[{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"apa":"Stachura, P., Wu, X., Plessl, C., &#38; Fang, Z. (2026). SORCERI: Streaming Overlay Acceleration for Highly Contracted Electron Repulsion Integral Computations in Quantum Chemistry. <i>Proceedings of the 2026 ACM/SIGDA International Symposium on Field Programmable Gate Arrays (FPGA ’26)</i>, 224–234. <a href=\"https://doi.org/10.1145/3748173.3779198\">https://doi.org/10.1145/3748173.3779198</a>","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 <i>Proceedings of the 2026 ACM/SIGDA International Symposium on Field Programmable Gate Arrays (FPGA ’26)</i>, 2026, pp. 224–234, doi: <a href=\"https://doi.org/10.1145/3748173.3779198\">10.1145/3748173.3779198</a>.","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.","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 <i>Proceedings of the 2026 ACM/SIGDA International Symposium on Field Programmable Gate Arrays (FPGA ’26)</i>, 224–34. New York, NY, USA: Association for Computing Machinery, 2026. <a href=\"https://doi.org/10.1145/3748173.3779198\">https://doi.org/10.1145/3748173.3779198</a>.","mla":"Stachura, Philip, et al. “SORCERI: Streaming Overlay Acceleration for Highly Contracted Electron Repulsion Integral Computations in Quantum Chemistry.” <i>Proceedings of the 2026 ACM/SIGDA International Symposium on Field Programmable Gate Arrays (FPGA ’26)</i>, Association for Computing Machinery, 2026, pp. 224–34, doi:<a href=\"https://doi.org/10.1145/3748173.3779198\">10.1145/3748173.3779198</a>.","ama":"Stachura P, Wu X, Plessl C, Fang Z. SORCERI: Streaming Overlay Acceleration for Highly Contracted Electron Repulsion Integral Computations in Quantum Chemistry. In: <i>Proceedings of the 2026 ACM/SIGDA International Symposium on Field Programmable Gate Arrays (FPGA ’26)</i>. Association for Computing Machinery; 2026:224-234. doi:<a href=\"https://doi.org/10.1145/3748173.3779198\">10.1145/3748173.3779198</a>","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={<a href=\"https://doi.org/10.1145/3748173.3779198\">10.1145/3748173.3779198</a>}, 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} }"},"place":"New York, NY, USA","status":"public","user_id":"77439","_id":"63890","publisher":"Association for Computing Machinery","page":"224-234","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)","department":[{"_id":"27"},{"_id":"518"}],"keyword":["electron repulsion integrals","quantum chemistry","atomistic simulation","overlay architecture","fpga acceleration"],"type":"conference","date_created":"2026-02-06T06:43:22Z","date_updated":"2026-02-09T09:16:32Z","publication_status":"published","author":[{"first_name":"Philip","last_name":"Stachura","full_name":"Stachura, Philip"},{"id":"77439","last_name":"Wu","first_name":"Xin","full_name":"Wu, Xin"},{"id":"16153","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","first_name":"Christian","last_name":"Plessl"},{"full_name":"Fang, Zhenman","last_name":"Fang","first_name":"Zhenman"}],"publication_identifier":{"isbn":["9798400720796"]},"title":"SORCERI: Streaming Overlay Acceleration for Highly Contracted Electron Repulsion Integral Computations in Quantum Chemistry","year":"2026","doi":"10.1145/3748173.3779198","language":[{"iso":"eng"}],"main_file_link":[{"url":"https://dl.acm.org/doi/10.1145/3748173.3779198"}]},{"publication":"2025 International Conference on Field Programmable Technology (ICFPT)","citation":{"mla":"Tareen, Abdul Rehman, et al. “Fast Multi-Tau Correlators on FPGA with Context Switching From and to High- Bandwidth Memory.” <i>2025 International Conference on Field Programmable Technology (ICFPT)</i>, IEEE, 2026, doi:<a href=\"https://doi.org/10.1109/icfpt67023.2025.00027\">10.1109/icfpt67023.2025.00027</a>.","apa":"Tareen, A. R., Plessl, C., &#38; Kenter, T. (2026). Fast Multi-Tau Correlators on FPGA with Context Switching From and to High- Bandwidth Memory. <i>2025 International Conference on Field Programmable Technology (ICFPT)</i>. <a href=\"https://doi.org/10.1109/icfpt67023.2025.00027\">https://doi.org/10.1109/icfpt67023.2025.00027</a>","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: <a href=\"https://doi.org/10.1109/icfpt67023.2025.00027\">10.1109/icfpt67023.2025.00027</a>.","ama":"Tareen AR, Plessl C, Kenter T. Fast Multi-Tau Correlators on FPGA with Context Switching From and to High- Bandwidth Memory. In: <i>2025 International Conference on Field Programmable Technology (ICFPT)</i>. IEEE; 2026. doi:<a href=\"https://doi.org/10.1109/icfpt67023.2025.00027\">10.1109/icfpt67023.2025.00027</a>","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 <i>2025 International Conference on Field Programmable Technology (ICFPT)</i>. IEEE, 2026. <a href=\"https://doi.org/10.1109/icfpt67023.2025.00027\">https://doi.org/10.1109/icfpt67023.2025.00027</a>.","bibtex":"@inproceedings{Tareen_Plessl_Kenter_2026, title={Fast Multi-Tau Correlators on FPGA with Context Switching From and to High- Bandwidth Memory}, DOI={<a href=\"https://doi.org/10.1109/icfpt67023.2025.00027\">10.1109/icfpt67023.2025.00027</a>}, booktitle={2025 International Conference on Field Programmable Technology (ICFPT)}, publisher={IEEE}, author={Tareen, Abdul Rehman and Plessl, Christian and Kenter, Tobias}, year={2026} }"},"abstract":[{"lang":"eng","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."}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2026-03-24T09:02:22Z","type":"conference","department":[{"_id":"27"},{"_id":"518"}],"status":"public","year":"2026","title":"Fast Multi-Tau Correlators on FPGA with Context Switching From and to High- Bandwidth Memory","author":[{"last_name":"Tareen","first_name":"Abdul Rehman","full_name":"Tareen, Abdul Rehman","id":"76938"},{"id":"16153","full_name":"Plessl, Christian","last_name":"Plessl","first_name":"Christian","orcid":"0000-0001-5728-9982"},{"id":"3145","full_name":"Kenter, Tobias","last_name":"Kenter","first_name":"Tobias"}],"publication_status":"published","date_updated":"2026-03-24T09:04:31Z","_id":"65101","language":[{"iso":"eng"}],"publisher":"IEEE","user_id":"3145","doi":"10.1109/icfpt67023.2025.00027"},{"user_id":"50519","_id":"65267","language":[{"iso":"eng"}],"date_updated":"2026-04-01T06:56:44Z","conference":{"end_date":"2026-03-11","location":"Luzern, Schweiz","name":"Annual Meeting of the DECHEMA/VDI Specialist Groups Fluid Separations and Heat & Mass Transfer","start_date":"2026-03-09"},"author":[{"id":"50519","full_name":"Hollenhorst, Viola","last_name":"Hollenhorst","first_name":"Viola"},{"full_name":"Riese, Julia","last_name":"Riese","orcid":"0000-0002-3053-0534","first_name":"Julia","id":"101499"},{"full_name":"Kenig, Eugeny Y.","first_name":"Eugeny Y.","last_name":"Kenig","id":"665"}],"title":"Investigation of Surface Roughness Effects on Flow Patterns and Thermal Performance in Additively Manufactured Channels","year":"2026","status":"public","department":[{"_id":"9"},{"_id":"831"}],"type":"conference_abstract","date_created":"2026-04-01T06:44:05Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"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 &#38; Mass Transfer, Luzern, Schweiz, 2026.","apa":"Hollenhorst, V., Riese, J., &#38; Kenig, E. Y. (2026). <i>Investigation of Surface Roughness Effects on Flow Patterns and Thermal Performance in Additively Manufactured Channels</i>. Annual Meeting of the DECHEMA/VDI Specialist Groups Fluid Separations and Heat &#38; 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.","mla":"Hollenhorst, Viola, et al. <i>Investigation of Surface Roughness Effects on Flow Patterns and Thermal Performance in Additively Manufactured Channels</i>. 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."}},{"citation":{"ieee":"D. R. Devulapally and T. Tröster, “Improving the load-bearing capacity of clinched joints through cavity filling with structural epoxy adhesive.,” <i>Discover Mechanical Engineering</i>, vol. 5, 2026, doi: <a href=\"https://doi.org/10.1007/s44245-026-00223-w\">https://doi.org/10.1007/s44245-026-00223-w</a>.","apa":"Devulapally, D. R., &#38; Tröster, T. (2026). Improving the load-bearing capacity of clinched joints through cavity filling with structural epoxy adhesive. <i>Discover Mechanical Engineering</i>, <i>5</i>. <a href=\"https://doi.org/10.1007/s44245-026-00223-w\">https://doi.org/10.1007/s44245-026-00223-w</a>","mla":"Devulapally, Deekshith Reddy, and Thomas Tröster. “Improving the Load-Bearing Capacity of Clinched Joints through Cavity Filling with Structural Epoxy Adhesive.” <i>Discover Mechanical Engineering</i>, vol. 5, Springer Nature, 2026, doi:<a href=\"https://doi.org/10.1007/s44245-026-00223-w\">https://doi.org/10.1007/s44245-026-00223-w</a>.","bibtex":"@article{Devulapally_Tröster_2026, title={Improving the load-bearing capacity of clinched joints through cavity filling with structural epoxy adhesive.}, volume={5}, DOI={<a href=\"https://doi.org/10.1007/s44245-026-00223-w\">https://doi.org/10.1007/s44245-026-00223-w</a>}, journal={Discover Mechanical Engineering}, publisher={Springer Nature}, author={Devulapally, Deekshith Reddy and Tröster, Thomas}, year={2026} }","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. <i>Discover Mechanical Engineering</i>. 2026;5. doi:<a href=\"https://doi.org/10.1007/s44245-026-00223-w\">https://doi.org/10.1007/s44245-026-00223-w</a>","chicago":"Devulapally, Deekshith Reddy, and Thomas Tröster. “Improving the Load-Bearing Capacity of Clinched Joints through Cavity Filling with Structural Epoxy Adhesive.” <i>Discover Mechanical Engineering</i> 5 (2026). <a href=\"https://doi.org/10.1007/s44245-026-00223-w\">https://doi.org/10.1007/s44245-026-00223-w</a>."},"publication":"Discover Mechanical Engineering","project":[{"name":"TRR 285 - Subproject B01","_id":"140"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 285:  Methodenentwicklung zur mechanischen Fügbarkeit in wandlungsfähigen Prozessketten","_id":"130"}],"date_created":"2026-04-14T13:05:24Z","department":[{"_id":"149"}],"type":"journal_article","author":[{"id":"76837","full_name":"Devulapally, Deekshith Reddy","last_name":"Devulapally","first_name":"Deekshith Reddy"},{"id":"553","full_name":"Tröster, Thomas","last_name":"Tröster","first_name":"Thomas"}],"title":"Improving the load-bearing capacity of clinched joints through cavity filling with structural epoxy adhesive.","status":"public","year":"2026","article_type":"original","intvolume":"         5","publication_status":"published","date_updated":"2026-04-14T13:07:17Z","publisher":"Springer Nature","_id":"65435","language":[{"iso":"eng"}],"volume":5,"user_id":"76837","doi":"https://doi.org/10.1007/s44245-026-00223-w"},{"type":"journal_article","department":[{"_id":"78"}],"date_created":"2025-09-08T14:10:39Z","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":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"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.” <i>ACM Transactions on Reconfigurable Technology and Systems</i>, doi:<a href=\"https://doi.org/10.1145/3807510\">10.1145/3807510</a>.","ama":"Umuroglu Y, Berganski C, Jentzsch F, et al. SIRA: Scaled-Integer Range Analysis for Optimizing FPGA Dataflow Neural Network Accelerators. <i>ACM Transactions on Reconfigurable Technology and Systems</i>. doi:<a href=\"https://doi.org/10.1145/3807510\">10.1145/3807510</a>","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={<a href=\"https://doi.org/10.1145/3807510\">10.1145/3807510</a>}, 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., &#38; Blott, M. (n.d.). SIRA: Scaled-Integer Range Analysis for Optimizing FPGA Dataflow Neural Network Accelerators. <i>ACM Transactions on Reconfigurable Technology and Systems</i>. <a href=\"https://doi.org/10.1145/3807510\">https://doi.org/10.1145/3807510</a>","ieee":"Y. Umuroglu <i>et al.</i>, “SIRA: Scaled-Integer Range Analysis for Optimizing FPGA Dataflow Neural Network Accelerators,” <i>ACM Transactions on Reconfigurable Technology and Systems</i>, doi: <a href=\"https://doi.org/10.1145/3807510\">10.1145/3807510</a>.","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.” <i>ACM Transactions on Reconfigurable Technology and Systems</i>, n.d. <a href=\"https://doi.org/10.1145/3807510\">https://doi.org/10.1145/3807510</a>.","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.)."},"user_id":"55631","doi":"10.1145/3807510","_id":"61152","language":[{"iso":"eng"}],"publication_status":"submitted","date_updated":"2026-04-27T14:13:50Z","title":"SIRA: Scaled-Integer Range Analysis for Optimizing FPGA Dataflow Neural Network Accelerators","status":"public","year":"2026","publication_identifier":{"issn":["1936-7406"]},"author":[{"last_name":"Umuroglu","first_name":"Yaman","full_name":"Umuroglu, Yaman"},{"id":"98854","full_name":"Berganski, Christoph","last_name":"Berganski","first_name":"Christoph"},{"id":"55631","first_name":"Felix","last_name":"Jentzsch","orcid":"0000-0003-4987-5708","full_name":"Jentzsch, Felix"},{"full_name":"Danilowicz, Michal","last_name":"Danilowicz","first_name":"Michal"},{"first_name":"Tomasz","last_name":"Kryjak","full_name":"Kryjak, Tomasz"},{"first_name":"Charalampos","last_name":"Bezaitis","full_name":"Bezaitis, Charalampos"},{"full_name":"Sjalander, Magnus","last_name":"Sjalander","first_name":"Magnus"},{"full_name":"Colbert, Ian","first_name":"Ian","last_name":"Colbert"},{"last_name":"Preusser","first_name":"Thomas","full_name":"Preusser, Thomas"},{"last_name":"Petri-Koenig","first_name":"Jakoba","full_name":"Petri-Koenig, Jakoba"},{"full_name":"Blott, Michaela","last_name":"Blott","first_name":"Michaela"}]},{"_id":"65501","publisher":"IEEE","language":[{"iso":"eng"}],"user_id":"55631","doi":"10.1109/icfpt67023.2025.00032","author":[{"full_name":"Stasytis, Lukas","last_name":"Stasytis","first_name":"Lukas"},{"id":"55631","full_name":"Jentzsch, Felix","orcid":"0000-0003-4987-5708","last_name":"Jentzsch","first_name":"Felix"},{"last_name":"Preusser","first_name":"Thomas","full_name":"Preusser, Thomas"},{"last_name":"Umuroglu","first_name":"Yaman","full_name":"Umuroglu, Yaman"},{"last_name":"Petri-Koenig","first_name":"Jakoba","full_name":"Petri-Koenig, Jakoba"},{"first_name":"Zsolt","last_name":"István","full_name":"István, Zsolt"}],"status":"public","title":"Heuristic &amp; Expert-Guided Buffer Sizing for Neural Network Inference Applications on FPGAs","year":"2026","publication_status":"published","date_updated":"2026-04-27T14:25:51Z","date_created":"2026-04-27T14:24:25Z","department":[{"_id":"78"}],"type":"conference","citation":{"ieee":"L. Stasytis, F. Jentzsch, T. Preusser, Y. Umuroglu, J. Petri-Koenig, and Z. István, “Heuristic &#38;amp; Expert-Guided Buffer Sizing for Neural Network Inference Applications on FPGAs,” 2026, doi: <a href=\"https://doi.org/10.1109/icfpt67023.2025.00032\">10.1109/icfpt67023.2025.00032</a>.","apa":"Stasytis, L., Jentzsch, F., Preusser, T., Umuroglu, Y., Petri-Koenig, J., &#38; István, Z. (2026). Heuristic &#38;amp; Expert-Guided Buffer Sizing for Neural Network Inference Applications on FPGAs. <i>2025 International Conference on Field Programmable Technology (ICFPT)</i>. <a href=\"https://doi.org/10.1109/icfpt67023.2025.00032\">https://doi.org/10.1109/icfpt67023.2025.00032</a>","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 &#38;amp; Expert-Guided Buffer Sizing for Neural Network Inference Applications on FPGAs.” In <i>2025 International Conference on Field Programmable Technology (ICFPT)</i>. IEEE, 2026. <a href=\"https://doi.org/10.1109/icfpt67023.2025.00032\">https://doi.org/10.1109/icfpt67023.2025.00032</a>.","mla":"Stasytis, Lukas, et al. “Heuristic &#38;amp; Expert-Guided Buffer Sizing for Neural Network Inference Applications on FPGAs.” <i>2025 International Conference on Field Programmable Technology (ICFPT)</i>, IEEE, 2026, doi:<a href=\"https://doi.org/10.1109/icfpt67023.2025.00032\">10.1109/icfpt67023.2025.00032</a>.","bibtex":"@inproceedings{Stasytis_Jentzsch_Preusser_Umuroglu_Petri-Koenig_István_2026, title={Heuristic &#38;amp; Expert-Guided Buffer Sizing for Neural Network Inference Applications on FPGAs}, DOI={<a href=\"https://doi.org/10.1109/icfpt67023.2025.00032\">10.1109/icfpt67023.2025.00032</a>}, 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 &#38;amp; Expert-Guided Buffer Sizing for Neural Network Inference Applications on FPGAs. In: <i>2025 International Conference on Field Programmable Technology (ICFPT)</i>. IEEE; 2026. doi:<a href=\"https://doi.org/10.1109/icfpt67023.2025.00032\">10.1109/icfpt67023.2025.00032</a>"},"publication":"2025 International Conference on Field Programmable Technology (ICFPT)","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"doi":"10.1109/icfpt67023.2025.00044","user_id":"55631","language":[{"iso":"eng"}],"_id":"65500","publisher":"IEEE","date_updated":"2026-04-27T14:26:01Z","publication_status":"published","status":"public","year":"2026","title":"Empirical QoR Estimation Flow for Fast Design Space Exploration of DNN Dataflow Accelerators","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"}],"type":"conference","department":[{"_id":"78"}],"date_created":"2026-04-27T14:22:50Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication":"2025 International Conference on Field Programmable Technology (ICFPT)","citation":{"ama":"Jentzsch F, Platzner M. Empirical QoR Estimation Flow for Fast Design Space Exploration of DNN Dataflow Accelerators. In: <i>2025 International Conference on Field Programmable Technology (ICFPT)</i>. IEEE; 2026. doi:<a href=\"https://doi.org/10.1109/icfpt67023.2025.00044\">10.1109/icfpt67023.2025.00044</a>","bibtex":"@inproceedings{Jentzsch_Platzner_2026, title={Empirical QoR Estimation Flow for Fast Design Space Exploration of DNN Dataflow Accelerators}, DOI={<a href=\"https://doi.org/10.1109/icfpt67023.2025.00044\">10.1109/icfpt67023.2025.00044</a>}, booktitle={2025 International Conference on Field Programmable Technology (ICFPT)}, publisher={IEEE}, author={Jentzsch, Felix and Platzner, Marco}, year={2026} }","mla":"Jentzsch, Felix, and Marco Platzner. “Empirical QoR Estimation Flow for Fast Design Space Exploration of DNN Dataflow Accelerators.” <i>2025 International Conference on Field Programmable Technology (ICFPT)</i>, IEEE, 2026, doi:<a href=\"https://doi.org/10.1109/icfpt67023.2025.00044\">10.1109/icfpt67023.2025.00044</a>.","chicago":"Jentzsch, Felix, and Marco Platzner. “Empirical QoR Estimation Flow for Fast Design Space Exploration of DNN Dataflow Accelerators.” In <i>2025 International Conference on Field Programmable Technology (ICFPT)</i>. IEEE, 2026. <a href=\"https://doi.org/10.1109/icfpt67023.2025.00044\">https://doi.org/10.1109/icfpt67023.2025.00044</a>.","short":"F. Jentzsch, M. Platzner, in: 2025 International Conference on Field Programmable Technology (ICFPT), IEEE, 2026.","apa":"Jentzsch, F., &#38; Platzner, M. (2026). Empirical QoR Estimation Flow for Fast Design Space Exploration of DNN Dataflow Accelerators. <i>2025 International Conference on Field Programmable Technology (ICFPT)</i>. <a href=\"https://doi.org/10.1109/icfpt67023.2025.00044\">https://doi.org/10.1109/icfpt67023.2025.00044</a>","ieee":"F. Jentzsch and M. Platzner, “Empirical QoR Estimation Flow for Fast Design Space Exploration of DNN Dataflow Accelerators,” 2026, doi: <a href=\"https://doi.org/10.1109/icfpt67023.2025.00044\">10.1109/icfpt67023.2025.00044</a>."}},{"status":"public","user_id":"76837","volume":1185,"page":"161-169","publisher":"Trans Tech Publications, Ltd.","_id":"65483","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":{"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 <i>Materials Science Forum</i>, 2026, vol. 1185, pp. 161–169, doi: <a href=\"https://doi.org/10.4028/p-0tiihi\">10.4028/p-0tiihi</a>.","apa":"Devulapally, D. R., &#38; Tröster, T. (2026). A Numerical Study on the Mutual Influence of Joint Orientation and Component Geometry in Non-Rotationally Symmetric Clinched Joints. <i>Materials Science Forum</i>, <i>1185</i>, 161–169. <a href=\"https://doi.org/10.4028/p-0tiihi\">https://doi.org/10.4028/p-0tiihi</a>","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 <i>Materials Science Forum</i>, 1185:161–69. Trans Tech Publications, Ltd., 2026. <a href=\"https://doi.org/10.4028/p-0tiihi\">https://doi.org/10.4028/p-0tiihi</a>.","short":"D.R. Devulapally, T. Tröster, in: Materials Science Forum, Trans Tech Publications, Ltd., 2026, pp. 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.” <i>Materials Science Forum</i>, vol. 1185, Trans Tech Publications, Ltd., 2026, pp. 161–69, doi:<a href=\"https://doi.org/10.4028/p-0tiihi\">10.4028/p-0tiihi</a>.","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={<a href=\"https://doi.org/10.4028/p-0tiihi\">10.4028/p-0tiihi</a>}, booktitle={Materials Science Forum}, publisher={Trans Tech Publications, Ltd.}, author={Devulapally, Deekshith Reddy and Tröster, Thomas}, year={2026}, pages={161–169} }","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: <i>Materials Science Forum</i>. Vol 1185. Trans Tech Publications, Ltd.; 2026:161-169. doi:<a href=\"https://doi.org/10.4028/p-0tiihi\">10.4028/p-0tiihi</a>"},"date_updated":"2026-05-12T14:06:08Z","publication_status":"published","intvolume":"      1185","title":"A Numerical Study on the Mutual Influence of Joint Orientation and Component Geometry in Non-Rotationally Symmetric Clinched Joints","year":"2026","author":[{"full_name":"Devulapally, Deekshith Reddy","last_name":"Devulapally","first_name":"Deekshith Reddy"},{"first_name":"Thomas","last_name":"Tröster","full_name":"Tröster, Thomas"}],"publication_identifier":{"issn":["1662-9752"]},"doi":"10.4028/p-0tiihi","language":[{"iso":"eng"}],"abstract":[{"text":"<jats:p>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.</jats:p>","lang":"eng"}],"publication":"Materials Science Forum","type":"conference","department":[{"_id":"149"},{"_id":"321"},{"_id":"9"}],"date_created":"2026-04-22T08:19:27Z"},{"user_id":"79268","publisher":"IEEE","_id":"65606","status":"public","conference":{"name":" 2026 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP) ","location":"Barcelona"},"oa":"1","external_id":{"arxiv":["https://arxiv.org/abs/2601.16077"]},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"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: <a href=\"https://doi.org/10.1109/icassp55912.2026.11463540\">10.1109/icassp55912.2026.11463540</a>.","apa":"Meise, A. T., Cord-Landwehr, T., Boeddeker, C., Delcroix, M., Nakatani, T., &#38; Haeb-Umbach, R. (2026). Loose Coupling of Spectral and Spatial Models for Multi-Channel Diarization and Enhancement of Meetings in Dynamic Environments. <i>ICASSP 2026 - 2026 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP)</i>.  2026 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP) , Barcelona. <a href=\"https://doi.org/10.1109/icassp55912.2026.11463540\">https://doi.org/10.1109/icassp55912.2026.11463540</a>","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 <i>ICASSP 2026 - 2026 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP)</i>. IEEE, 2026. <a href=\"https://doi.org/10.1109/icassp55912.2026.11463540\">https://doi.org/10.1109/icassp55912.2026.11463540</a>.","mla":"Meise, Adrian Tobias, et al. “Loose Coupling of Spectral and Spatial Models for Multi-Channel Diarization and Enhancement of Meetings in Dynamic Environments.” <i>ICASSP 2026 - 2026 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP)</i>, IEEE, 2026, doi:<a href=\"https://doi.org/10.1109/icassp55912.2026.11463540\">10.1109/icassp55912.2026.11463540</a>.","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={<a href=\"https://doi.org/10.1109/icassp55912.2026.11463540\">10.1109/icassp55912.2026.11463540</a>}, 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: <i>ICASSP 2026 - 2026 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP)</i>. IEEE; 2026. doi:<a href=\"https://doi.org/10.1109/icassp55912.2026.11463540\">10.1109/icassp55912.2026.11463540</a>"},"doi":"10.1109/icassp55912.2026.11463540","main_file_link":[{"url":"https://arxiv.org/pdf/2601.16077","open_access":"1"}],"language":[{"iso":"eng"}],"date_updated":"2026-05-15T08:17:25Z","year":"2026","title":"Loose Coupling of Spectral and Spatial Models for Multi-Channel Diarization and Enhancement of Meetings in Dynamic Environments","author":[{"id":"79268","last_name":"Meise","first_name":"Adrian Tobias","full_name":"Meise, Adrian Tobias"},{"last_name":"Cord-Landwehr","first_name":"Tobias","full_name":"Cord-Landwehr, Tobias","id":"44393"},{"full_name":"Boeddeker, Christoph","last_name":"Boeddeker","first_name":"Christoph","id":"40767"},{"full_name":"Delcroix, Marc","last_name":"Delcroix","first_name":"Marc"},{"last_name":"Nakatani","first_name":"Tomohiro","full_name":"Nakatani, Tomohiro"},{"full_name":"Haeb-Umbach, Reinhold","last_name":"Haeb-Umbach","first_name":"Reinhold","id":"242"}],"type":"conference","keyword":["mixture models","meeting processing","diarization","source separation"],"department":[{"_id":"54"},{"_id":"1063"}],"date_created":"2026-05-11T14:20:48Z","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."}],"publication":"ICASSP 2026 - 2026 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP)"},{"publication":"The Journal of Physical Chemistry B","issue":"4","department":[{"_id":"27"}],"type":"journal_article","date_created":"2026-05-16T14:03:25Z","intvolume":"       130","date_updated":"2026-05-16T14:04:23Z","publication_status":"published","publication_identifier":{"issn":["1520-6106","1520-5207"]},"author":[{"full_name":"Iannuzzi, Marcella","last_name":"Iannuzzi","first_name":"Marcella"},{"last_name":"Wilhelm","first_name":"Jan","full_name":"Wilhelm, Jan"},{"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","first_name":"Dorothea","last_name":"Golze"},{"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"},{"full_name":"Gökmen, Beliz Sertcan","first_name":"Beliz Sertcan","last_name":"Gökmen"},{"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.","first_name":"Rustam Z.","last_name":"Khaliullin"},{"last_name":"Kozhevnikov","first_name":"Anton","full_name":"Kozhevnikov, Anton"},{"full_name":"Taillefumier, Mathieu","first_name":"Mathieu","last_name":"Taillefumier"},{"full_name":"Meli, Rocco","last_name":"Meli","first_name":"Rocco"},{"full_name":"Rybkin, Vladimir V.","last_name":"Rybkin","first_name":"Vladimir V."},{"id":"100167","full_name":"Brehm, Martin","first_name":"Martin","last_name":"Brehm"},{"first_name":"Robert","last_name":"Schade","orcid":"0000-0002-6268-5397","full_name":"Schade, Robert","id":"75963"},{"last_name":"Schütt","first_name":"Ole","full_name":"Schütt, Ole"},{"first_name":"Johann V.","last_name":"Pototschnig","full_name":"Pototschnig, Johann V."},{"full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","first_name":"Hossein"},{"last_name":"Knüpfer","first_name":"Andreas","full_name":"Knüpfer, Andreas"},{"full_name":"Marx, Dominik","first_name":"Dominik","last_name":"Marx"},{"full_name":"Krack, Matthias","first_name":"Matthias","last_name":"Krack"},{"full_name":"Hutter, Jürg","last_name":"Hutter","first_name":"Jürg"},{"full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":"Thomas D."}],"title":"The CP2K Program Package Made Simple","year":"2026","doi":"10.1021/acs.jpcb.5c05851","language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"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={<a href=\"https://doi.org/10.1021/acs.jpcb.5c05851\">10.1021/acs.jpcb.5c05851</a>}, 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} }","ama":"Iannuzzi M, Wilhelm J, Stein F, et al. The CP2K Program Package Made Simple. <i>The Journal of Physical Chemistry B</i>. 2026;130(4):1237-1310. doi:<a href=\"https://doi.org/10.1021/acs.jpcb.5c05851\">10.1021/acs.jpcb.5c05851</a>","mla":"Iannuzzi, Marcella, et al. “The CP2K Program Package Made Simple.” <i>The Journal of Physical Chemistry B</i>, vol. 130, no. 4, American Chemical Society (ACS), 2026, pp. 1237–310, doi:<a href=\"https://doi.org/10.1021/acs.jpcb.5c05851\">10.1021/acs.jpcb.5c05851</a>.","chicago":"Iannuzzi, Marcella, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam Elgabarty, Dorothea Golze, Anna-Sophia Hehn, et al. “The CP2K Program Package Made Simple.” <i>The Journal of Physical Chemistry B</i> 130, no. 4 (2026): 1237–1310. <a href=\"https://doi.org/10.1021/acs.jpcb.5c05851\">https://doi.org/10.1021/acs.jpcb.5c05851</a>.","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.","ieee":"M. Iannuzzi <i>et al.</i>, “The CP2K Program Package Made Simple,” <i>The Journal of Physical Chemistry B</i>, vol. 130, no. 4, pp. 1237–1310, 2026, doi: <a href=\"https://doi.org/10.1021/acs.jpcb.5c05851\">10.1021/acs.jpcb.5c05851</a>.","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. <i>The Journal of Physical Chemistry B</i>, <i>130</i>(4), 1237–1310. <a href=\"https://doi.org/10.1021/acs.jpcb.5c05851\">https://doi.org/10.1021/acs.jpcb.5c05851</a>"},"status":"public","volume":130,"user_id":"75963","publisher":"American Chemical Society (ACS)","_id":"65629","page":"1237-1310"},{"abstract":[{"lang":"eng","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."}],"issue":"1","publication":"APL Photonics","type":"journal_article","department":[{"_id":"15"},{"_id":"569"},{"_id":"170"},{"_id":"35"},{"_id":"429"}],"date_created":"2026-01-26T15:48:54Z","date_updated":"2026-02-01T13:19:20Z","publication_status":"published","intvolume":"        10","article_type":"original","title":"Schmidt modes carrying orbital angular momentum generated by cascaded systems pumped with Laguerre–Gaussian beams","year":"2025","publication_identifier":{"issn":["2378-0967"]},"author":[{"id":"55907","orcid":"0009-0007-5654-5412","last_name":"Scharwald","first_name":"Dennis","full_name":"Scharwald, Dennis"},{"first_name":"Lucas","last_name":"Gehse","full_name":"Gehse, Lucas"},{"id":"60286","first_name":"Polina","last_name":"Sharapova","full_name":"Sharapova, Polina"}],"doi":"10.1063/5.0229802","main_file_link":[{"url":"https://pubs.aip.org/aip/app/article-pdf/doi/10.1063/5.0229802/20352749/016112_1_5.0229802.pdf","open_access":"1"}],"article_number":"016112","language":[{"iso":"eng"}],"project":[{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"_id":"56","name":"TRR 142 - Project Area C"},{"name":"TRR 142 ; TP: C10: Erzeugung und Charakterisierung von Quantenlicht in nichtlinearen Systemen: Eine theoretische Analyse","_id":"174"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"mla":"Scharwald, Dennis, et al. “Schmidt Modes Carrying Orbital Angular Momentum Generated by Cascaded Systems Pumped with Laguerre–Gaussian Beams.” <i>APL Photonics</i>, vol. 10, no. 1, 016112, AIP Publishing, 2025, doi:<a href=\"https://doi.org/10.1063/5.0229802\">10.1063/5.0229802</a>.","ama":"Scharwald D, Gehse L, Sharapova P. Schmidt modes carrying orbital angular momentum generated by cascaded systems pumped with Laguerre–Gaussian beams. <i>APL Photonics</i>. 2025;10(1). doi:<a href=\"https://doi.org/10.1063/5.0229802\">10.1063/5.0229802</a>","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={<a href=\"https://doi.org/10.1063/5.0229802\">10.1063/5.0229802</a>}, number={1016112}, journal={APL Photonics}, publisher={AIP Publishing}, author={Scharwald, Dennis and Gehse, Lucas and Sharapova, Polina}, year={2025} }","apa":"Scharwald, D., Gehse, L., &#38; Sharapova, P. (2025). Schmidt modes carrying orbital angular momentum generated by cascaded systems pumped with Laguerre–Gaussian beams. <i>APL Photonics</i>, <i>10</i>(1), Article 016112. <a href=\"https://doi.org/10.1063/5.0229802\">https://doi.org/10.1063/5.0229802</a>","ieee":"D. Scharwald, L. Gehse, and P. Sharapova, “Schmidt modes carrying orbital angular momentum generated by cascaded systems pumped with Laguerre–Gaussian beams,” <i>APL Photonics</i>, vol. 10, no. 1, Art. no. 016112, 2025, doi: <a href=\"https://doi.org/10.1063/5.0229802\">10.1063/5.0229802</a>.","chicago":"Scharwald, Dennis, Lucas Gehse, and Polina Sharapova. “Schmidt Modes Carrying Orbital Angular Momentum Generated by Cascaded Systems Pumped with Laguerre–Gaussian Beams.” <i>APL Photonics</i> 10, no. 1 (2025). <a href=\"https://doi.org/10.1063/5.0229802\">https://doi.org/10.1063/5.0229802</a>.","short":"D. Scharwald, L. Gehse, P. Sharapova, APL Photonics 10 (2025)."},"oa":"1","status":"public","user_id":"55907","volume":10,"publisher":"AIP Publishing","_id":"63744"},{"title":"Benchmarking semi-empirical quantum chemical methods on liquid water","status":"public","year":"2025","author":[{"id":"77439","full_name":"Wu, Xin","first_name":"Xin","last_name":"Wu"},{"id":"60250","full_name":"Elgabarty, Hossam","orcid":"0000-0002-4945-1481","last_name":"Elgabarty","first_name":"Hossam"},{"last_name":"Alizadeh","first_name":"Vahideh","full_name":"Alizadeh, Vahideh"},{"id":"67235","first_name":"Andres","last_name":"Henao Aristizabal","full_name":"Henao Aristizabal, Andres"},{"full_name":"Zysk, Frederik","first_name":"Frederik","last_name":"Zysk","id":"14757"},{"id":"16153","full_name":"Plessl, Christian","first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982"},{"full_name":"Ehlert, Sebastian","first_name":"Sebastian","last_name":"Ehlert"},{"first_name":"Jürg","last_name":"Hutter","full_name":"Hutter, Jürg"},{"id":"49079","full_name":"Kühne, Thomas D.","first_name":"Thomas D.","last_name":"Kühne"}],"date_updated":"2026-02-09T09:17:07Z","main_file_link":[{"url":"https://arxiv.org/abs/2503.11867"}],"language":[{"iso":"eng"}],"_id":"64071","user_id":"77439","citation":{"apa":"Wu, X., Elgabarty, H., Alizadeh, V., Henao Aristizabal, A., Zysk, F., Plessl, C., Ehlert, S., Hutter, J., &#38; Kühne, T. D. (2025). <i>Benchmarking semi-empirical quantum chemical methods on liquid water</i>.","mla":"Wu, Xin, et al. <i>Benchmarking Semi-Empirical Quantum Chemical Methods on Liquid Water</i>. 2025.","ieee":"X. Wu <i>et al.</i>, “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).","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.","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} }"},"abstract":[{"lang":"eng","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."}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2026-02-09T09:03:41Z","type":"preprint","department":[{"_id":"27"},{"_id":"2"}]},{"publication":"Optica Quantum","issue":"1","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."}],"date_created":"2026-01-26T15:57:13Z","department":[{"_id":"15"},{"_id":"569"},{"_id":"170"},{"_id":"35"},{"_id":"429"}],"type":"journal_article","author":[{"full_name":"Barakat, Ismail","last_name":"Barakat","first_name":"Ismail"},{"first_name":"Mahmoud","last_name":"Kalash","full_name":"Kalash, Mahmoud"},{"id":"55907","first_name":"Dennis","orcid":"0009-0007-5654-5412","last_name":"Scharwald","full_name":"Scharwald, Dennis"},{"full_name":"Sharapova, Polina","last_name":"Sharapova","first_name":"Polina","id":"60286"},{"last_name":"Lindlein","first_name":"Norbert","full_name":"Lindlein, Norbert"},{"full_name":"Chekhova, Maria","last_name":"Chekhova","first_name":"Maria"}],"publication_identifier":{"issn":["2837-6714"]},"year":"2025","title":"Simultaneous measurement of multimode squeezing through multimode phase-sensitive amplification","article_type":"original","intvolume":"         3","publication_status":"published","date_updated":"2026-02-10T22:44:44Z","language":[{"iso":"eng"}],"article_number":"36","main_file_link":[{"url":"https://opg.optica.org/opticaq/viewmedia.cfm?uri=opticaq-3-1-36&seq=0","open_access":"1"}],"doi":"10.1364/opticaq.524682","citation":{"bibtex":"@article{Barakat_Kalash_Scharwald_Sharapova_Lindlein_Chekhova_2025, title={Simultaneous measurement of multimode squeezing through multimode phase-sensitive amplification}, volume={3}, DOI={<a href=\"https://doi.org/10.1364/opticaq.524682\">10.1364/opticaq.524682</a>}, 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} }","chicago":"Barakat, Ismail, Mahmoud Kalash, Dennis Scharwald, Polina Sharapova, Norbert Lindlein, and Maria Chekhova. “Simultaneous Measurement of Multimode Squeezing through Multimode Phase-Sensitive Amplification.” <i>Optica Quantum</i> 3, no. 1 (2025). <a href=\"https://doi.org/10.1364/opticaq.524682\">https://doi.org/10.1364/opticaq.524682</a>.","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. <i>Optica Quantum</i>. 2025;3(1). doi:<a href=\"https://doi.org/10.1364/opticaq.524682\">10.1364/opticaq.524682</a>","ieee":"I. Barakat, M. Kalash, D. Scharwald, P. Sharapova, N. Lindlein, and M. Chekhova, “Simultaneous measurement of multimode squeezing through multimode phase-sensitive amplification,” <i>Optica Quantum</i>, vol. 3, no. 1, Art. no. 36, 2025, doi: <a href=\"https://doi.org/10.1364/opticaq.524682\">10.1364/opticaq.524682</a>.","mla":"Barakat, Ismail, et al. “Simultaneous Measurement of Multimode Squeezing through Multimode Phase-Sensitive Amplification.” <i>Optica Quantum</i>, vol. 3, no. 1, 36, Optica Publishing Group, 2025, doi:<a href=\"https://doi.org/10.1364/opticaq.524682\">10.1364/opticaq.524682</a>.","apa":"Barakat, I., Kalash, M., Scharwald, D., Sharapova, P., Lindlein, N., &#38; Chekhova, M. (2025). Simultaneous measurement of multimode squeezing through multimode phase-sensitive amplification. <i>Optica Quantum</i>, <i>3</i>(1), Article 36. <a href=\"https://doi.org/10.1364/opticaq.524682\">https://doi.org/10.1364/opticaq.524682</a>"},"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":"63745","publisher":"Optica Publishing Group","volume":3,"user_id":"55907"},{"_id":"59441","publisher":"Materials Research Forum LLC","volume":52,"user_id":"76837","conference":{"name":"21st International conference on sheet metal ","start_date":"2025-04-01","location":"Paderborn","end_date":"2025-04-03"},"status":"public","citation":{"bibtex":"@inproceedings{Devulapally_Tröster_2025, title={Modelling strategies for non-rotationally symmetric joints}, volume={52}, DOI={<a href=\"https://doi.org/10.21741/9781644903551-21\">10.21741/9781644903551-21</a>}, booktitle={Materials Research Proceedings}, publisher={Materials Research Forum LLC}, author={Devulapally, Deekshith Reddy and Tröster, Thomas}, year={2025} }","ama":"Devulapally DR, Tröster T. Modelling strategies for non-rotationally symmetric joints. In: <i>Materials Research Proceedings</i>. Vol 52. Materials Research Forum LLC; 2025. doi:<a href=\"https://doi.org/10.21741/9781644903551-21\">10.21741/9781644903551-21</a>","short":"D.R. Devulapally, T. Tröster, in: Materials Research Proceedings, Materials Research Forum LLC, 2025.","chicago":"Devulapally, Deekshith Reddy, and Thomas Tröster. “Modelling Strategies for Non-Rotationally Symmetric Joints.” In <i>Materials Research Proceedings</i>, Vol. 52. Materials Research Forum LLC, 2025. <a href=\"https://doi.org/10.21741/9781644903551-21\">https://doi.org/10.21741/9781644903551-21</a>.","ieee":"D. R. Devulapally and T. Tröster, “Modelling strategies for non-rotationally symmetric joints,” in <i>Materials Research Proceedings</i>, Paderborn, 2025, vol. 52, doi: <a href=\"https://doi.org/10.21741/9781644903551-21\">10.21741/9781644903551-21</a>.","apa":"Devulapally, D. R., &#38; Tröster, T. (2025). Modelling strategies for non-rotationally symmetric joints. <i>Materials Research Proceedings</i>, <i>52</i>. <a href=\"https://doi.org/10.21741/9781644903551-21\">https://doi.org/10.21741/9781644903551-21</a>","mla":"Devulapally, Deekshith Reddy, and Thomas Tröster. “Modelling Strategies for Non-Rotationally Symmetric Joints.” <i>Materials Research Proceedings</i>, vol. 52, Materials Research Forum LLC, 2025, doi:<a href=\"https://doi.org/10.21741/9781644903551-21\">10.21741/9781644903551-21</a>."},"project":[{"_id":"140","name":"TRR 285 – B01: TRR 285 - Subproject B01"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"130","name":"TRR 285:  Methodenentwicklung zur mechanischen Fügbarkeit in wandlungsfähigen Prozessketten"}],"language":[{"iso":"eng"}],"doi":"10.21741/9781644903551-21","publication_identifier":{"issn":["2474-395X"]},"author":[{"id":"76837","last_name":"Devulapally","first_name":"Deekshith Reddy","full_name":"Devulapally, Deekshith Reddy"},{"id":"553","last_name":"Tröster","first_name":"Thomas","full_name":"Tröster, Thomas"}],"title":"Modelling strategies for non-rotationally symmetric joints","year":"2025","intvolume":"        52","publication_status":"published","date_updated":"2026-02-27T10:50:10Z","date_created":"2025-04-08T14:57:51Z","department":[{"_id":"149"},{"_id":"9"},{"_id":"321"}],"type":"conference","publication":"Materials Research Proceedings","abstract":[{"lang":"eng","text":"<jats:p>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.</jats:p>"}]},{"article_number":"23478","language":[{"iso":"eng"}],"doi":"10.1038/s41598-025-05660-3","year":"2025","title":"Numerical solution of nonlinear Schrödinger equation by a hybrid pseudospectral-variational quantum algorithm","author":[{"id":"79191","full_name":"Köcher, Nikolas","first_name":"Nikolas","last_name":"Köcher"},{"id":"55958","last_name":"Rose","first_name":"Hendrik","orcid":"0000-0002-3079-5428","full_name":"Rose, Hendrik"},{"first_name":"Sachin S.","last_name":"Bharadwaj","full_name":"Bharadwaj, Sachin S."},{"first_name":"Jörg","last_name":"Schumacher","full_name":"Schumacher, Jörg"},{"id":"27271","full_name":"Schumacher, Stefan","last_name":"Schumacher","first_name":"Stefan","orcid":"0000-0003-4042-4951"}],"publication_identifier":{"issn":["2045-2322"]},"date_updated":"2025-09-12T10:57:22Z","publication_status":"published","intvolume":"        15","date_created":"2025-09-12T10:43:29Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"publication":"Scientific Reports","issue":"1","abstract":[{"lang":"eng","text":"<jats:title>Abstract</jats:title>\r\n          <jats:p>The time-dependent one-dimensional nonlinear Schrödinger equation (NLSE) is solved numerically by a hybrid pseudospectral-variational quantum algorithm that connects a pseudospectral step for the Hamiltonian term with a variational step for the nonlinear term. The Hamiltonian term is treated as an integrating factor by forward and backward Fourier transforms, which are here carried out classically. This split allows us to avoid higher-order time integration schemes, to apply a first-order explicit time stepping for the remaining nonlinear NLSE term in a variational algorithm block, and thus to avoid numerical instabilities. We demonstrate that the analytical solution is reproduced with a small root mean square error for a long time interval over which a nonlinear soliton propagates significantly forward in space while keeping its shape. We analyze the accuracy and complexity of the quantum algorithm, the expressibility of the ansatz circuit and compare it with classical approaches. Furthermore, we investigate the influence of algorithm parameters on the accuracy of the results, including the temporal step width and the depth of the quantum circuit.</jats:p>"}],"_id":"61246","publisher":"Springer Science and Business Media LLC","user_id":"16199","volume":15,"status":"public","citation":{"mla":"Köcher, Nikolas, et al. “Numerical Solution of Nonlinear Schrödinger Equation by a Hybrid Pseudospectral-Variational Quantum Algorithm.” <i>Scientific Reports</i>, vol. 15, no. 1, 23478, Springer Science and Business Media LLC, 2025, doi:<a href=\"https://doi.org/10.1038/s41598-025-05660-3\">10.1038/s41598-025-05660-3</a>.","bibtex":"@article{Köcher_Rose_Bharadwaj_Schumacher_Schumacher_2025, title={Numerical solution of nonlinear Schrödinger equation by a hybrid pseudospectral-variational quantum algorithm}, volume={15}, DOI={<a href=\"https://doi.org/10.1038/s41598-025-05660-3\">10.1038/s41598-025-05660-3</a>}, number={123478}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Köcher, Nikolas and Rose, Hendrik and Bharadwaj, Sachin S. and Schumacher, Jörg and Schumacher, Stefan}, year={2025} }","ama":"Köcher N, Rose H, Bharadwaj SS, Schumacher J, Schumacher S. Numerical solution of nonlinear Schrödinger equation by a hybrid pseudospectral-variational quantum algorithm. <i>Scientific Reports</i>. 2025;15(1). doi:<a href=\"https://doi.org/10.1038/s41598-025-05660-3\">10.1038/s41598-025-05660-3</a>","ieee":"N. Köcher, H. Rose, S. S. Bharadwaj, J. Schumacher, and S. Schumacher, “Numerical solution of nonlinear Schrödinger equation by a hybrid pseudospectral-variational quantum algorithm,” <i>Scientific Reports</i>, vol. 15, no. 1, Art. no. 23478, 2025, doi: <a href=\"https://doi.org/10.1038/s41598-025-05660-3\">10.1038/s41598-025-05660-3</a>.","apa":"Köcher, N., Rose, H., Bharadwaj, S. S., Schumacher, J., &#38; Schumacher, S. (2025). Numerical solution of nonlinear Schrödinger equation by a hybrid pseudospectral-variational quantum algorithm. <i>Scientific Reports</i>, <i>15</i>(1), Article 23478. <a href=\"https://doi.org/10.1038/s41598-025-05660-3\">https://doi.org/10.1038/s41598-025-05660-3</a>","chicago":"Köcher, Nikolas, Hendrik Rose, Sachin S. Bharadwaj, Jörg Schumacher, and Stefan Schumacher. “Numerical Solution of Nonlinear Schrödinger Equation by a Hybrid Pseudospectral-Variational Quantum Algorithm.” <i>Scientific Reports</i> 15, no. 1 (2025). <a href=\"https://doi.org/10.1038/s41598-025-05660-3\">https://doi.org/10.1038/s41598-025-05660-3</a>.","short":"N. Köcher, H. Rose, S.S. Bharadwaj, J. Schumacher, S. Schumacher, Scientific Reports 15 (2025)."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"Hochleistungsrechner Noctua in Paderborn","_id":"445"}]},{"publisher":"American Physical Society (APS)","_id":"61249","user_id":"16199","volume":23,"status":"public","citation":{"apa":"Ai, Q., Wingenbach, J., Yang, X., Wei, J., Hatzopoulos, Z., Savvidis, P. G., Schumacher, S., Ma, X., &#38; Gao, T. (2025). Optically and remotely controlling localization of exciton-polariton condensates in a potential lattice. <i>Physical Review Applied</i>, <i>23</i>(2), Article 024029. <a href=\"https://doi.org/10.1103/physrevapplied.23.024029\">https://doi.org/10.1103/physrevapplied.23.024029</a>","ieee":"Q. Ai <i>et al.</i>, “Optically and remotely controlling localization of exciton-polariton condensates in a potential lattice,” <i>Physical Review Applied</i>, vol. 23, no. 2, Art. no. 024029, 2025, doi: <a href=\"https://doi.org/10.1103/physrevapplied.23.024029\">10.1103/physrevapplied.23.024029</a>.","short":"Q. Ai, J. Wingenbach, X. Yang, J. Wei, Z. Hatzopoulos, P.G. Savvidis, S. Schumacher, X. Ma, T. Gao, Physical Review Applied 23 (2025).","chicago":"Ai, Qiang, Jan Wingenbach, Xinmiao Yang, Jing Wei, Zaharias Hatzopoulos, Pavlos G. Savvidis, Stefan Schumacher, Xuekai Ma, and Tingge Gao. “Optically and Remotely Controlling Localization of Exciton-Polariton Condensates in a Potential Lattice.” <i>Physical Review Applied</i> 23, no. 2 (2025). <a href=\"https://doi.org/10.1103/physrevapplied.23.024029\">https://doi.org/10.1103/physrevapplied.23.024029</a>.","mla":"Ai, Qiang, et al. “Optically and Remotely Controlling Localization of Exciton-Polariton Condensates in a Potential Lattice.” <i>Physical Review Applied</i>, vol. 23, no. 2, 024029, American Physical Society (APS), 2025, doi:<a href=\"https://doi.org/10.1103/physrevapplied.23.024029\">10.1103/physrevapplied.23.024029</a>.","ama":"Ai Q, Wingenbach J, Yang X, et al. Optically and remotely controlling localization of exciton-polariton condensates in a potential lattice. <i>Physical Review Applied</i>. 2025;23(2). doi:<a href=\"https://doi.org/10.1103/physrevapplied.23.024029\">10.1103/physrevapplied.23.024029</a>","bibtex":"@article{Ai_Wingenbach_Yang_Wei_Hatzopoulos_Savvidis_Schumacher_Ma_Gao_2025, title={Optically and remotely controlling localization of exciton-polariton condensates in a potential lattice}, volume={23}, DOI={<a href=\"https://doi.org/10.1103/physrevapplied.23.024029\">10.1103/physrevapplied.23.024029</a>}, number={2024029}, journal={Physical Review Applied}, publisher={American Physical Society (APS)}, author={Ai, Qiang and Wingenbach, Jan and Yang, Xinmiao and Wei, Jing and Hatzopoulos, Zaharias and Savvidis, Pavlos G. and Schumacher, Stefan and Ma, Xuekai and Gao, Tingge}, year={2025} }"},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"article_number":"024029","language":[{"iso":"eng"}],"doi":"10.1103/physrevapplied.23.024029","year":"2025","title":"Optically and remotely controlling localization of exciton-polariton condensates in a potential lattice","author":[{"last_name":"Ai","first_name":"Qiang","full_name":"Ai, Qiang"},{"last_name":"Wingenbach","first_name":"Jan","full_name":"Wingenbach, Jan","id":"69187"},{"full_name":"Yang, Xinmiao","first_name":"Xinmiao","last_name":"Yang"},{"full_name":"Wei, Jing","first_name":"Jing","last_name":"Wei"},{"full_name":"Hatzopoulos, Zaharias","last_name":"Hatzopoulos","first_name":"Zaharias"},{"full_name":"Savvidis, Pavlos G.","first_name":"Pavlos G.","last_name":"Savvidis"},{"id":"27271","full_name":"Schumacher, Stefan","first_name":"Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher"},{"full_name":"Ma, Xuekai","last_name":"Ma","first_name":"Xuekai","id":"59416"},{"last_name":"Gao","first_name":"Tingge","full_name":"Gao, Tingge"}],"publication_identifier":{"issn":["2331-7019"]},"publication_status":"published","date_updated":"2025-09-12T11:02:33Z","intvolume":"        23","date_created":"2025-09-12T11:01:17Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"705"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"publication":"Physical Review Applied","issue":"2"},{"publication":"Advanced Materials Interfaces","issue":"16","abstract":[{"text":"<jats:title>Abstract</jats:title><jats:p>The interaction of water molecules with semiconductor surfaces is relevant to various optoelectronic phenomena and physicochemical processes. Despite advances in fundamental understanding of water‐exposed surfaces, the detailed time‐ and energy‐resolved behavior of excited electrons remains largely unexplored. Here, the effects of water exposure on the near‐surface electron dynamics of phosphorus‐terminated p(2×2)/c(4×2)‐reconstructed indium phosphide (100) (P‐rich InP) are studied experimentally and matched to theoretical calculations. The P‐rich InP surface, consisting of H‐passivated P‐dimers, serves as a model for other P‐containing III‐V semiconductors such as gallium phosphide (GaP) or aluminum indium phosphide (AlInP). Electron dynamics near the surface are probed with femtosecond resolution using time‐resolved two‐photon photoemission (tr‐2PPE), a pump‐probe spectroscopic technique. Pulsed water exposure preserves electronic states and significantly increases lifetimes at the conduction band minimum (CBM). Density‐functional theory (DFT) calculations attribute these findings to suppression of surface vibrational modes in the top P‐layer by water exposure, reducing electronic transition probabilities of near‐band‐gap surface states. The results suggest that many near‐surface state lifetimes reported in ultra‐high vacuum may change significantly upon electrolyte exposure. These states may thus contribute more strongly to surface reactions than traditionally assumed. Demonstrating this effect for the technologically relevant P‐rich InP surface opens new opportunities in this underexplored area of surface electrochemistry.</jats:p>","lang":"eng"}],"date_created":"2025-09-18T11:03:16Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"429"}],"type":"journal_article","publication_identifier":{"issn":["2196-7350","2196-7350"]},"author":[{"first_name":"Jonathan","last_name":"Diederich","full_name":"Diederich, Jonathan"},{"last_name":"Paszuk","first_name":"Agnieszka","full_name":"Paszuk, Agnieszka"},{"id":"79462","last_name":"Ruiz Alvarado","orcid":"0000-0002-4710-1170","first_name":"Isaac Azahel","full_name":"Ruiz Alvarado, Isaac Azahel"},{"full_name":"Krenz, Marvin","first_name":"Marvin","last_name":"Krenz"},{"full_name":"Zare Pour, Mohammad Amin","last_name":"Zare Pour","first_name":"Mohammad Amin"},{"last_name":"Babu","first_name":"Diwakar Suresh","full_name":"Babu, Diwakar Suresh"},{"full_name":"Velazquez Rojas, Jennifer","last_name":"Velazquez Rojas","first_name":"Jennifer"},{"full_name":"Höhn, Christian","first_name":"Christian","last_name":"Höhn"},{"last_name":"Gao","first_name":"Yuying","full_name":"Gao, Yuying"},{"full_name":"Schwarzburg, Klaus","last_name":"Schwarzburg","first_name":"Klaus"},{"full_name":"Ostheimer, David","last_name":"Ostheimer","first_name":"David"},{"last_name":"Eichberger","first_name":"Rainer","full_name":"Eichberger, Rainer"},{"id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"full_name":"Hannappel, Thomas","last_name":"Hannappel","first_name":"Thomas"},{"last_name":"de Krol","first_name":"Roel van","full_name":"de Krol, Roel van"},{"last_name":"Friedrich","first_name":"Dennis","full_name":"Friedrich, Dennis"}],"year":"2025","title":"Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface","intvolume":"        12","date_updated":"2025-09-18T11:06:59Z","publication_status":"published","language":[{"iso":"eng"}],"article_number":"e00463","doi":"10.1002/admi.202500463","citation":{"bibtex":"@article{Diederich_Paszuk_Ruiz Alvarado_Krenz_Zare Pour_Babu_Velazquez Rojas_Höhn_Gao_Schwarzburg_et al._2025, title={Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface}, volume={12}, DOI={<a href=\"https://doi.org/10.1002/admi.202500463\">10.1002/admi.202500463</a>}, number={16e00463}, journal={Advanced Materials Interfaces}, publisher={Wiley}, author={Diederich, Jonathan and Paszuk, Agnieszka and Ruiz Alvarado, Isaac Azahel and Krenz, Marvin and Zare Pour, Mohammad Amin and Babu, Diwakar Suresh and Velazquez Rojas, Jennifer and Höhn, Christian and Gao, Yuying and Schwarzburg, Klaus and et al.}, year={2025} }","ama":"Diederich J, Paszuk A, Ruiz Alvarado IA, et al. Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface. <i>Advanced Materials Interfaces</i>. 2025;12(16). doi:<a href=\"https://doi.org/10.1002/admi.202500463\">10.1002/admi.202500463</a>","mla":"Diederich, Jonathan, et al. “Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface.” <i>Advanced Materials Interfaces</i>, vol. 12, no. 16, e00463, Wiley, 2025, doi:<a href=\"https://doi.org/10.1002/admi.202500463\">10.1002/admi.202500463</a>.","short":"J. Diederich, A. Paszuk, I.A. Ruiz Alvarado, M. Krenz, M.A. Zare Pour, D.S. Babu, J. Velazquez Rojas, C. Höhn, Y. Gao, K. Schwarzburg, D. Ostheimer, R. Eichberger, W.G. Schmidt, T. Hannappel, R. van de Krol, D. Friedrich, Advanced Materials Interfaces 12 (2025).","chicago":"Diederich, Jonathan, Agnieszka Paszuk, Isaac Azahel Ruiz Alvarado, Marvin Krenz, Mohammad Amin Zare Pour, Diwakar Suresh Babu, Jennifer Velazquez Rojas, et al. “Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface.” <i>Advanced Materials Interfaces</i> 12, no. 16 (2025). <a href=\"https://doi.org/10.1002/admi.202500463\">https://doi.org/10.1002/admi.202500463</a>.","ieee":"J. Diederich <i>et al.</i>, “Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface,” <i>Advanced Materials Interfaces</i>, vol. 12, no. 16, Art. no. e00463, 2025, doi: <a href=\"https://doi.org/10.1002/admi.202500463\">10.1002/admi.202500463</a>.","apa":"Diederich, J., Paszuk, A., Ruiz Alvarado, I. A., Krenz, M., Zare Pour, M. A., Babu, D. S., Velazquez Rojas, J., Höhn, C., Gao, Y., Schwarzburg, K., Ostheimer, D., Eichberger, R., Schmidt, W. G., Hannappel, T., de Krol, R. van, &#38; Friedrich, D. (2025). Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface. <i>Advanced Materials Interfaces</i>, <i>12</i>(16), Article e00463. <a href=\"https://doi.org/10.1002/admi.202500463\">https://doi.org/10.1002/admi.202500463</a>"},"project":[{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","_id":"61351","publisher":"Wiley","volume":12,"user_id":"16199"},{"year":"2025","title":"Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters","author":[{"id":"65612","first_name":"Timur","last_name":"Biktagirov","full_name":"Biktagirov, Timur"},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"publication_identifier":{"issn":["2040-3364","2040-3372"]},"publication_status":"published","date_updated":"2025-09-18T11:26:23Z","intvolume":"        17","language":[{"iso":"eng"}],"doi":"10.1039/d4nr03904a","issue":"11","publication":"Nanoscale","abstract":[{"lang":"eng","text":"<jats:p>First-principles calculations reveal how topological defects in semiconducting carbon nanotubes trap triplet excitons and enable single-photon emission at telecom wavelengths, offering new insights into their potential for photonic devices.</jats:p>"}],"date_created":"2025-09-18T11:23:25Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"429"}],"status":"public","page":"6884-6891","publisher":"Royal Society of Chemistry (RSC)","_id":"61356","user_id":"16199","volume":17,"citation":{"bibtex":"@article{Biktagirov_Gerstmann_Schmidt_2025, title={Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters}, volume={17}, DOI={<a href=\"https://doi.org/10.1039/d4nr03904a\">10.1039/d4nr03904a</a>}, number={11}, journal={Nanoscale}, publisher={Royal Society of Chemistry (RSC)}, author={Biktagirov, Timur and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2025}, pages={6884–6891} }","ama":"Biktagirov T, Gerstmann U, Schmidt WG. Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters. <i>Nanoscale</i>. 2025;17(11):6884-6891. doi:<a href=\"https://doi.org/10.1039/d4nr03904a\">10.1039/d4nr03904a</a>","mla":"Biktagirov, Timur, et al. “Topological Defects in Semiconducting Carbon Nanotubes as Triplet Exciton Traps and Single-Photon Emitters.” <i>Nanoscale</i>, vol. 17, no. 11, Royal Society of Chemistry (RSC), 2025, pp. 6884–91, doi:<a href=\"https://doi.org/10.1039/d4nr03904a\">10.1039/d4nr03904a</a>.","short":"T. Biktagirov, U. Gerstmann, W.G. Schmidt, Nanoscale 17 (2025) 6884–6891.","chicago":"Biktagirov, Timur, Uwe Gerstmann, and Wolf Gero Schmidt. “Topological Defects in Semiconducting Carbon Nanotubes as Triplet Exciton Traps and Single-Photon Emitters.” <i>Nanoscale</i> 17, no. 11 (2025): 6884–91. <a href=\"https://doi.org/10.1039/d4nr03904a\">https://doi.org/10.1039/d4nr03904a</a>.","ieee":"T. Biktagirov, U. Gerstmann, and W. G. Schmidt, “Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters,” <i>Nanoscale</i>, vol. 17, no. 11, pp. 6884–6891, 2025, doi: <a href=\"https://doi.org/10.1039/d4nr03904a\">10.1039/d4nr03904a</a>.","apa":"Biktagirov, T., Gerstmann, U., &#38; Schmidt, W. G. (2025). Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters. <i>Nanoscale</i>, <i>17</i>(11), 6884–6891. <a href=\"https://doi.org/10.1039/d4nr03904a\">https://doi.org/10.1039/d4nr03904a</a>"},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"},{"name":"TRR 142 - Project Area A","_id":"54"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168"},{"name":"TRR 142 - Subproject A11","_id":"166"}]},{"intvolume":"         9","date_updated":"2025-09-18T13:22:26Z","publication_status":"published","author":[{"full_name":"Kopylov, Denis A.","first_name":"Denis A.","last_name":"Kopylov"},{"last_name":"Meier","orcid":"0000-0001-8864-2072","first_name":"Torsten","full_name":"Meier, Torsten","id":"344"},{"id":"60286","full_name":"Sharapova, Polina R.","last_name":"Sharapova","first_name":"Polina R."}],"publication_identifier":{"issn":["2521-327X"]},"title":"Theory of Multimode Squeezed Light Generation in Lossy Media","year":"2025","doi":"10.22331/q-2025-02-04-1621","language":[{"iso":"eng"}],"article_number":"1621","abstract":[{"text":"<jats:p>A unified theoretical approach to describe the properties of multimode squeezed light generated in a lossy medium is presented. This approach is valid for Markovian environments and includes both a model of discrete losses based on the beamsplitter approach and a generalized continuous loss model based on the spatial Langevin equation. For an important class of Gaussian states, we derive master equations for the second-order correlation functions and illustrate their solution for both frequency-independent and frequency-dependent losses. Studying the mode structure, we demonstrate that in a lossy environment no broadband basis without quadrature correlations between the different broadband modes exists. Therefore, various techniques and strategies to introduce broadband modes can be considered. We show that the Mercer expansion and the Williamson-Euler decomposition do not provide modes in which the maximal squeezing contained in the system can be measured. In turn, we find a new broadband basis that maximizes squeezing in the lossy system and present an algorithm to construct it.</jats:p>","lang":"eng"}],"publication":"Quantum","department":[{"_id":"15"},{"_id":"569"},{"_id":"170"},{"_id":"293"},{"_id":"35"},{"_id":"230"},{"_id":"623"},{"_id":"27"}],"type":"journal_article","date_created":"2025-02-05T12:57:37Z","status":"public","volume":9,"user_id":"16199","_id":"58519","publisher":"Verein zur Forderung des Open Access Publizierens in den Quantenwissenschaften","project":[{"_id":"266","name":"PhoQC: PhoQC: Photonisches Quantencomputing"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"mla":"Kopylov, Denis A., et al. “Theory of Multimode Squeezed Light Generation in Lossy Media.” <i>Quantum</i>, vol. 9, 1621, Verein zur Forderung des Open Access Publizierens in den Quantenwissenschaften, 2025, doi:<a href=\"https://doi.org/10.22331/q-2025-02-04-1621\">10.22331/q-2025-02-04-1621</a>.","ama":"Kopylov DA, Meier T, Sharapova PR. Theory of Multimode Squeezed Light Generation in Lossy Media. <i>Quantum</i>. 2025;9. doi:<a href=\"https://doi.org/10.22331/q-2025-02-04-1621\">10.22331/q-2025-02-04-1621</a>","bibtex":"@article{Kopylov_Meier_Sharapova_2025, title={Theory of Multimode Squeezed Light Generation in Lossy Media}, volume={9}, DOI={<a href=\"https://doi.org/10.22331/q-2025-02-04-1621\">10.22331/q-2025-02-04-1621</a>}, number={1621}, journal={Quantum}, publisher={Verein zur Forderung des Open Access Publizierens in den Quantenwissenschaften}, author={Kopylov, Denis A. and Meier, Torsten and Sharapova, Polina R.}, year={2025} }","apa":"Kopylov, D. A., Meier, T., &#38; Sharapova, P. R. (2025). Theory of Multimode Squeezed Light Generation in Lossy Media. <i>Quantum</i>, <i>9</i>, Article 1621. <a href=\"https://doi.org/10.22331/q-2025-02-04-1621\">https://doi.org/10.22331/q-2025-02-04-1621</a>","ieee":"D. A. Kopylov, T. Meier, and P. R. Sharapova, “Theory of Multimode Squeezed Light Generation in Lossy Media,” <i>Quantum</i>, vol. 9, Art. no. 1621, 2025, doi: <a href=\"https://doi.org/10.22331/q-2025-02-04-1621\">10.22331/q-2025-02-04-1621</a>.","short":"D.A. Kopylov, T. Meier, P.R. Sharapova, Quantum 9 (2025).","chicago":"Kopylov, Denis A., Torsten Meier, and Polina R. Sharapova. “Theory of Multimode Squeezed Light Generation in Lossy Media.” <i>Quantum</i> 9 (2025). <a href=\"https://doi.org/10.22331/q-2025-02-04-1621\">https://doi.org/10.22331/q-2025-02-04-1621</a>."}},{"date_created":"2025-11-01T00:41:50Z","department":[{"_id":"27"}],"type":"journal_article","issue":"13","publication":"The Journal of Chemical Physics","abstract":[{"lang":"eng","text":"Effective single-particle theories, such as Hartree–Fock, density functional theory, and tight-binding, are limited by the computational cost of the self-consistent field (SCF) procedure, which typically scales cubically with the system size. This makes large-scale applications impractical without specialized algorithms and hardware. Here, we present the submatrix and graphical processing unit (GPU)-accelerated software implementation of the PTB tight-binding potential, realized in the open-source ptb codebase [M. Mueller, A. Katbashev, and S. Ehlert (2025). “grimme-lab/ptb: v3.8.1,” Zenodo. https://zenodo.org/records/17015872]. We first benchmark a traditional diagonalization-based SCF solver against density-matrix-based purification approaches, systematically varying both system size and computer hardware. Our findings show that the usage of GPUs permits shifting the boundaries to much larger systems than previously thought feasible, achieving an overall 10–15-fold performance speedup. Second, we introduce the implementation of a decomposition-type submatrix method, specifically designed for efficient operation on mid- to large-sized systems, to address the computational overhead associated with full-system diagonalization. We demonstrate that, from a certain dimension (≈104 basis functions) on, our submatrix method reduces the overall computational cost while maintaining acceptable numerical accuracy. Our study demonstrates the significance of the interplay between modern hardware, algorithmic considerations, and novel tight-binding methods, paving the way for further development in this direction."}],"language":[{"iso":"eng"}],"article_number":"132501","doi":"10.1063/5.0271379","author":[{"full_name":"Katbashev, Abylay","last_name":"Katbashev","first_name":"Abylay"},{"full_name":"Schade, Robert","last_name":"Schade","first_name":"Robert","orcid":"0000-0002-6268-5397","id":"75963"},{"full_name":"Laß, Michael","orcid":"0000-0002-5708-7632","first_name":"Michael","last_name":"Laß","id":"24135"},{"first_name":"Marcel","last_name":"Müller","full_name":"Müller, Marcel"},{"full_name":"Grimme, Stefan","first_name":"Stefan","last_name":"Grimme"},{"first_name":"Andreas","last_name":"Hansen","full_name":"Hansen, Andreas"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"}],"publication_identifier":{"issn":["0021-9606","1089-7690"]},"year":"2025","title":"Submatrix and GPU-accelerated implementation of density matrix tight-binding","intvolume":"       163","date_updated":"2025-11-01T00:43:19Z","publication_status":"published","citation":{"chicago":"Katbashev, Abylay, Robert Schade, Michael Laß, Marcel Müller, Stefan Grimme, Andreas Hansen, and Thomas Kühne. “Submatrix and GPU-Accelerated Implementation of Density Matrix Tight-Binding.” <i>The Journal of Chemical Physics</i> 163, no. 13 (2025). <a href=\"https://doi.org/10.1063/5.0271379\">https://doi.org/10.1063/5.0271379</a>.","short":"A. Katbashev, R. Schade, M. Laß, M. Müller, S. Grimme, A. Hansen, T. Kühne, The Journal of Chemical Physics 163 (2025).","apa":"Katbashev, A., Schade, R., Laß, M., Müller, M., Grimme, S., Hansen, A., &#38; Kühne, T. (2025). Submatrix and GPU-accelerated implementation of density matrix tight-binding. <i>The Journal of Chemical Physics</i>, <i>163</i>(13), Article 132501. <a href=\"https://doi.org/10.1063/5.0271379\">https://doi.org/10.1063/5.0271379</a>","ieee":"A. Katbashev <i>et al.</i>, “Submatrix and GPU-accelerated implementation of density matrix tight-binding,” <i>The Journal of Chemical Physics</i>, vol. 163, no. 13, Art. no. 132501, 2025, doi: <a href=\"https://doi.org/10.1063/5.0271379\">10.1063/5.0271379</a>.","ama":"Katbashev A, Schade R, Laß M, et al. Submatrix and GPU-accelerated implementation of density matrix tight-binding. <i>The Journal of Chemical Physics</i>. 2025;163(13). doi:<a href=\"https://doi.org/10.1063/5.0271379\">10.1063/5.0271379</a>","bibtex":"@article{Katbashev_Schade_Laß_Müller_Grimme_Hansen_Kühne_2025, title={Submatrix and GPU-accelerated implementation of density matrix tight-binding}, volume={163}, DOI={<a href=\"https://doi.org/10.1063/5.0271379\">10.1063/5.0271379</a>}, number={13132501}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Katbashev, Abylay and Schade, Robert and Laß, Michael and Müller, Marcel and Grimme, Stefan and Hansen, Andreas and Kühne, Thomas}, year={2025} }","mla":"Katbashev, Abylay, et al. “Submatrix and GPU-Accelerated Implementation of Density Matrix Tight-Binding.” <i>The Journal of Chemical Physics</i>, vol. 163, no. 13, 132501, AIP Publishing, 2025, doi:<a href=\"https://doi.org/10.1063/5.0271379\">10.1063/5.0271379</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publisher":"AIP Publishing","_id":"62034","volume":163,"user_id":"75963","status":"public"}]