"Cord-Landwehr, Tobias","id":"44393"},{"id":"40767","full_name":"Boeddeker, Christoph","last_name":"Boeddeker","first_name":"Christoph"},{"full_name":"Delcroix, Marc","last_name":"Delcroix","first_name":"Marc"},{"last_name":"Nakatani","first_name":"Tomohiro","full_name":"Nakatani, Tomohiro"},{"last_name":"Haeb-Umbach","first_name":"Reinhold","full_name":"Haeb-Umbach, Reinhold","id":"242"}],"date_updated":"2026-05-15T08:17:25Z","date_created":"2026-05-11T14:20:48Z","type":"conference","keyword":["mixture models","meeting processing","diarization","source separation"],"department":[{"_id":"54"},{"_id":"1063"}],"publication":"ICASSP 2026 - 2026 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP)","abstract":[{"lang":"eng","text":"Sound capture by microphone arrays opens the possibility to exploit spatial, in addition to spectral, information for diarization and signal enhancement, two important tasks in meeting transcription. However, there is no one-to-one mapping of positions in space to speakers if speakers move. Here, we address this by proposing a novel joint spatial and spectral mixture model, whose two submodels are loosely coupled by modeling the relationship between speaker and position index probabilistically. Thus, spatial and spectral information can be jointly exploited, while at the same time allowing for speakers speaking from different positions. Experiments on the LibriCSS data set with simulated speaker position changes show great improvements over tightly coupled subsystems."}],"_id":"65606","publisher":"IEEE","user_id":"79268","status":"public","conference":{"location":"Barcelona","name":" 2026 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP) "},"external_id":{"arxiv":["https://arxiv.org/abs/2601.16077"]},"oa":"1","citation":{"bibtex":"@inproceedings{Meise_Cord-Landwehr_Boeddeker_Delcroix_Nakatani_Haeb-Umbach_2026, title={Loose Coupling of Spectral and Spatial Models for Multi-Channel Diarization and Enhancement of Meetings in Dynamic Environments}, DOI={10.1109/icassp55912.2026.11463540}, booktitle={ICASSP 2026 - 2026 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP)}, publisher={IEEE}, author={Meise, Adrian Tobias and Cord-Landwehr, Tobias and Boeddeker, Christoph and Delcroix, Marc and Nakatani, Tomohiro and Haeb-Umbach, Reinhold}, year={2026} }","ama":"Meise AT, Cord-Landwehr T, Boeddeker C, Delcroix M, Nakatani T, Haeb-Umbach R. Loose Coupling of Spectral and Spatial Models for Multi-Channel Diarization and Enhancement of Meetings in Dynamic Environments. In: ICASSP 2026 - 2026 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP). IEEE; 2026. doi:10.1109/icassp55912.2026.11463540","mla":"Meise, Adrian Tobias, et al. “Loose Coupling of Spectral and Spatial Models for Multi-Channel Diarization and Enhancement of Meetings in Dynamic Environments.” ICASSP 2026 - 2026 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP), IEEE, 2026, doi:10.1109/icassp55912.2026.11463540.","short":"A.T. Meise, T. Cord-Landwehr, C. Boeddeker, M. Delcroix, T. Nakatani, R. Haeb-Umbach, in: ICASSP 2026 - 2026 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP), IEEE, 2026.","chicago":"Meise, Adrian Tobias, Tobias Cord-Landwehr, Christoph Boeddeker, Marc Delcroix, Tomohiro Nakatani, and Reinhold Haeb-Umbach. “Loose Coupling of Spectral and Spatial Models for Multi-Channel Diarization and Enhancement of Meetings in Dynamic Environments.” In ICASSP 2026 - 2026 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP). IEEE, 2026. https://doi.org/10.1109/icassp55912.2026.11463540.","ieee":"A. T. Meise, T. Cord-Landwehr, C. Boeddeker, M. Delcroix, T. Nakatani, and R. Haeb-Umbach, “Loose Coupling of Spectral and Spatial Models for Multi-Channel Diarization and Enhancement of Meetings in Dynamic Environments,” presented at the 2026 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP) , Barcelona, 2026, doi: 10.1109/icassp55912.2026.11463540.","apa":"Meise, A. T., Cord-Landwehr, T., Boeddeker, C., Delcroix, M., Nakatani, T., & Haeb-Umbach, R. (2026). Loose Coupling of Spectral and Spatial Models for Multi-Channel Diarization and Enhancement of Meetings in Dynamic Environments. ICASSP 2026 - 2026 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP). 2026 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP) , Barcelona. https://doi.org/10.1109/icassp55912.2026.11463540"},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"_id":"65629","publisher":"American Chemical Society (ACS)","page":"1237-1310","volume":130,"user_id":"75963","status":"public","citation":{"chicago":"Iannuzzi, Marcella, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam Elgabarty, Dorothea Golze, Anna-Sophia Hehn, et al. “The CP2K Program Package Made Simple.” The Journal of Physical Chemistry B 130, no. 4 (2026): 1237–1310. https://doi.org/10.1021/acs.jpcb.5c05851.","short":"M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A.-S. Hehn, M. Graml, S. Marek, B.S. Gökmen, C. Schran, H. Forbert, R.Z. Khaliullin, A. Kozhevnikov, M. Taillefumier, R. Meli, V.V. Rybkin, M. Brehm, R. Schade, O. Schütt, J.V. Pototschnig, H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T.D. Kühne, The Journal of Physical Chemistry B 130 (2026) 1237–1310.","apa":"Iannuzzi, M., Wilhelm, J., Stein, F., Bussy, A., Elgabarty, H., Golze, D., Hehn, A.-S., Graml, M., Marek, S., Gökmen, B. S., Schran, C., Forbert, H., Khaliullin, R. Z., Kozhevnikov, A., Taillefumier, M., Meli, R., Rybkin, V. V., Brehm, M., Schade, R., … Kühne, T. D. (2026). The CP2K Program Package Made Simple. The Journal of Physical Chemistry B, 130(4), 1237–1310. https://doi.org/10.1021/acs.jpcb.5c05851","ieee":"M. Iannuzzi et al., “The CP2K Program Package Made Simple,” The Journal of Physical Chemistry B, vol. 130, no. 4, pp. 1237–1310, 2026, doi: 10.1021/acs.jpcb.5c05851.","ama":"Iannuzzi M, Wilhelm J, Stein F, et al. The CP2K Program Package Made Simple. The Journal of Physical Chemistry B. 2026;130(4):1237-1310. doi:10.1021/acs.jpcb.5c05851","bibtex":"@article{Iannuzzi_Wilhelm_Stein_Bussy_Elgabarty_Golze_Hehn_Graml_Marek_Gökmen_et al._2026, title={The CP2K Program Package Made Simple}, volume={130}, DOI={10.1021/acs.jpcb.5c05851}, number={4}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Iannuzzi, Marcella and Wilhelm, Jan and Stein, Frederick and Bussy, Augustin and Elgabarty, Hossam and Golze, Dorothea and Hehn, Anna-Sophia and Graml, Maximilian and Marek, Stepan and Gökmen, Beliz Sertcan and et al.}, year={2026}, pages={1237–1310} }","mla":"Iannuzzi, Marcella, et al. “The CP2K Program Package Made Simple.” The Journal of Physical Chemistry B, vol. 130, no. 4, American Chemical Society (ACS), 2026, pp. 1237–310, doi:10.1021/acs.jpcb.5c05851."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"doi":"10.1021/acs.jpcb.5c05851","publication_identifier":{"issn":["1520-6106","1520-5207"]},"author":[{"first_name":"Marcella","last_name":"Iannuzzi","full_name":"Iannuzzi, Marcella"},{"full_name":"Wilhelm, Jan","first_name":"Jan","last_name":"Wilhelm"},{"full_name":"Stein, Frederick","first_name":"Frederick","last_name":"Stein"},{"full_name":"Bussy, Augustin","last_name":"Bussy","first_name":"Augustin"},{"full_name":"Elgabarty, Hossam","last_name":"Elgabarty","first_name":"Hossam"},{"full_name":"Golze, Dorothea","last_name":"Golze","first_name":"Dorothea"},{"last_name":"Hehn","first_name":"Anna-Sophia","full_name":"Hehn, Anna-Sophia"},{"full_name":"Graml, Maximilian","last_name":"Graml","first_name":"Maximilian"},{"last_name":"Marek","first_name":"Stepan","full_name":"Marek, Stepan"},{"last_name":"Gökmen","first_name":"Beliz Sertcan","full_name":"Gökmen, Beliz Sertcan"},{"full_name":"Schran, Christoph","last_name":"Schran","first_name":"Christoph"},{"first_name":"Harald","last_name":"Forbert","full_name":"Forbert, Harald"},{"full_name":"Khaliullin, Rustam Z.","last_name":"Khaliullin","first_name":"Rustam Z."},{"first_name":"Anton","last_name":"Kozhevnikov","full_name":"Kozhevnikov, Anton"},{"full_name":"Taillefumier, Mathieu","last_name":"Taillefumier","first_name":"Mathieu"},{"full_name":"Meli, Rocco","first_name":"Rocco","last_name":"Meli"},{"first_name":"Vladimir V.","last_name":"Rybkin","full_name":"Rybkin, Vladimir V."},{"id":"100167","first_name":"Martin","last_name":"Brehm","full_name":"Brehm, Martin"},{"full_name":"Schade, Robert","first_name":"Robert","last_name":"Schade","orcid":"0000-0002-6268-5397","id":"75963"},{"first_name":"Ole","last_name":"Schütt","full_name":"Schütt, Ole"},{"full_name":"Pototschnig, Johann V.","last_name":"Pototschnig","first_name":"Johann V."},{"last_name":"Mirhosseini","first_name":"Hossein","full_name":"Mirhosseini, Hossein"},{"first_name":"Andreas","last_name":"Knüpfer","full_name":"Knüpfer, Andreas"},{"last_name":"Marx","first_name":"Dominik","full_name":"Marx, Dominik"},{"full_name":"Krack, Matthias","first_name":"Matthias","last_name":"Krack"},{"last_name":"Hutter","first_name":"Jürg","full_name":"Hutter, Jürg"},{"last_name":"Kühne","first_name":"Thomas D.","full_name":"Kühne, Thomas D."}],"title":"The CP2K Program Package Made Simple","year":"2026","intvolume":" 130","date_updated":"2026-05-16T14:04:23Z","publication_status":"published","date_created":"2026-05-16T14:03:25Z","department":[{"_id":"27"}],"type":"journal_article","issue":"4","publication":"The Journal of Physical Chemistry B"},{"issue":"1","publication":"APL Photonics","abstract":[{"text":"Orbital angular momentum (OAM) modes are an important resource used in various branches of quantum science and technology due to their unique helical structure and countably infinite basis. Generating light that simultaneously carries high-order orbital angular momenta and exhibits quantum correlations is a challenging task. In this work, we present a theoretical approach to the generation of correlated Schmidt modes carrying OAM via parametric down-conversion (PDC) in cascaded nonlinear systems (nonlinear interferometers) pumped by Laguerre–Gaussian beams. We demonstrate how the number of generated modes and their population can be controlled by varying the pump parameters, the gain of the PDC process, and the distance between the crystals. We investigate the angular displacement measurement uncertainty of these interferometers and demonstrate that it can overcome the classical shot noise limit.","lang":"eng"}],"date_created":"2026-01-26T15:48:54Z","type":"journal_article","department":[{"_id":"15"},{"_id":"569"},{"_id":"170"},{"_id":"35"},{"_id":"429"}],"year":"2025","title":"Schmidt modes carrying orbital angular momentum generated by cascaded systems pumped with Laguerre–Gaussian beams","author":[{"id":"55907","orcid":"0009-0007-5654-5412","first_name":"Dennis","last_name":"Scharwald","full_name":"Scharwald, Dennis"},{"full_name":"Gehse, Lucas","first_name":"Lucas","last_name":"Gehse"},{"id":"60286","full_name":"Sharapova, Polina","first_name":"Polina","last_name":"Sharapova"}],"publication_identifier":{"issn":["2378-0967"]},"publication_status":"published","date_updated":"2026-02-01T13:19:20Z","article_type":"original","intvolume":" 10","article_number":"016112","main_file_link":[{"open_access":"1","url":"https://pubs.aip.org/aip/app/article-pdf/doi/10.1063/5.0229802/20352749/016112_1_5.0229802.pdf"}],"language":[{"iso":"eng"}],"doi":"10.1063/5.0229802","citation":{"ieee":"D. Scharwald, L. Gehse, and P. Sharapova, “Schmidt modes carrying orbital angular momentum generated by cascaded systems pumped with Laguerre–Gaussian beams,” APL Photonics, vol. 10, no. 1, Art. no. 016112, 2025, doi: 10.1063/5.0229802.","apa":"Scharwald, D., Gehse, L., & Sharapova, P. (2025). Schmidt modes carrying orbital angular momentum generated by cascaded systems pumped with Laguerre–Gaussian beams. APL Photonics, 10(1), Article 016112. https://doi.org/10.1063/5.0229802","short":"D. Scharwald, L. Gehse, P. Sharapova, APL Photonics 10 (2025).","chicago":"Scharwald, Dennis, Lucas Gehse, and Polina Sharapova. “Schmidt Modes Carrying Orbital Angular Momentum Generated by Cascaded Systems Pumped with Laguerre–Gaussian Beams.” APL Photonics 10, no. 1 (2025). https://doi.org/10.1063/5.0229802.","mla":"Scharwald, Dennis, et al. “Schmidt Modes Carrying Orbital Angular Momentum Generated by Cascaded Systems Pumped with Laguerre–Gaussian Beams.” APL Photonics, vol. 10, no. 1, 016112, AIP Publishing, 2025, doi:10.1063/5.0229802.","bibtex":"@article{Scharwald_Gehse_Sharapova_2025, title={Schmidt modes carrying orbital angular momentum generated by cascaded systems pumped with Laguerre–Gaussian beams}, volume={10}, DOI={10.1063/5.0229802}, number={1016112}, journal={APL Photonics}, publisher={AIP Publishing}, author={Scharwald, Dennis and Gehse, Lucas and Sharapova, Polina}, year={2025} }","ama":"Scharwald D, Gehse L, Sharapova P. Schmidt modes carrying orbital angular momentum generated by cascaded systems pumped with Laguerre–Gaussian beams. APL Photonics. 2025;10(1). doi:10.1063/5.0229802"},"project":[{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"_id":"56","name":"TRR 142 - Project Area C"},{"_id":"174","name":"TRR 142 ; TP: C10: Erzeugung und Charakterisierung von Quantenlicht in nichtlinearen Systemen: Eine theoretische Analyse"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"oa":"1","status":"public","_id":"63744","publisher":"AIP Publishing","user_id":"55907","volume":10},{"date_updated":"2026-02-09T09:17:07Z","status":"public","title":"Benchmarking semi-empirical quantum chemical methods on liquid water","year":"2025","author":[{"last_name":"Wu","first_name":"Xin","full_name":"Wu, Xin","id":"77439"},{"full_name":"Elgabarty, Hossam","first_name":"Hossam","orcid":"0000-0002-4945-1481","last_name":"Elgabarty","id":"60250"},{"last_name":"Alizadeh","first_name":"Vahideh","full_name":"Alizadeh, Vahideh"},{"id":"67235","full_name":"Henao Aristizabal, Andres","first_name":"Andres","last_name":"Henao Aristizabal"},{"id":"14757","full_name":"Zysk, Frederik","last_name":"Zysk","first_name":"Frederik"},{"full_name":"Plessl, Christian","first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","id":"16153"},{"first_name":"Sebastian","last_name":"Ehlert","full_name":"Ehlert, Sebastian"},{"first_name":"Jürg","last_name":"Hutter","full_name":"Hutter, Jürg"},{"full_name":"Kühne, Thomas D.","first_name":"Thomas D.","last_name":"Kühne","id":"49079"}],"user_id":"77439","main_file_link":[{"url":"https://arxiv.org/abs/2503.11867"}],"language":[{"iso":"eng"}],"_id":"64071","abstract":[{"text":"Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water at ambient conditions by means of molecular dynamics (MD) simulations, both with the conventional NDDO-type (neglect of diatomic differential overlap) methods, e.g. AM1 and PM6, and with DFTB-type (density-functional tight-binding) methods, e.g. DFTB2 and GFN-xTB. Besides the original parameter sets, some specifically reparametrized SQC methods (denoted as AM1-W, PM6-fm, and DFTB2-iBi) targeting various smaller water systems ranging from molecular clusters to bulk are considered as well. The quality of these different SQC methods for describing liquid water properties at ambient conditions are assessed by comparison to well-established experimental data and also to BLYP-D3 density functional theory-based ab initio MD simulations. Our analyses reveal that static and dynamics properties of bulk water are poorly described by all considered SQC methods with the original parameters, regardless of the underlying theoretical models, with most of the methods suffering from too weak hydrogen bonds and hence predicting a far too fluid water with highly distorted hydrogen bond kinetics. On the other hand, the reparametrized force-matchcd PM6-fm method is shown to be able to quantitatively reproduce the static and dynamic features of liquid water, and thus can be used as a computationally efficient alternative to electronic structure-based MD simulations for liquid water that requires extended length and time scales. DFTB2-iBi predicts a slightly overstructured water with reduced fluidity, whereas AM1-W gives an amorphous ice-like structure for water at ambient conditions.","lang":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"chicago":"Wu, Xin, Hossam Elgabarty, Vahideh Alizadeh, Andres Henao Aristizabal, Frederik Zysk, Christian Plessl, Sebastian Ehlert, Jürg Hutter, and Thomas D. Kühne. “Benchmarking Semi-Empirical Quantum Chemical Methods on Liquid Water,” 2025.","ama":"Wu X, Elgabarty H, Alizadeh V, et al. Benchmarking semi-empirical quantum chemical methods on liquid water. Published online 2025.","short":"X. Wu, H. Elgabarty, V. Alizadeh, A. Henao Aristizabal, F. Zysk, C. Plessl, S. Ehlert, J. Hutter, T.D. Kühne, (2025).","bibtex":"@article{Wu_Elgabarty_Alizadeh_Henao Aristizabal_Zysk_Plessl_Ehlert_Hutter_Kühne_2025, title={Benchmarking semi-empirical quantum chemical methods on liquid water}, author={Wu, Xin and Elgabarty, Hossam and Alizadeh, Vahideh and Henao Aristizabal, Andres and Zysk, Frederik and Plessl, Christian and Ehlert, Sebastian and Hutter, Jürg and Kühne, Thomas D.}, year={2025} }","apa":"Wu, X., Elgabarty, H., Alizadeh, V., Henao Aristizabal, A., Zysk, F., Plessl, C., Ehlert, S., Hutter, J., & Kühne, T. D. (2025). Benchmarking semi-empirical quantum chemical methods on liquid water.","mla":"Wu, Xin, et al. Benchmarking Semi-Empirical Quantum Chemical Methods on Liquid Water. 2025.","ieee":"X. Wu et al., “Benchmarking semi-empirical quantum chemical methods on liquid water.” 2025."},"type":"preprint","department":[{"_id":"27"},{"_id":"2"}],"date_created":"2026-02-09T09:03:41Z"},{"volume":3,"user_id":"55907","_id":"63745","publisher":"Optica Publishing Group","status":"public","oa":"1","project":[{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"name":"TRR 142 - Project Area C","_id":"56"},{"_id":"174","name":"TRR 142 ; TP: C10: Erzeugung und Charakterisierung von Quantenlicht in nichtlinearen Systemen: Eine theoretische Analyse"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"short":"I. Barakat, M. Kalash, D. Scharwald, P. Sharapova, N. Lindlein, M. Chekhova, Optica Quantum 3 (2025).","ama":"Barakat I, Kalash M, Scharwald D, Sharapova P, Lindlein N, Chekhova M. Simultaneous measurement of multimode squeezing through multimode phase-sensitive amplification. Optica Quantum. 2025;3(1). doi:10.1364/opticaq.524682","chicago":"Barakat, Ismail, Mahmoud Kalash, Dennis Scharwald, Polina Sharapova, Norbert Lindlein, and Maria Chekhova. “Simultaneous Measurement of Multimode Squeezing through Multimode Phase-Sensitive Amplification.” Optica Quantum 3, no. 1 (2025). https://doi.org/10.1364/opticaq.524682.","bibtex":"@article{Barakat_Kalash_Scharwald_Sharapova_Lindlein_Chekhova_2025, title={Simultaneous measurement of multimode squeezing through multimode phase-sensitive amplification}, volume={3}, DOI={10.1364/opticaq.524682}, number={136}, journal={Optica Quantum}, publisher={Optica Publishing Group}, author={Barakat, Ismail and Kalash, Mahmoud and Scharwald, Dennis and Sharapova, Polina and Lindlein, Norbert and Chekhova, Maria}, year={2025} }","apa":"Barakat, I., Kalash, M., Scharwald, D., Sharapova, P., Lindlein, N., & Chekhova, M. (2025). Simultaneous measurement of multimode squeezing through multimode phase-sensitive amplification. Optica Quantum, 3(1), Article 36. https://doi.org/10.1364/opticaq.524682","mla":"Barakat, Ismail, et al. “Simultaneous Measurement of Multimode Squeezing through Multimode Phase-Sensitive Amplification.” Optica Quantum, vol. 3, no. 1, 36, Optica Publishing Group, 2025, doi:10.1364/opticaq.524682.","ieee":"I. Barakat, M. Kalash, D. Scharwald, P. Sharapova, N. Lindlein, and M. Chekhova, “Simultaneous measurement of multimode squeezing through multimode phase-sensitive amplification,” Optica Quantum, vol. 3, no. 1, Art. no. 36, 2025, doi: 10.1364/opticaq.524682."},"doi":"10.1364/opticaq.524682","language":[{"iso":"eng"}],"main_file_link":[{"open_access":"1","url":"https://opg.optica.org/opticaq/viewmedia.cfm?uri=opticaq-3-1-36&seq=0"}],"article_number":"36","intvolume":" 3","article_type":"original","date_updated":"2026-02-10T22:44:44Z","publication_status":"published","author":[{"full_name":"Barakat, Ismail","last_name":"Barakat","first_name":"Ismail"},{"first_name":"Mahmoud","last_name":"Kalash","full_name":"Kalash, Mahmoud"},{"full_name":"Scharwald, Dennis","first_name":"Dennis","last_name":"Scharwald","orcid":"0009-0007-5654-5412","id":"55907"},{"full_name":"Sharapova, Polina","last_name":"Sharapova","first_name":"Polina","id":"60286"},{"last_name":"Lindlein","first_name":"Norbert","full_name":"Lindlein, Norbert"},{"first_name":"Maria","last_name":"Chekhova","full_name":"Chekhova, Maria"}],"publication_identifier":{"issn":["2837-6714"]},"title":"Simultaneous measurement of multimode squeezing through multimode phase-sensitive amplification","year":"2025","department":[{"_id":"15"},{"_id":"569"},{"_id":"170"},{"_id":"35"},{"_id":"429"}],"type":"journal_article","date_created":"2026-01-26T15:57:13Z","abstract":[{"lang":"eng","text":"Multimode squeezed light is an increasingly popular tool in photonic quantum technologies, including sensing, imaging, and computation. Meanwhile, the existing methods of its characterization are technically complicated, which reduces the level of squeezing, and mostly deal with a single mode at a time. Here, for the first time, to the best of our knowledge, we employ optical parametric amplification to characterize multiple squeezing eigenmodes simultaneously. We retrieve the shapes and squeezing degrees of all modes at once through direct detection followed by modal decomposition. This method is tolerant to inefficient detection and does not require a local oscillator. For a spectrally and spatially multimode squeezed vacuum, we characterize eight strongest spatial modes, obtaining squeezing and anti-squeezing values of up to −5.2 ± 0.2 dB and 8.6 ± 0.3 dB, respectively, despite the 50% detection loss. This work, being the first exploration of an optical parametric amplifier’s multimode capability for squeezing detection, paves the way for the real-time detection of multimode squeezing."}],"issue":"1","publication":"Optica Quantum"},{"user_id":"76837","volume":52,"_id":"59441","publisher":"Materials Research Forum LLC","status":"public","conference":{"end_date":"2025-04-03","location":"Paderborn","start_date":"2025-04-01","name":"21st International conference on sheet metal "},"project":[{"name":"TRR 285 – B01: TRR 285 - Subproject B01","_id":"140"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 285: Methodenentwicklung zur mechanischen Fügbarkeit in wandlungsfähigen Prozessketten","_id":"130"}],"citation":{"ieee":"D. R. Devulapally and T. Tröster, “Modelling strategies for non-rotationally symmetric joints,” in Materials Research Proceedings, Paderborn, 2025, vol. 52, doi: 10.21741/9781644903551-21.","mla":"Devulapally, Deekshith Reddy, and Thomas Tröster. “Modelling Strategies for Non-Rotationally Symmetric Joints.” Materials Research Proceedings, vol. 52, Materials Research Forum LLC, 2025, doi:10.21741/9781644903551-21.","apa":"Devulapally, D. R., & Tröster, T. (2025). Modelling strategies for non-rotationally symmetric joints. Materials Research Proceedings, 52. https://doi.org/10.21741/9781644903551-21","bibtex":"@inproceedings{Devulapally_Tröster_2025, title={Modelling strategies for non-rotationally symmetric joints}, volume={52}, DOI={10.21741/9781644903551-21}, booktitle={Materials Research Proceedings}, publisher={Materials Research Forum LLC}, author={Devulapally, Deekshith Reddy and Tröster, Thomas}, year={2025} }","short":"D.R. Devulapally, T. Tröster, in: Materials Research Proceedings, Materials Research Forum LLC, 2025.","ama":"Devulapally DR, Tröster T. Modelling strategies for non-rotationally symmetric joints. In: Materials Research Proceedings. Vol 52. Materials Research Forum LLC; 2025. doi:10.21741/9781644903551-21","chicago":"Devulapally, Deekshith Reddy, and Thomas Tröster. “Modelling Strategies for Non-Rotationally Symmetric Joints.” In Materials Research Proceedings, Vol. 52. Materials Research Forum LLC, 2025. https://doi.org/10.21741/9781644903551-21."},"doi":"10.21741/9781644903551-21","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2026-02-27T10:50:10Z","intvolume":" 52","year":"2025","title":"Modelling strategies for non-rotationally symmetric joints","publication_identifier":{"issn":["2474-395X"]},"author":[{"id":"76837","full_name":"Devulapally, Deekshith Reddy","last_name":"Devulapally","first_name":"Deekshith Reddy"},{"id":"553","last_name":"Tröster","first_name":"Thomas","full_name":"Tröster, Thomas"}],"type":"conference","department":[{"_id":"149"},{"_id":"9"},{"_id":"321"}],"date_created":"2025-04-08T14:57:51Z","abstract":[{"text":"Abstract. Accurate Finite Element Modeling (FEM) of joints is essential in the design of complex mechanical systems such as automotive body-in-white (BIW) structures, as it plays a critical role in evaluating their performance. Although well-established techniques exist for modeling rotationally symmetric joints, there remains a significant gap in effectively modeling non-rotationally symmetric joints. These joints are particularly relevant in the automotive BIW, where they can better accommodate anisotropic loading conditions. In this study, strategies for modeling non-rotationally symmetric joints were explored using finite element simulations in LS-DYNA. The findings demonstrate that discrete beam elements can capture the anisotropic characteristics of such joints. Two models were tested: a single-beam model for stiffness periodicity every 90°, and a three-beam model for stiffness periodicity every 120°. Force responses, stress distribution, and sheet bending behaviors were analyzed, confirming that discrete beam elements can accurately represent direction-dependent stiffness. These results establish a foundation for developing advanced joint modeling strategies in complex mechanical systems.","lang":"eng"}],"publication":"Materials Research Proceedings"},{"doi":"10.1016/j.ces.2025.121317","language":[{"iso":"eng"}],"main_file_link":[{"open_access":"1"}],"article_number":"121317","date_updated":"2025-02-21T12:32:19Z","publication_status":"published","author":[{"first_name":"Christopher","last_name":"Dechert","full_name":"Dechert, Christopher"},{"first_name":"Eugeny Y.","last_name":"Kenig","full_name":"Kenig, Eugeny Y."}],"publication_identifier":{"issn":["0009-2509"]},"year":"2025","title":"Influence of microstructures on liquid spreading on inclined plates: A CFD based study","department":[{"_id":"831"}],"type":"journal_article","date_created":"2025-02-21T12:23:00Z","related_material":{"link":[{"relation":"confirmation","url":"https://doi.org/10.1016/j.ces.2025.121317"}]},"extern":"1","publication":"Chemical Engineering Science","user_id":"69828","publisher":"Elsevier BV","_id":"58759","status":"public","oa":"1","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"quality_controlled":"1","citation":{"short":"C. Dechert, E.Y. Kenig, Chemical Engineering Science (2025).","ama":"Dechert C, Kenig EY. Influence of microstructures on liquid spreading on inclined plates: A CFD based study. Chemical Engineering Science. Published online 2025. doi:10.1016/j.ces.2025.121317","chicago":"Dechert, Christopher, and Eugeny Y. Kenig. “Influence of Microstructures on Liquid Spreading on Inclined Plates: A CFD Based Study.” Chemical Engineering Science, 2025. https://doi.org/10.1016/j.ces.2025.121317.","bibtex":"@article{Dechert_Kenig_2025, title={Influence of microstructures on liquid spreading on inclined plates: A CFD based study}, DOI={10.1016/j.ces.2025.121317}, number={121317}, journal={Chemical Engineering Science}, publisher={Elsevier BV}, author={Dechert, Christopher and Kenig, Eugeny Y.}, year={2025} }","apa":"Dechert, C., & Kenig, E. Y. (2025). Influence of microstructures on liquid spreading on inclined plates: A CFD based study. Chemical Engineering Science, Article 121317. https://doi.org/10.1016/j.ces.2025.121317","mla":"Dechert, Christopher, and Eugeny Y. Kenig. “Influence of Microstructures on Liquid Spreading on Inclined Plates: A CFD Based Study.” Chemical Engineering Science, 121317, Elsevier BV, 2025, doi:10.1016/j.ces.2025.121317.","ieee":"C. Dechert and E. Y. Kenig, “Influence of microstructures on liquid spreading on inclined plates: A CFD based study,” Chemical Engineering Science, Art. no. 121317, 2025, doi: 10.1016/j.ces.2025.121317."}},{"date_updated":"2025-02-21T12:38:25Z","status":"public","title":"Untersuchung zur Vergleichbarkeit von verschiedenen Methoden zur Bestimmung der effektiven Phasengrenzflächen","year":"2025","conference":{"end_date":"2025-02-05","location":"Bochum","name":"Jahrestagung der Fachgruppe FLuidverfahrenstechnik","start_date":"2025-02-03"},"author":[{"id":"69828","full_name":"Dechert, Christopher","last_name":"Dechert","first_name":"Christopher"},{"id":"101499","first_name":"Julia","last_name":"Riese","orcid":"0000-0002-3053-0534","full_name":"Riese, Julia"},{"full_name":"Franke, Patrick","last_name":"Franke","first_name":"Patrick","id":"93922"}],"user_id":"69828","language":[{"iso":"eng"}],"_id":"58761","extern":"1","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"chicago":"Dechert, Christopher, Julia Riese, and Patrick Franke. “Untersuchung Zur Vergleichbarkeit von Verschiedenen Methoden Zur Bestimmung Der Effektiven Phasengrenzflächen,” 2025.","short":"C. Dechert, J. Riese, P. Franke, in: 2025.","apa":"Dechert, C., Riese, J., & Franke, P. (2025). Untersuchung zur Vergleichbarkeit von verschiedenen Methoden zur Bestimmung der effektiven Phasengrenzflächen. Jahrestagung der Fachgruppe FLuidverfahrenstechnik, Bochum.","ieee":"C. Dechert, J. Riese, and P. Franke, “Untersuchung zur Vergleichbarkeit von verschiedenen Methoden zur Bestimmung der effektiven Phasengrenzflächen,” presented at the Jahrestagung der Fachgruppe FLuidverfahrenstechnik, Bochum, 2025.","ama":"Dechert C, Riese J, Franke P. Untersuchung zur Vergleichbarkeit von verschiedenen Methoden zur Bestimmung der effektiven Phasengrenzflächen. In: ; 2025.","bibtex":"@inproceedings{Dechert_Riese_Franke_2025, title={Untersuchung zur Vergleichbarkeit von verschiedenen Methoden zur Bestimmung der effektiven Phasengrenzflächen}, author={Dechert, Christopher and Riese, Julia and Franke, Patrick}, year={2025} }","mla":"Dechert, Christopher, et al. Untersuchung Zur Vergleichbarkeit von Verschiedenen Methoden Zur Bestimmung Der Effektiven Phasengrenzflächen. 2025."},"type":"conference_abstract","department":[{"_id":"831"}],"date_created":"2025-02-21T12:36:20Z"},{"status":"public","has_accepted_license":"1","_id":"53805","publisher":"American Mathematical Society","ddc":["510"],"user_id":"85279","file_date_updated":"2025-05-02T13:20:31Z","citation":{"apa":"Offen, C. (2025). Machine learning of continuous and discrete variational ODEs with convergence guarantee and uncertainty quantification. Mathematics of Computation. https://doi.org/10.1090/mcom/4120","ieee":"C. Offen, “Machine learning of continuous and discrete variational ODEs with convergence guarantee and uncertainty quantification,” Mathematics of Computation, 2025, doi: 10.1090/mcom/4120.","short":"C. Offen, Mathematics of Computation (2025).","chicago":"Offen, Christian. “Machine Learning of Continuous and Discrete Variational ODEs with Convergence Guarantee and Uncertainty Quantification.” Mathematics of Computation, 2025. https://doi.org/10.1090/mcom/4120.","mla":"Offen, Christian. “Machine Learning of Continuous and Discrete Variational ODEs with Convergence Guarantee and Uncertainty Quantification.” Mathematics of Computation, American Mathematical Society, 2025, doi:10.1090/mcom/4120.","ama":"Offen C. Machine learning of continuous and discrete variational ODEs with convergence guarantee and uncertainty quantification. Mathematics of Computation. Published online 2025. doi:10.1090/mcom/4120","bibtex":"@article{Offen_2025, title={Machine learning of continuous and discrete variational ODEs with convergence guarantee and uncertainty quantification}, DOI={10.1090/mcom/4120}, journal={Mathematics of Computation}, publisher={American Mathematical Society}, author={Offen, Christian}, year={2025} }"},"quality_controlled":"1","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"external_id":{"arxiv":["arXiv:2404.19626"]},"oa":"1","title":"Machine learning of continuous and discrete variational ODEs with convergence guarantee and uncertainty quantification","year":"2025","author":[{"first_name":"Christian","orcid":"0000-0002-5940-8057","last_name":"Offen","full_name":"Offen, Christian","id":"85279"}],"date_updated":"2025-06-29T13:03:55Z","publication_status":"epub_ahead","article_type":"original","language":[{"iso":"eng"}],"doi":"10.1090/mcom/4120","publication":"Mathematics of Computation","abstract":[{"text":"The article introduces a method to learn dynamical systems that are governed by Euler–Lagrange equations from data. The method is based on Gaussian process regression and identifies continuous or discrete Lagrangians and is, therefore, structure preserving by design. A rigorous proof of convergence as the distance between observation data points converges to zero and lower bounds for convergence rates are provided. Next to convergence guarantees, the method allows for quantification of model uncertainty, which can provide a basis of adaptive sampling techniques. We provide efficient uncertainty quantification of any observable that is linear in the Lagrangian, including of Hamiltonian functions (energy) and symplectic structures, which is of interest in the context of system identification. The article overcomes major practical and theoretical difficulties related to the ill-posedness of the identification task of (discrete) Lagrangians through a careful design of geometric regularisation strategies and through an exploit of a relation to convex minimisation problems in reproducing kernel Hilbert spaces.","lang":"eng"}],"related_material":{"link":[{"url":"https://github.com/Christian-Offen/Lagrangian_GP","relation":"software","description":"GitHub"}]},"license":"https://creativecommons.org/licenses/by/4.0/","file":[{"relation":"main_file","date_updated":"2025-05-02T13:20:31Z","file_name":"L_Collocation_ODE_mcom-l-template.pdf","access_level":"open_access","file_size":1819189,"title":"Machine learning of continuous and discrete variational ODEs with convergence guarantee and uncertainty quantification ","file_id":"59759","content_type":"application/pdf","creator":"coffen","description":"The article introduces a method to learn dynamical systems that\nare governed by Euler–Lagrange equations from data. The method is based on\nGaussian process regression and identifies continuous or discrete Lagrangians\nand is, therefore, structure preserving by design. A rigorous proof of con-\nvergence as the distance between observation data points converges to zero\nand lower bounds for convergence rates are provided. Next to convergence\nguarantees, the method allows for quantification of model uncertainty, which\ncan provide a basis of adaptive sampling techniques. We provide efficient uncertainty quantification of any observable that is linear in the Lagrangian,\nincluding of Hamiltonian functions (energy) and symplectic structures, which\nis of interest in the context of system identification. The article overcomes\nmajor practical and theoretical difficulties related to the ill-posedness of the\nidentification task of (discrete) Lagrangians through a careful design of geometric regularisation strategies and through an exploit of a relation to convex\nminimisation problems in reproducing kernel Hilbert spaces.","date_created":"2025-05-02T13:20:31Z"}],"date_created":"2024-04-30T16:04:40Z","type":"journal_article","department":[{"_id":"636"}]},{"author":[{"full_name":"Wingenbach, Jan","last_name":"Wingenbach","first_name":"Jan","id":"69187"},{"id":"44172","last_name":"Bauch","first_name":"David","full_name":"Bauch, David"},{"id":"59416","full_name":"Ma, Xuekai","last_name":"Ma","first_name":"Xuekai"},{"id":"75963","orcid":"0000-0002-6268-5397","first_name":"Robert","last_name":"Schade","full_name":"Schade, Robert"},{"id":"16153","full_name":"Plessl, Christian","first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982"},{"id":"27271","full_name":"Schumacher, Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951","first_name":"Stefan"}],"publication_identifier":{"issn":["0010-4655"]},"year":"2025","title":"PHOENIX – Paderborn highly optimized and energy efficient solver for two-dimensional nonlinear Schrödinger equations with integrated extensions","intvolume":" 315","article_type":"original","date_updated":"2025-06-29T12:00:36Z","publication_status":"published","language":[{"iso":"eng"}],"article_number":"109689","doi":"10.1016/j.cpc.2025.109689","publication":"Computer Physics Communications","abstract":[{"lang":"eng","text":"In this work, we introduce PHOENIX, a highly optimized explicit open-source solver for two-dimensional nonlinear Schrödinger equations with extensions. The nonlinear Schrödinger equation and its extensions (Gross-Pitaevskii equation) are widely studied to model and analyze complex phenomena in fields such as optics, condensed matter physics, fluid dynamics, and plasma physics. It serves as a powerful tool for understanding nonlinear wave dynamics, soliton formation, and the interplay between nonlinearity, dispersion, and diffraction. By extending the nonlinear Schrödinger equation, various physical effects such as non-Hermiticity, spin-orbit interaction, and quantum optical aspects can be incorporated. PHOENIX is designed to accommodate a wide range of applications by a straightforward extendability without the need for user knowledge of computing architectures or performance optimization. The high performance and power efficiency of PHOENIX are demonstrated on a wide range of entry-class to high-end consumer and high-performance computing GPUs and CPUs. Compared to a more conventional MATLAB implementation, a speedup of up to three orders of magnitude and energy savings of up to 99.8% are achieved. The performance is compared to a performance model showing that PHOENIX performs close to the relevant performance bounds in many situations. The possibilities of PHOENIX are demonstrated with a range of practical examples from the realm of nonlinear (quantum) photonics in planar microresonators with active media including exciton-polariton condensates. Examples range from solutions on very large grids, the use of local optimization algorithms, to Monte Carlo ensemble evolutions with quantum noise enabling the tomography of the system's quantum state."}],"date_created":"2025-06-23T07:38:52Z","department":[{"_id":"27"}],"type":"journal_article","status":"public","_id":"60298","publisher":"Elsevier BV","volume":315,"user_id":"75963","citation":{"chicago":"Wingenbach, Jan, David Bauch, Xuekai Ma, Robert Schade, Christian Plessl, and Stefan Schumacher. “PHOENIX – Paderborn Highly Optimized and Energy Efficient Solver for Two-Dimensional Nonlinear Schrödinger Equations with Integrated Extensions.” Computer Physics Communications 315 (2025). https://doi.org/10.1016/j.cpc.2025.109689.","short":"J. Wingenbach, D. Bauch, X. Ma, R. Schade, C. Plessl, S. Schumacher, Computer Physics Communications 315 (2025).","apa":"Wingenbach, J., Bauch, D., Ma, X., Schade, R., Plessl, C., & Schumacher, S. (2025). PHOENIX – Paderborn highly optimized and energy efficient solver for two-dimensional nonlinear Schrödinger equations with integrated extensions. Computer Physics Communications, 315, Article 109689. https://doi.org/10.1016/j.cpc.2025.109689","ieee":"J. Wingenbach, D. Bauch, X. Ma, R. Schade, C. Plessl, and S. Schumacher, “PHOENIX – Paderborn highly optimized and energy efficient solver for two-dimensional nonlinear Schrödinger equations with integrated extensions,” Computer Physics Communications, vol. 315, Art. no. 109689, 2025, doi: 10.1016/j.cpc.2025.109689.","ama":"Wingenbach J, Bauch D, Ma X, Schade R, Plessl C, Schumacher S. PHOENIX – Paderborn highly optimized and energy efficient solver for two-dimensional nonlinear Schrödinger equations with integrated extensions. Computer Physics Communications. 2025;315. doi:10.1016/j.cpc.2025.109689","bibtex":"@article{Wingenbach_Bauch_Ma_Schade_Plessl_Schumacher_2025, title={PHOENIX – Paderborn highly optimized and energy efficient solver for two-dimensional nonlinear Schrödinger equations with integrated extensions}, volume={315}, DOI={10.1016/j.cpc.2025.109689}, number={109689}, journal={Computer Physics Communications}, publisher={Elsevier BV}, author={Wingenbach, Jan and Bauch, David and Ma, Xuekai and Schade, Robert and Plessl, Christian and Schumacher, Stefan}, year={2025} }","mla":"Wingenbach, Jan, et al. “PHOENIX – Paderborn Highly Optimized and Energy Efficient Solver for Two-Dimensional Nonlinear Schrödinger Equations with Integrated Extensions.” Computer Physics Communications, vol. 315, 109689, Elsevier BV, 2025, doi:10.1016/j.cpc.2025.109689."},"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"citation":{"apa":"Afsahnoudeh, R., Riese, J., & Kenig, E. Y. (2025). Thermo-Hydraulic Performance of Pillow-Plate Heat Exchangers with Streamlined Secondary Structures: A Numerical Analysis. Systems and Control Transactions, 4. https://doi.org/10.69997/sct.178665","ieee":"R. Afsahnoudeh, J. Riese, and E. Y. Kenig, “Thermo-Hydraulic Performance of Pillow-Plate Heat Exchangers with Streamlined Secondary Structures: A Numerical Analysis,” in Systems and Control Transactions, 2025, vol. 4, doi: 10.69997/sct.178665.","short":"R. Afsahnoudeh, J. Riese, E.Y. Kenig, in: Systems and Control Transactions, PSE Press, 2025.","chicago":"Afsahnoudeh, Reza, Julia Riese, and Eugeny Y. Kenig. “Thermo-Hydraulic Performance of Pillow-Plate Heat Exchangers with Streamlined Secondary Structures: A Numerical Analysis.” In Systems and Control Transactions, Vol. 4. PSE Press, 2025. https://doi.org/10.69997/sct.178665.","mla":"Afsahnoudeh, Reza, et al. “Thermo-Hydraulic Performance of Pillow-Plate Heat Exchangers with Streamlined Secondary Structures: A Numerical Analysis.” Systems and Control Transactions, vol. 4, PSE Press, 2025, doi:10.69997/sct.178665.","ama":"Afsahnoudeh R, Riese J, Kenig EY. Thermo-Hydraulic Performance of Pillow-Plate Heat Exchangers with Streamlined Secondary Structures: A Numerical Analysis. In: Systems and Control Transactions. Vol 4. PSE Press; 2025. doi:10.69997/sct.178665","bibtex":"@inproceedings{Afsahnoudeh_Riese_Kenig_2025, title={Thermo-Hydraulic Performance of Pillow-Plate Heat Exchangers with Streamlined Secondary Structures: A Numerical Analysis}, volume={4}, DOI={10.69997/sct.178665}, booktitle={Systems and Control Transactions}, publisher={PSE Press}, author={Afsahnoudeh, Reza and Riese, Julia and Kenig, Eugeny Y.}, year={2025} }"},"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"quality_controlled":"1","status":"public","_id":"60494","publisher":"PSE Press","volume":4,"user_id":"101499","publication":"Systems and Control Transactions","abstract":[{"lang":"eng","text":"Pillow-plate heat exchangers (PPHEs) represent a viable alternative to conventional shell-and-tube and plate heat exchangers. The waviness of their channels intensifies fluid mixing in the boundary layers and facilitates heat transfer. Applying secondary surface structuring can further enhance the overall thermo-hydraulic performance of PPHEs, thus increasing their competitiveness against conventional heat exchangers. In this work, streamlined secondary structures applied on the PPHE surface were studied numerically to explore their potential in enhancing near-wall fluid mixing. Computational fluid dynamics (CFD) simulations of single-phase turbulent flow in the inner PPHE channel were performed and pressure drop, heat transfer coefficients, and overall thermo-hydraulic efficiency were determined. The simulation results clearly demonstrate a favourable influence of secondary structuring on the heat transfer performance of PPHEs."}],"date_created":"2025-07-02T07:56:12Z","department":[{"_id":"831"}],"type":"conference","publication_identifier":{"issn":["2818-4734"]},"author":[{"id":"90390","last_name":"Afsahnoudeh","orcid":"https://orcid.org/0009-0001-3161-8036","first_name":"Reza","full_name":"Afsahnoudeh, Reza"},{"id":"101499","full_name":"Riese, Julia","first_name":"Julia","last_name":"Riese","orcid":"0000-0002-3053-0534"},{"last_name":"Kenig","first_name":"Eugeny Y.","full_name":"Kenig, Eugeny Y."}],"year":"2025","title":"Thermo-Hydraulic Performance of Pillow-Plate Heat Exchangers with Streamlined Secondary Structures: A Numerical Analysis","intvolume":" 4","publication_status":"published","date_updated":"2025-07-02T07:57:08Z","language":[{"iso":"eng"}],"doi":"10.69997/sct.178665"},{"doi":"10.1103/physrevb.111.104103","article_number":"104103","language":[{"iso":"eng"}],"date_updated":"2025-07-09T09:30:31Z","publication_status":"published","intvolume":" 111","year":"2025","title":"Microscopic origin of gray tracks in KTiOPO4","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"last_name":"Bocchini","orcid":"0000-0002-2134-3075","first_name":"Adriana","full_name":"Bocchini, Adriana","id":"58349"},{"id":"171","last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"}],"type":"journal_article","department":[{"_id":"15"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"170"},{"_id":"27"}],"date_created":"2025-07-09T08:58:32Z","issue":"10","publication":"Physical Review B","user_id":"16199","volume":111,"_id":"60565","publisher":"American Physical Society (APS)","status":"public","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","grant_number":"231447078","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"168","grant_number":"231447078","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"}],"citation":{"chicago":"Bocchini, Adriana, Uwe Gerstmann, and Wolf Gero Schmidt. “Microscopic Origin of Gray Tracks in <mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"><mml:Msub><mml:Mi>KTiOPO</Mml:Mi><mml:Mn>4</Mml:Mn></Mml:Msub></Mml:Math>.” Physical Review B 111, no. 10 (2025). https://doi.org/10.1103/physrevb.111.104103.","short":"A. Bocchini, U. Gerstmann, W.G. Schmidt, Physical Review B 111 (2025).","ieee":"A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Microscopic origin of gray tracks in <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>,” Physical Review B, vol. 111, no. 10, Art. no. 104103, 2025, doi: 10.1103/physrevb.111.104103.","apa":"Bocchini, A., Gerstmann, U., & Schmidt, W. G. (2025). Microscopic origin of gray tracks in <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>. Physical Review B, 111(10), Article 104103. https://doi.org/10.1103/physrevb.111.104103","bibtex":"@article{Bocchini_Gerstmann_Schmidt_2025, title={Microscopic origin of gray tracks in <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>}, volume={111}, DOI={10.1103/physrevb.111.104103}, number={10104103}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Bocchini, Adriana and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2025} }","ama":"Bocchini A, Gerstmann U, Schmidt WG. Microscopic origin of gray tracks in <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>. Physical Review B. 2025;111(10). doi:10.1103/physrevb.111.104103","mla":"Bocchini, Adriana, et al. “Microscopic Origin of Gray Tracks in <mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"><mml:Msub><mml:Mi>KTiOPO</Mml:Mi><mml:Mn>4</Mml:Mn></Mml:Msub></Mml:Math>.” Physical Review B, vol. 111, no. 10, 104103, American Physical Society (APS), 2025, doi:10.1103/physrevb.111.104103."}}]