[{"title":"SORCERI: Streaming Overlay Acceleration for Highly Contracted Electron Repulsion Integral Computations in Quantum Chemistry","date_created":"2026-02-06T06:43:22Z","publisher":"Association for Computing Machinery","year":"2026","language":[{"iso":"eng"}],"keyword":["electron repulsion integrals","quantum chemistry","atomistic simulation","overlay architecture","fpga acceleration"],"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)","doi":"10.1145/3748173.3779198","main_file_link":[{"url":"https://dl.acm.org/doi/10.1145/3748173.3779198"}],"author":[{"last_name":"Stachura","full_name":"Stachura, Philip","first_name":"Philip"},{"first_name":"Xin","last_name":"Wu","full_name":"Wu, Xin","id":"77439"},{"first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153"},{"full_name":"Fang, Zhenman","last_name":"Fang","first_name":"Zhenman"}],"date_updated":"2026-02-09T09:16:32Z","page":"224-234","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>","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>.","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.","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} }","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>","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>.","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>."},"place":"New York, NY, USA","publication_identifier":{"isbn":["9798400720796"]},"publication_status":"published","department":[{"_id":"27"},{"_id":"518"}],"user_id":"77439","_id":"63890","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","type":"conference"},{"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."}],"status":"public","type":"conference","publication":"2025 International Conference on Field Programmable Technology (ICFPT)","language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"65101","user_id":"3145","department":[{"_id":"27"},{"_id":"518"}],"year":"2026","citation":{"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>","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>","short":"A.R. Tareen, C. Plessl, T. Kenter, in: 2025 International Conference on Field Programmable Technology (ICFPT), IEEE, 2026.","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} }","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>.","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>.","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>."},"publication_status":"published","title":"Fast Multi-Tau Correlators on FPGA with Context Switching From and to High- Bandwidth Memory","doi":"10.1109/icfpt67023.2025.00027","publisher":"IEEE","date_updated":"2026-03-24T09:04:31Z","date_created":"2026-03-24T09:02:22Z","author":[{"last_name":"Tareen","id":"76938","full_name":"Tareen, Abdul Rehman","first_name":"Abdul Rehman"},{"last_name":"Plessl","orcid":"0000-0001-5728-9982","id":"16153","full_name":"Plessl, Christian","first_name":"Christian"},{"first_name":"Tobias","id":"3145","full_name":"Kenter, Tobias","last_name":"Kenter"}]},{"year":"2025","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.","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.","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>.","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} }","mla":"Wu, Xin, et al. <i>Benchmarking Semi-Empirical Quantum Chemical Methods on Liquid Water</i>. 2025."},"date_updated":"2026-02-09T09:17:07Z","author":[{"first_name":"Xin","id":"77439","full_name":"Wu, Xin","last_name":"Wu"},{"first_name":"Hossam","last_name":"Elgabarty","orcid":"0000-0002-4945-1481","id":"60250","full_name":"Elgabarty, Hossam"},{"first_name":"Vahideh","full_name":"Alizadeh, Vahideh","last_name":"Alizadeh"},{"first_name":"Andres","id":"67235","full_name":"Henao Aristizabal, Andres","last_name":"Henao Aristizabal"},{"last_name":"Zysk","id":"14757","full_name":"Zysk, Frederik","first_name":"Frederik"},{"full_name":"Plessl, Christian","id":"16153","last_name":"Plessl","orcid":"0000-0001-5728-9982","first_name":"Christian"},{"last_name":"Ehlert","full_name":"Ehlert, Sebastian","first_name":"Sebastian"},{"first_name":"Jürg","last_name":"Hutter","full_name":"Hutter, Jürg"},{"first_name":"Thomas D.","last_name":"Kühne","full_name":"Kühne, Thomas D.","id":"49079"}],"date_created":"2026-02-09T09:03:41Z","title":"Benchmarking semi-empirical quantum chemical methods on liquid water","main_file_link":[{"url":"https://arxiv.org/abs/2503.11867"}],"type":"preprint","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."}],"status":"public","_id":"64071","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"27"},{"_id":"2"}],"user_id":"77439","language":[{"iso":"eng"}]},{"title":"AuroraFlow, an Easy-to-Use, Low-Latency FPGA Communication Solution Demonstrated on Multi-FPGA Neural Network Inference","doi":"10.1145/3728179.3728190","conference":{"name":"The International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies 2025 (HEART 2025) ","start_date":"2025-05-26","end_date":"2025-05-28","location":"Kumamoto, Japan"},"date_updated":"2025-06-23T08:40:28Z","author":[{"full_name":"Pape, Gerrit","last_name":"Pape","first_name":"Gerrit"},{"first_name":"Bjarne","id":"62900","full_name":"Wintermann, Bjarne","orcid":"0009-0000-0856-6250","last_name":"Wintermann"},{"first_name":"Linus","full_name":"Jungemann, Linus","id":"67601","last_name":"Jungemann","orcid":"0009-0003-9757-988X"},{"full_name":"Lass, Michael","last_name":"Lass","first_name":"Michael"},{"full_name":"Meyer, Marius","last_name":"Meyer","first_name":"Marius"},{"first_name":"Heinrich","id":"8961","full_name":"Riebler, Heinrich","last_name":"Riebler"},{"first_name":"Christian","full_name":"Plessl, Christian","id":"16153","orcid":"0000-0001-5728-9982","last_name":"Plessl"}],"date_created":"2025-05-06T09:53:41Z","year":"2025","citation":{"ieee":"G. Pape <i>et al.</i>, “AuroraFlow, an Easy-to-Use, Low-Latency FPGA Communication Solution Demonstrated on Multi-FPGA Neural Network Inference,” presented at the The International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies 2025 (HEART 2025) , Kumamoto, Japan, 2025, doi: <a href=\"https://doi.org/10.1145/3728179.3728190\">10.1145/3728179.3728190</a>.","chicago":"Pape, Gerrit, Bjarne Wintermann, Linus Jungemann, Michael Lass, Marius Meyer, Heinrich Riebler, and Christian Plessl. “AuroraFlow, an Easy-to-Use, Low-Latency FPGA Communication Solution Demonstrated on Multi-FPGA Neural Network Inference.” In <i>Proceedings of the 15th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies</i>, 2025. <a href=\"https://doi.org/10.1145/3728179.3728190\">https://doi.org/10.1145/3728179.3728190</a>.","ama":"Pape G, Wintermann B, Jungemann L, et al. AuroraFlow, an Easy-to-Use, Low-Latency FPGA Communication Solution Demonstrated on Multi-FPGA Neural Network Inference. In: <i>Proceedings of the 15th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies</i>. ; 2025. doi:<a href=\"https://doi.org/10.1145/3728179.3728190\">10.1145/3728179.3728190</a>","mla":"Pape, Gerrit, et al. “AuroraFlow, an Easy-to-Use, Low-Latency FPGA Communication Solution Demonstrated on Multi-FPGA Neural Network Inference.” <i>Proceedings of the 15th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies</i>, 2025, doi:<a href=\"https://doi.org/10.1145/3728179.3728190\">10.1145/3728179.3728190</a>.","bibtex":"@inproceedings{Pape_Wintermann_Jungemann_Lass_Meyer_Riebler_Plessl_2025, title={AuroraFlow, an Easy-to-Use, Low-Latency FPGA Communication Solution Demonstrated on Multi-FPGA Neural Network Inference}, DOI={<a href=\"https://doi.org/10.1145/3728179.3728190\">10.1145/3728179.3728190</a>}, booktitle={Proceedings of the 15th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies}, author={Pape, Gerrit and Wintermann, Bjarne and Jungemann, Linus and Lass, Michael and Meyer, Marius and Riebler, Heinrich and Plessl, Christian}, year={2025} }","short":"G. Pape, B. Wintermann, L. Jungemann, M. Lass, M. Meyer, H. Riebler, C. Plessl, in: Proceedings of the 15th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies, 2025.","apa":"Pape, G., Wintermann, B., Jungemann, L., Lass, M., Meyer, M., Riebler, H., &#38; Plessl, C. (2025). AuroraFlow, an Easy-to-Use, Low-Latency FPGA Communication Solution Demonstrated on Multi-FPGA Neural Network Inference. <i>Proceedings of the 15th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies</i>. The International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies 2025 (HEART 2025) , Kumamoto, Japan. <a href=\"https://doi.org/10.1145/3728179.3728190\">https://doi.org/10.1145/3728179.3728190</a>"},"publication_status":"published","language":[{"iso":"eng"}],"_id":"59816","project":[{"_id":"296","name":"EKI-App: EKI-App: Energieeffiziente Künstliche Intelligenz im Rechenzentrum durch Approximation von tiefen neuronalen Netzen für Field-Programmable Gate Arrays"}],"department":[{"_id":"27"}],"user_id":"67601","status":"public","publication":"Proceedings of the 15th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies","type":"conference"},{"date_updated":"2025-06-29T12:00:36Z","author":[{"first_name":"Jan","id":"69187","full_name":"Wingenbach, Jan","last_name":"Wingenbach"},{"id":"44172","full_name":"Bauch, David","last_name":"Bauch","first_name":"David"},{"last_name":"Ma","full_name":"Ma, Xuekai","id":"59416","first_name":"Xuekai"},{"orcid":"0000-0002-6268-5397","last_name":"Schade","id":"75963","full_name":"Schade, Robert","first_name":"Robert"},{"first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","id":"16153","full_name":"Plessl, Christian"},{"first_name":"Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951","id":"27271","full_name":"Schumacher, Stefan"}],"volume":315,"doi":"10.1016/j.cpc.2025.109689","publication_status":"published","publication_identifier":{"issn":["0010-4655"]},"citation":{"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. <i>Computer Physics Communications</i>. 2025;315. doi:<a href=\"https://doi.org/10.1016/j.cpc.2025.109689\">10.1016/j.cpc.2025.109689</a>","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,” <i>Computer Physics Communications</i>, vol. 315, Art. no. 109689, 2025, doi: <a href=\"https://doi.org/10.1016/j.cpc.2025.109689\">10.1016/j.cpc.2025.109689</a>.","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.” <i>Computer Physics Communications</i> 315 (2025). <a href=\"https://doi.org/10.1016/j.cpc.2025.109689\">https://doi.org/10.1016/j.cpc.2025.109689</a>.","short":"J. Wingenbach, D. Bauch, X. Ma, R. Schade, C. Plessl, S. Schumacher, Computer Physics Communications 315 (2025).","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={<a href=\"https://doi.org/10.1016/j.cpc.2025.109689\">10.1016/j.cpc.2025.109689</a>}, 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.” <i>Computer Physics Communications</i>, vol. 315, 109689, Elsevier BV, 2025, doi:<a href=\"https://doi.org/10.1016/j.cpc.2025.109689\">10.1016/j.cpc.2025.109689</a>.","apa":"Wingenbach, J., Bauch, D., Ma, X., Schade, R., Plessl, C., &#38; Schumacher, S. (2025). PHOENIX – Paderborn highly optimized and energy efficient solver for two-dimensional nonlinear Schrödinger equations with integrated extensions. <i>Computer Physics Communications</i>, <i>315</i>, Article 109689. <a href=\"https://doi.org/10.1016/j.cpc.2025.109689\">https://doi.org/10.1016/j.cpc.2025.109689</a>"},"intvolume":"       315","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"60298","user_id":"75963","department":[{"_id":"27"}],"article_type":"original","article_number":"109689","type":"journal_article","status":"public","publisher":"Elsevier BV","date_created":"2025-06-23T07:38:52Z","title":"PHOENIX – Paderborn highly optimized and energy efficient solver for two-dimensional nonlinear Schrödinger equations with integrated extensions","year":"2025","language":[{"iso":"eng"}],"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."}]},{"status":"public","type":"journal_article","article_number":"104103","_id":"60565","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"grant_number":"231447078","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"grant_number":"231447078","name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"}],"department":[{"_id":"15"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"170"},{"_id":"27"}],"user_id":"16199","intvolume":"       111","citation":{"apa":"Bocchini, A., Gerstmann, U., &#38; Schmidt, W. G. (2025). Microscopic origin of gray tracks in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:msub&#62;&#60;mml:mi&#62;KTiOPO&#60;/mml:mi&#62;&#60;mml:mn&#62;4&#60;/mml:mn&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62;. <i>Physical Review B</i>, <i>111</i>(10), Article 104103. <a href=\"https://doi.org/10.1103/physrevb.111.104103\">https://doi.org/10.1103/physrevb.111.104103</a>","short":"A. Bocchini, U. Gerstmann, W.G. Schmidt, Physical Review B 111 (2025).","mla":"Bocchini, Adriana, et al. “Microscopic Origin of Gray Tracks in &#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Msub&#62;&#60;mml:Mi&#62;KTiOPO&#60;/Mml:Mi&#62;&#60;mml:Mn&#62;4&#60;/Mml:Mn&#62;&#60;/Mml:Msub&#62;&#60;/Mml:Math&#62;.” <i>Physical Review B</i>, vol. 111, no. 10, 104103, American Physical Society (APS), 2025, doi:<a href=\"https://doi.org/10.1103/physrevb.111.104103\">10.1103/physrevb.111.104103</a>.","bibtex":"@article{Bocchini_Gerstmann_Schmidt_2025, title={Microscopic origin of gray tracks in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:msub&#62;&#60;mml:mi&#62;KTiOPO&#60;/mml:mi&#62;&#60;mml:mn&#62;4&#60;/mml:mn&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62;}, volume={111}, DOI={<a href=\"https://doi.org/10.1103/physrevb.111.104103\">10.1103/physrevb.111.104103</a>}, 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 &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:msub&#62;&#60;mml:mi&#62;KTiOPO&#60;/mml:mi&#62;&#60;mml:mn&#62;4&#60;/mml:mn&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62;. <i>Physical Review B</i>. 2025;111(10). doi:<a href=\"https://doi.org/10.1103/physrevb.111.104103\">10.1103/physrevb.111.104103</a>","chicago":"Bocchini, Adriana, Uwe Gerstmann, and Wolf Gero Schmidt. “Microscopic Origin of Gray Tracks in &#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Msub&#62;&#60;mml:Mi&#62;KTiOPO&#60;/Mml:Mi&#62;&#60;mml:Mn&#62;4&#60;/Mml:Mn&#62;&#60;/Mml:Msub&#62;&#60;/Mml:Math&#62;.” <i>Physical Review B</i> 111, no. 10 (2025). <a href=\"https://doi.org/10.1103/physrevb.111.104103\">https://doi.org/10.1103/physrevb.111.104103</a>.","ieee":"A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Microscopic origin of gray tracks in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:msub&#62;&#60;mml:mi&#62;KTiOPO&#60;/mml:mi&#62;&#60;mml:mn&#62;4&#60;/mml:mn&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62;,” <i>Physical Review B</i>, vol. 111, no. 10, Art. no. 104103, 2025, doi: <a href=\"https://doi.org/10.1103/physrevb.111.104103\">10.1103/physrevb.111.104103</a>."},"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","doi":"10.1103/physrevb.111.104103","date_updated":"2025-07-09T09:30:31Z","volume":111,"author":[{"first_name":"Adriana","orcid":"0000-0002-2134-3075","last_name":"Bocchini","id":"58349","full_name":"Bocchini, Adriana"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt"}],"publication":"Physical Review B","language":[{"iso":"eng"}],"year":"2025","issue":"10","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>","publisher":"American Physical Society (APS)","date_created":"2025-07-09T08:58:32Z"},{"doi":"10.1002/adfm.202423702","title":"Exploring Electronic States and Ultrafast Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction","author":[{"full_name":"Zare Pour, Mohammad Amin","last_name":"Zare Pour","first_name":"Mohammad Amin"},{"last_name":"Shekarabi","full_name":"Shekarabi, Sahar","first_name":"Sahar"},{"id":"79462","full_name":"Ruiz Alvarado, Isaac Azahel","last_name":"Ruiz Alvarado","orcid":"0000-0002-4710-1170","first_name":"Isaac Azahel"},{"full_name":"Diederich, Jonathan","last_name":"Diederich","first_name":"Jonathan"},{"last_name":"Gao","full_name":"Gao, Yuyings","first_name":"Yuyings"},{"first_name":"Agnieszka","last_name":"Paszuk","full_name":"Paszuk, Agnieszka"},{"last_name":"Moritz","full_name":"Moritz, Dominik C.","first_name":"Dominik C."},{"first_name":"Wolfram","last_name":"Jaegermann","full_name":"Jaegermann, Wolfram"},{"first_name":"Dennis","last_name":"Friedrich","full_name":"Friedrich, Dennis"},{"first_name":"Roel","last_name":"van de Krol","full_name":"van de Krol, Roel"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"first_name":"Thomas","last_name":"Hannappel","full_name":"Hannappel, Thomas"}],"date_created":"2025-07-09T13:33:15Z","date_updated":"2025-07-09T13:54:05Z","publisher":"Wiley","citation":{"ama":"Zare Pour MA, Shekarabi S, Ruiz Alvarado IA, et al. Exploring Electronic States and Ultrafast Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction. <i>Advanced Functional Materials</i>. Published online 2025. doi:<a href=\"https://doi.org/10.1002/adfm.202423702\">10.1002/adfm.202423702</a>","ieee":"M. A. Zare Pour <i>et al.</i>, “Exploring Electronic States and Ultrafast Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction,” <i>Advanced Functional Materials</i>, 2025, doi: <a href=\"https://doi.org/10.1002/adfm.202423702\">10.1002/adfm.202423702</a>.","chicago":"Zare Pour, Mohammad Amin, Sahar Shekarabi, Isaac Azahel Ruiz Alvarado, Jonathan Diederich, Yuyings Gao, Agnieszka Paszuk, Dominik C. Moritz, et al. “Exploring Electronic States and Ultrafast Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction.” <i>Advanced Functional Materials</i>, 2025. <a href=\"https://doi.org/10.1002/adfm.202423702\">https://doi.org/10.1002/adfm.202423702</a>.","bibtex":"@article{Zare Pour_Shekarabi_Ruiz Alvarado_Diederich_Gao_Paszuk_Moritz_Jaegermann_Friedrich_van de Krol_et al._2025, title={Exploring Electronic States and Ultrafast Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction}, DOI={<a href=\"https://doi.org/10.1002/adfm.202423702\">10.1002/adfm.202423702</a>}, journal={Advanced Functional Materials}, publisher={Wiley}, author={Zare Pour, Mohammad Amin and Shekarabi, Sahar and Ruiz Alvarado, Isaac Azahel and Diederich, Jonathan and Gao, Yuyings and Paszuk, Agnieszka and Moritz, Dominik C. and Jaegermann, Wolfram and Friedrich, Dennis and van de Krol, Roel and et al.}, year={2025} }","mla":"Zare Pour, Mohammad Amin, et al. “Exploring Electronic States and Ultrafast Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction.” <i>Advanced Functional Materials</i>, Wiley, 2025, doi:<a href=\"https://doi.org/10.1002/adfm.202423702\">10.1002/adfm.202423702</a>.","short":"M.A. Zare Pour, S. Shekarabi, I.A. Ruiz Alvarado, J. Diederich, Y. Gao, A. Paszuk, D.C. Moritz, W. Jaegermann, D. Friedrich, R. van de Krol, W.G. Schmidt, T. Hannappel, Advanced Functional Materials (2025).","apa":"Zare Pour, M. A., Shekarabi, S., Ruiz Alvarado, I. A., Diederich, J., Gao, Y., Paszuk, A., Moritz, D. C., Jaegermann, W., Friedrich, D., van de Krol, R., Schmidt, W. G., &#38; Hannappel, T. (2025). Exploring Electronic States and Ultrafast Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction. <i>Advanced Functional Materials</i>. <a href=\"https://doi.org/10.1002/adfm.202423702\">https://doi.org/10.1002/adfm.202423702</a>"},"year":"2025","publication_identifier":{"issn":["1616-301X","1616-3028"]},"publication_status":"published","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"230"},{"_id":"27"},{"_id":"295"}],"user_id":"79462","_id":"60580","status":"public","abstract":[{"text":"<jats:title>Abstract</jats:title><jats:p>AlInP (001) is widely utilized as a window layer in optoelectronic devices, including world‐record III‐V multi‐junction solar cells and photoelectrochemical (PEC) cells. The chemical and electronic properties of AlInP (001) depend on its surface reconstruction, which impacts its interaction with electrolytes in PEC applications and passivation layers. This study investigates AlInP (001) surface reconstructions using density functional theory and experimental methods. Phosphorus‐rich (P‐rich) and indium‐rich (In‐rich) AlInP surfaces are prepared with in situ monitoring of the process by reflection anisotropy (RA) spectroscopy and confirmed by low‐energy electron diffraction and photoemission spectroscopy. The experimental RA spectra closely match the theoretical predictions obtained by solving the Bethe–Salpeter equation. It is shown that missing hydrogen on P‐rich surfaces and formation of In–In 1D atomic chains on In‐rich surfaces introduce mid‐gap surface states that pin the Fermi level and induce band bending. Time‐resolved two‐photon photoemission measurements reveal ultrafast near‐surface electron dynamics for both P‐rich and In‐rich surfaces, demonstrating photoexcited electrons reaching the surface conduction band minimum and relaxing to mid‐gap surface states on about hundreds of fs. This work provides the most extensive AlInP surface analysis to date, allowing for more targeted surface and interface engineering, which is crucial for the optimization and design of III‐V heterostructures.</jats:p>","lang":"eng"}],"publication":"Advanced Functional Materials","type":"journal_article"},{"title":"Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror","publisher":"Royal Society of Chemistry (RSC)","date_created":"2025-02-14T08:13:10Z","year":"2025","quality_controlled":"1","language":[{"iso":"eng"}],"abstract":[{"text":"We present a cost-effective self-assembly method to fabricate low-density dimer NPs in an NPoM architecture, using the M13 phage as a spacer layer. This will enable the development of dynamic plasmonic devices and advanced sensing applications.","lang":"eng"}],"publication":"Nanoscale Horizons","doi":"10.1039/d4nh00546e","date_updated":"2025-07-09T14:04:39Z","volume":10,"author":[{"first_name":"Vasanthan","full_name":"Devaraj, Vasanthan","id":"103814","last_name":"Devaraj"},{"orcid":"0000-0002-4710-1170","last_name":"Ruiz Alvarado","full_name":"Ruiz Alvarado, Isaac Azahel","id":"79462","first_name":"Isaac Azahel"},{"last_name":"Lee","full_name":"Lee, Jong-Min","first_name":"Jong-Min"},{"last_name":"Oh","full_name":"Oh, Jin-Woo","first_name":"Jin-Woo"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"first_name":"Thomas","last_name":"Zentgraf","orcid":"0000-0002-8662-1101","full_name":"Zentgraf, Thomas","id":"30525"}],"intvolume":"        10","page":"537-548","citation":{"short":"V. Devaraj, I.A. Ruiz Alvarado, J.-M. Lee, J.-W. Oh, U. Gerstmann, W.G. Schmidt, T. Zentgraf, Nanoscale Horizons 10 (2025) 537–548.","bibtex":"@article{Devaraj_Ruiz Alvarado_Lee_Oh_Gerstmann_Schmidt_Zentgraf_2025, title={Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror}, volume={10}, DOI={<a href=\"https://doi.org/10.1039/d4nh00546e\">10.1039/d4nh00546e</a>}, journal={Nanoscale Horizons}, publisher={Royal Society of Chemistry (RSC)}, author={Devaraj, Vasanthan and Ruiz Alvarado, Isaac Azahel and Lee, Jong-Min and Oh, Jin-Woo and Gerstmann, Uwe and Schmidt, Wolf Gero and Zentgraf, Thomas}, year={2025}, pages={537–548} }","mla":"Devaraj, Vasanthan, et al. “Self-Assembly of Isolated Plasmonic Dimers with Sub-5 Nm Gaps on a Metallic Mirror.” <i>Nanoscale Horizons</i>, vol. 10, Royal Society of Chemistry (RSC), 2025, pp. 537–48, doi:<a href=\"https://doi.org/10.1039/d4nh00546e\">10.1039/d4nh00546e</a>.","apa":"Devaraj, V., Ruiz Alvarado, I. A., Lee, J.-M., Oh, J.-W., Gerstmann, U., Schmidt, W. G., &#38; Zentgraf, T. (2025). Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror. <i>Nanoscale Horizons</i>, <i>10</i>, 537–548. <a href=\"https://doi.org/10.1039/d4nh00546e\">https://doi.org/10.1039/d4nh00546e</a>","ieee":"V. Devaraj <i>et al.</i>, “Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror,” <i>Nanoscale Horizons</i>, vol. 10, pp. 537–548, 2025, doi: <a href=\"https://doi.org/10.1039/d4nh00546e\">10.1039/d4nh00546e</a>.","chicago":"Devaraj, Vasanthan, Isaac Azahel Ruiz Alvarado, Jong-Min Lee, Jin-Woo Oh, Uwe Gerstmann, Wolf Gero Schmidt, and Thomas Zentgraf. “Self-Assembly of Isolated Plasmonic Dimers with Sub-5 Nm Gaps on a Metallic Mirror.” <i>Nanoscale Horizons</i> 10 (2025): 537–48. <a href=\"https://doi.org/10.1039/d4nh00546e\">https://doi.org/10.1039/d4nh00546e</a>.","ama":"Devaraj V, Ruiz Alvarado IA, Lee J-M, et al. Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror. <i>Nanoscale Horizons</i>. 2025;10:537-548. doi:<a href=\"https://doi.org/10.1039/d4nh00546e\">10.1039/d4nh00546e</a>"},"publication_identifier":{"issn":["2055-6756","2055-6764"]},"publication_status":"published","article_type":"original","_id":"58642","project":[{"_id":"53","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","grant_number":"231447078"},{"name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168","grant_number":"231447078"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"grant_number":"367360193","_id":"445","name":"Hochleistungsrechner Noctua in Paderborn"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"230"},{"_id":"289"},{"_id":"623"},{"_id":"35"},{"_id":"295"},{"_id":"170"},{"_id":"429"},{"_id":"27"}],"user_id":"16199","status":"public","type":"journal_article"},{"author":[{"first_name":"Marcella","full_name":"Iannuzzi, Marcella","last_name":"Iannuzzi"},{"first_name":"Jan","full_name":"Wilhelm, Jan","last_name":"Wilhelm"},{"full_name":"Stein, Frederick","last_name":"Stein","first_name":"Frederick"},{"first_name":"Augustin","last_name":"Bussy","full_name":"Bussy, Augustin"},{"full_name":"Elgabarty, Hossam","last_name":"Elgabarty","first_name":"Hossam"},{"first_name":"Dorothea","last_name":"Golze","full_name":"Golze, Dorothea"},{"last_name":"Hehn","full_name":"Hehn, Anna","first_name":"Anna"},{"full_name":"Graml, Maximilian","last_name":"Graml","first_name":"Maximilian"},{"first_name":"Stepan","full_name":"Marek, Stepan","last_name":"Marek"},{"full_name":"Gökmen, Beliz Sertcan","last_name":"Gökmen","first_name":"Beliz Sertcan"},{"last_name":"Schran","full_name":"Schran, Christoph","first_name":"Christoph"},{"full_name":"Forbert, Harald","last_name":"Forbert","first_name":"Harald"},{"first_name":"Rustam Z.","full_name":"Khaliullin, Rustam Z.","last_name":"Khaliullin"},{"full_name":"Kozhevnikov, Anton","last_name":"Kozhevnikov","first_name":"Anton"},{"last_name":"Taillefumier","full_name":"Taillefumier, Mathieu","first_name":"Mathieu"},{"full_name":"Meli, Rocco","last_name":"Meli","first_name":"Rocco"},{"last_name":"Rybkin","full_name":"Rybkin, Vladimir","first_name":"Vladimir"},{"last_name":"Brehm","id":"100167","full_name":"Brehm, Martin","first_name":"Martin"},{"first_name":"Robert","last_name":"Schade","orcid":"0000-0002-6268-5397","id":"75963","full_name":"Schade, Robert"},{"first_name":"Ole","full_name":"Schütt, Ole","last_name":"Schütt"},{"full_name":"Pototschnig, Johann V.","last_name":"Pototschnig","first_name":"Johann V."},{"full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","first_name":"Hossein"},{"first_name":"Andreas","last_name":"Knüpfer","full_name":"Knüpfer, Andreas"},{"last_name":"Marx","full_name":"Marx, Dominik","first_name":"Dominik"},{"first_name":"Matthias","full_name":"Krack, Matthias","last_name":"Krack"},{"full_name":"Hutter, Jürg","last_name":"Hutter","first_name":"Jürg"},{"last_name":"Kühne","full_name":"Kühne, Thomas D.","first_name":"Thomas D."}],"date_created":"2025-08-22T08:29:05Z","date_updated":"2025-08-22T08:30:09Z","title":"The CP2K Program Package Made Simple","publication_status":"submitted","citation":{"apa":"Iannuzzi, M., Wilhelm, J., Stein, F., Bussy, A., Elgabarty, H., Golze, D., Hehn, A., Graml, M., Marek, S., Gökmen, B. S., Schran, C., Forbert, H., Khaliullin, R. Z., Kozhevnikov, A., Taillefumier, M., Meli, R., Rybkin, V., Brehm, M., Schade, R., … Kühne, T. D. (n.d.). The CP2K Program Package Made Simple. In <i>arXiv:2508.15559</i>.","bibtex":"@article{Iannuzzi_Wilhelm_Stein_Bussy_Elgabarty_Golze_Hehn_Graml_Marek_Gökmen_et al., title={The CP2K Program Package Made Simple}, journal={arXiv:2508.15559}, author={Iannuzzi, Marcella and Wilhelm, Jan and Stein, Frederick and Bussy, Augustin and Elgabarty, Hossam and Golze, Dorothea and Hehn, Anna and Graml, Maximilian and Marek, Stepan and Gökmen, Beliz Sertcan and et al.} }","short":"M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A. Hehn, M. Graml, S. Marek, B.S. Gökmen, C. Schran, H. Forbert, R.Z. Khaliullin, A. Kozhevnikov, M. Taillefumier, R. Meli, V. Rybkin, M. Brehm, R. Schade, O. Schütt, J.V. Pototschnig, H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T.D. Kühne, ArXiv:2508.15559 (n.d.).","mla":"Iannuzzi, Marcella, et al. “The CP2K Program Package Made Simple.” <i>ArXiv:2508.15559</i>.","chicago":"Iannuzzi, Marcella, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam Elgabarty, Dorothea Golze, Anna Hehn, et al. “The CP2K Program Package Made Simple.” <i>ArXiv:2508.15559</i>, n.d.","ieee":"M. Iannuzzi <i>et al.</i>, “The CP2K Program Package Made Simple,” <i>arXiv:2508.15559</i>. .","ama":"Iannuzzi M, Wilhelm J, Stein F, et al. The CP2K Program Package Made Simple. <i>arXiv:250815559</i>."},"year":"2025","user_id":"75963","department":[{"_id":"27"}],"external_id":{"arxiv":["2508.15559"]},"_id":"60975","language":[{"iso":"eng"}],"type":"preprint","publication":"arXiv:2508.15559","status":"public","abstract":[{"text":"CP2K is a versatile open-source software package for simulations across a\r\nwide range of atomistic systems, from isolated molecules in the gas phase to\r\nlow-dimensional functional materials and interfaces, as well as highly\r\nsymmetric crystalline solids, disordered amorphous glasses, and weakly\r\ninteracting soft-matter systems in the liquid state and in solution. This\r\nreview highlights CP2K's capabilities for computing both static and dynamical\r\nproperties using quantum-mechanical and classical simulation methods. In\r\ncontrast to the accompanying theory and code paper [J. Chem. Phys. 152, 194103\r\n(2020)], the focus here is on the practical usage and applications of CP2K,\r\nwith underlying theoretical concepts introduced only as needed.","lang":"eng"}]},{"doi":"10.1038/s41598-025-05660-3","title":"Numerical solution of nonlinear Schrödinger equation by a hybrid pseudospectral-variational quantum algorithm","volume":15,"author":[{"last_name":"Köcher","full_name":"Köcher, Nikolas","id":"79191","first_name":"Nikolas"},{"first_name":"Hendrik","id":"55958","full_name":"Rose, Hendrik","orcid":"0000-0002-3079-5428","last_name":"Rose"},{"first_name":"Sachin S.","last_name":"Bharadwaj","full_name":"Bharadwaj, Sachin S."},{"full_name":"Schumacher, Jörg","last_name":"Schumacher","first_name":"Jörg"},{"first_name":"Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951","full_name":"Schumacher, Stefan","id":"27271"}],"date_created":"2025-09-12T10:43:29Z","date_updated":"2025-09-12T10:57:22Z","publisher":"Springer Science and Business Media LLC","intvolume":"        15","citation":{"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>","short":"N. Köcher, H. Rose, S.S. Bharadwaj, J. Schumacher, S. Schumacher, Scientific Reports 15 (2025).","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} }","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>.","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>.","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>"},"year":"2025","issue":"1","publication_identifier":{"issn":["2045-2322"]},"publication_status":"published","language":[{"iso":"eng"}],"article_number":"23478","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"61246","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"445","name":"Hochleistungsrechner Noctua in Paderborn"}],"status":"public","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>"}],"publication":"Scientific Reports","type":"journal_article"},{"_id":"61249","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"705"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","article_number":"024029","language":[{"iso":"eng"}],"publication":"Physical Review Applied","type":"journal_article","status":"public","publisher":"American Physical Society (APS)","date_updated":"2025-09-12T11:02:33Z","volume":23,"author":[{"first_name":"Qiang","full_name":"Ai, Qiang","last_name":"Ai"},{"first_name":"Jan","id":"69187","full_name":"Wingenbach, Jan","last_name":"Wingenbach"},{"first_name":"Xinmiao","full_name":"Yang, Xinmiao","last_name":"Yang"},{"first_name":"Jing","full_name":"Wei, Jing","last_name":"Wei"},{"first_name":"Zaharias","full_name":"Hatzopoulos, Zaharias","last_name":"Hatzopoulos"},{"first_name":"Pavlos G.","full_name":"Savvidis, Pavlos G.","last_name":"Savvidis"},{"full_name":"Schumacher, Stefan","id":"27271","last_name":"Schumacher","orcid":"0000-0003-4042-4951","first_name":"Stefan"},{"first_name":"Xuekai","id":"59416","full_name":"Ma, Xuekai","last_name":"Ma"},{"first_name":"Tingge","last_name":"Gao","full_name":"Gao, Tingge"}],"date_created":"2025-09-12T11:01:17Z","title":"Optically and remotely controlling localization of exciton-polariton condensates in a potential lattice","doi":"10.1103/physrevapplied.23.024029","publication_identifier":{"issn":["2331-7019"]},"publication_status":"published","issue":"2","year":"2025","intvolume":"        23","citation":{"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).","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>.","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} }","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>","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>","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>.","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>."}},{"status":"public","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"}],"publication":"Advanced Materials Interfaces","type":"journal_article","language":[{"iso":"eng"}],"article_number":"e00463","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"429"}],"user_id":"16199","_id":"61351","project":[{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"intvolume":"        12","citation":{"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>","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>","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).","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} }","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>."},"year":"2025","issue":"16","publication_identifier":{"issn":["2196-7350","2196-7350"]},"publication_status":"published","doi":"10.1002/admi.202500463","title":"Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface","volume":12,"date_created":"2025-09-18T11:03:16Z","author":[{"first_name":"Jonathan","last_name":"Diederich","full_name":"Diederich, Jonathan"},{"full_name":"Paszuk, Agnieszka","last_name":"Paszuk","first_name":"Agnieszka"},{"last_name":"Ruiz Alvarado","orcid":"0000-0002-4710-1170","full_name":"Ruiz Alvarado, Isaac Azahel","id":"79462","first_name":"Isaac Azahel"},{"full_name":"Krenz, Marvin","last_name":"Krenz","first_name":"Marvin"},{"first_name":"Mohammad Amin","last_name":"Zare Pour","full_name":"Zare Pour, Mohammad Amin"},{"full_name":"Babu, Diwakar Suresh","last_name":"Babu","first_name":"Diwakar Suresh"},{"last_name":"Velazquez Rojas","full_name":"Velazquez Rojas, Jennifer","first_name":"Jennifer"},{"full_name":"Höhn, Christian","last_name":"Höhn","first_name":"Christian"},{"full_name":"Gao, Yuying","last_name":"Gao","first_name":"Yuying"},{"last_name":"Schwarzburg","full_name":"Schwarzburg, Klaus","first_name":"Klaus"},{"first_name":"David","last_name":"Ostheimer","full_name":"Ostheimer, David"},{"full_name":"Eichberger, Rainer","last_name":"Eichberger","first_name":"Rainer"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"full_name":"Hannappel, Thomas","last_name":"Hannappel","first_name":"Thomas"},{"full_name":"de Krol, Roel van","last_name":"de Krol","first_name":"Roel van"},{"first_name":"Dennis","full_name":"Friedrich, Dennis","last_name":"Friedrich"}],"date_updated":"2025-09-18T11:06:59Z","publisher":"Wiley"},{"year":"2025","issue":"11","title":"Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters","publisher":"Royal Society of Chemistry (RSC)","date_created":"2025-09-18T11:23:25Z","abstract":[{"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>","lang":"eng"}],"publication":"Nanoscale","language":[{"iso":"eng"}],"intvolume":"        17","page":"6884-6891","citation":{"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>.","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>.","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>","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>","short":"T. Biktagirov, U. Gerstmann, W.G. Schmidt, Nanoscale 17 (2025) 6884–6891.","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>.","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} }"},"publication_identifier":{"issn":["2040-3364","2040-3372"]},"publication_status":"published","doi":"10.1039/d4nr03904a","date_updated":"2025-09-18T11:26:23Z","volume":17,"author":[{"last_name":"Biktagirov","id":"65612","full_name":"Biktagirov, Timur","first_name":"Timur"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"}],"status":"public","type":"journal_article","_id":"61356","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"},{"_id":"54","name":"TRR 142 - Project Area A"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168"},{"_id":"166","name":"TRR 142 - Subproject A11"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"429"}],"user_id":"16199"},{"publisher":"Verein zur Forderung des Open Access Publizierens in den Quantenwissenschaften","date_updated":"2025-09-18T13:22:26Z","date_created":"2025-02-05T12:57:37Z","author":[{"last_name":"Kopylov","full_name":"Kopylov, Denis A.","first_name":"Denis A."},{"first_name":"Torsten","last_name":"Meier","orcid":"0000-0001-8864-2072","id":"344","full_name":"Meier, Torsten"},{"first_name":"Polina R.","full_name":"Sharapova, Polina R.","id":"60286","last_name":"Sharapova"}],"volume":9,"title":"Theory of Multimode Squeezed Light Generation in Lossy Media","doi":"10.22331/q-2025-02-04-1621","publication_status":"published","publication_identifier":{"issn":["2521-327X"]},"year":"2025","citation":{"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>","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>.","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>.","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} }","short":"D.A. Kopylov, T. Meier, P.R. Sharapova, Quantum 9 (2025).","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>.","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>"},"intvolume":"         9","project":[{"name":"PhoQC: PhoQC: Photonisches Quantencomputing","_id":"266"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"58519","user_id":"16199","department":[{"_id":"15"},{"_id":"569"},{"_id":"170"},{"_id":"293"},{"_id":"35"},{"_id":"230"},{"_id":"623"},{"_id":"27"}],"article_number":"1621","language":[{"iso":"eng"}],"type":"journal_article","publication":"Quantum","abstract":[{"lang":"eng","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>"}],"status":"public"},{"publication":"The Journal of Chemical Physics","type":"journal_article","status":"public","abstract":[{"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.","lang":"eng"}],"department":[{"_id":"27"}],"user_id":"75963","_id":"62034","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"article_number":"132501","issue":"13","publication_identifier":{"issn":["0021-9606","1089-7690"]},"publication_status":"published","intvolume":"       163","citation":{"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>","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>.","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>.","short":"A. Katbashev, R. Schade, M. Laß, M. Müller, S. Grimme, A. Hansen, T. Kühne, The Journal of Chemical Physics 163 (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>.","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} }","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>"},"year":"2025","volume":163,"author":[{"first_name":"Abylay","last_name":"Katbashev","full_name":"Katbashev, Abylay"},{"last_name":"Schade","orcid":"0000-0002-6268-5397","id":"75963","full_name":"Schade, Robert","first_name":"Robert"},{"first_name":"Michael","orcid":"0000-0002-5708-7632","last_name":"Laß","id":"24135","full_name":"Laß, Michael"},{"full_name":"Müller, Marcel","last_name":"Müller","first_name":"Marcel"},{"full_name":"Grimme, Stefan","last_name":"Grimme","first_name":"Stefan"},{"full_name":"Hansen, Andreas","last_name":"Hansen","first_name":"Andreas"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"}],"date_created":"2025-11-01T00:41:50Z","date_updated":"2025-11-01T00:43:19Z","publisher":"AIP Publishing","doi":"10.1063/5.0271379","title":"Submatrix and GPU-accelerated implementation of density matrix tight-binding"},{"main_file_link":[{"open_access":"1"}],"doi":"10.1007/s11227-025-07063-7","date_updated":"2025-11-04T09:48:10Z","oa":"1","author":[{"first_name":"Markus","full_name":"Büttner, Markus","last_name":"Büttner"},{"first_name":"Christoph","last_name":"Alt","id":"100625","full_name":"Alt, Christoph"},{"first_name":"Tobias","full_name":"Kenter, Tobias","id":"3145","last_name":"Kenter"},{"first_name":"Harald","last_name":"Köstler","full_name":"Köstler, Harald"},{"first_name":"Christian","id":"16153","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl"},{"first_name":"Vadym","last_name":"Aizinger","full_name":"Aizinger, Vadym"}],"volume":81,"citation":{"ieee":"M. Büttner, C. Alt, T. Kenter, H. Köstler, C. Plessl, and V. Aizinger, “Analyzing performance portability for a SYCL implementation of the 2D shallow water equations,” <i>The Journal of Supercomputing</i>, vol. 81, no. 6, Art. no. 772, 2025, doi: <a href=\"https://doi.org/10.1007/s11227-025-07063-7\">10.1007/s11227-025-07063-7</a>.","chicago":"Büttner, Markus, Christoph Alt, Tobias Kenter, Harald Köstler, Christian Plessl, and Vadym Aizinger. “Analyzing Performance Portability for a SYCL Implementation of the 2D Shallow Water Equations.” <i>The Journal of Supercomputing</i> 81, no. 6 (2025). <a href=\"https://doi.org/10.1007/s11227-025-07063-7\">https://doi.org/10.1007/s11227-025-07063-7</a>.","ama":"Büttner M, Alt C, Kenter T, Köstler H, Plessl C, Aizinger V. Analyzing performance portability for a SYCL implementation of the 2D shallow water equations. <i>The Journal of Supercomputing</i>. 2025;81(6). doi:<a href=\"https://doi.org/10.1007/s11227-025-07063-7\">10.1007/s11227-025-07063-7</a>","bibtex":"@article{Büttner_Alt_Kenter_Köstler_Plessl_Aizinger_2025, title={Analyzing performance portability for a SYCL implementation of the 2D shallow water equations}, volume={81}, DOI={<a href=\"https://doi.org/10.1007/s11227-025-07063-7\">10.1007/s11227-025-07063-7</a>}, number={6772}, journal={The Journal of Supercomputing}, publisher={Springer Science and Business Media LLC}, author={Büttner, Markus and Alt, Christoph and Kenter, Tobias and Köstler, Harald and Plessl, Christian and Aizinger, Vadym}, year={2025} }","short":"M. Büttner, C. Alt, T. Kenter, H. Köstler, C. Plessl, V. Aizinger, The Journal of Supercomputing 81 (2025).","mla":"Büttner, Markus, et al. “Analyzing Performance Portability for a SYCL Implementation of the 2D Shallow Water Equations.” <i>The Journal of Supercomputing</i>, vol. 81, no. 6, 772, Springer Science and Business Media LLC, 2025, doi:<a href=\"https://doi.org/10.1007/s11227-025-07063-7\">10.1007/s11227-025-07063-7</a>.","apa":"Büttner, M., Alt, C., Kenter, T., Köstler, H., Plessl, C., &#38; Aizinger, V. (2025). Analyzing performance portability for a SYCL implementation of the 2D shallow water equations. <i>The Journal of Supercomputing</i>, <i>81</i>(6), Article 772. <a href=\"https://doi.org/10.1007/s11227-025-07063-7\">https://doi.org/10.1007/s11227-025-07063-7</a>"},"intvolume":"        81","publication_status":"published","publication_identifier":{"issn":["1573-0484"]},"article_number":"772","_id":"62064","user_id":"3145","department":[{"_id":"27"},{"_id":"518"}],"status":"public","type":"journal_article","title":"Analyzing performance portability for a SYCL implementation of the 2D shallow water equations","publisher":"Springer Science and Business Media LLC","date_created":"2025-11-04T09:37:50Z","year":"2025","quality_controlled":"1","issue":"6","language":[{"iso":"eng"}],"abstract":[{"text":"SYCL is an open standard for targeting heterogeneous hardware from C++. In this work, we evaluate a SYCL implementation for a discontinuous Galerkin discretization of the 2D shallow water equations targeting CPUs, GPUs, and also FPGAs. The discretization uses polynomial orders zero to two on unstructured triangular meshes. Separating memory accesses from the numerical code allow us to optimize data accesses for the target architecture. A performance analysis shows good portability across x86 and ARM CPUs, GPUs from different vendors, and even two variants of Intel Stratix 10 FPGAs. Measuring the energy to solution shows that GPUs yield an up to 10x higher energy efficiency in terms of degrees of freedom per joule compared to CPUs. With custom designed caches, FPGAs offer a meaningful complement to the other architectures with particularly good computational performance on smaller meshes. FPGAs with High Bandwidth Memory are less affected by bandwidth issues and have similar energy efficiency as latest generation CPUs.","lang":"eng"}],"publication":"The Journal of Supercomputing"},{"keyword":["Multi-FPGA","High-level Synthesis","oneAPI","FPGA"],"language":[{"iso":"eng"}],"publication":"Proceedings of the 13th International Workshop on OpenCL and SYCL","abstract":[{"lang":"eng","text":"In the context of high-performance computing (HPC) for distributed workloads, individual field-programmable gate arrays (FPGAs) need efficient ways to exchange data, which requires network infrastructure and software abstractions. Dedicated multi-FPGA clusters provide inter-FPGA networks for direct device to device communication. The oneAPI high-level synthesis toolchain offers I/O pipes to allow user kernels to interact with the networking ports of the FPGA board. In this work, we evaluate using oneAPI I/O pipes for direct FPGA-to-FPGA communication by scaling a SYCL implementation of a Jacobi solver on up to 25 FPGAs in the Noctua 2 cluster. We see good results in weak and strong scaling experiments."}],"publisher":"Association for Computing Machinery","date_created":"2025-11-04T09:45:23Z","title":"Evaluating oneAPI I/O Pipes in a Case Study of Scaling a SYCL Jacobi Solver to multiple FPGAs","quality_controlled":"1","year":"2025","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"62066","user_id":"3145","series_title":"IWOCL ’25","department":[{"_id":"27"},{"_id":"518"}],"type":"conference","status":"public","date_updated":"2025-11-04T09:47:26Z","oa":"1","author":[{"id":"100625","full_name":"Alt, Christoph","last_name":"Alt","first_name":"Christoph"},{"orcid":"0000-0001-5728-9982","last_name":"Plessl","full_name":"Plessl, Christian","id":"16153","first_name":"Christian"},{"first_name":"Tobias","full_name":"Kenter, Tobias","id":"3145","last_name":"Kenter"}],"main_file_link":[{"open_access":"1"}],"doi":"10.1145/3731125.3731131","publication_identifier":{"isbn":["9798400713606"]},"place":"New York, NY, USA","citation":{"chicago":"Alt, Christoph, Christian Plessl, and Tobias Kenter. “Evaluating OneAPI I/O Pipes in a Case Study of Scaling a SYCL Jacobi Solver to Multiple FPGAs.” In <i>Proceedings of the 13th International Workshop on OpenCL and SYCL</i>. IWOCL ’25. New York, NY, USA: Association for Computing Machinery, 2025. <a href=\"https://doi.org/10.1145/3731125.3731131\">https://doi.org/10.1145/3731125.3731131</a>.","ieee":"C. Alt, C. Plessl, and T. Kenter, “Evaluating oneAPI I/O Pipes in a Case Study of Scaling a SYCL Jacobi Solver to multiple FPGAs,” 2025, doi: <a href=\"https://doi.org/10.1145/3731125.3731131\">10.1145/3731125.3731131</a>.","ama":"Alt C, Plessl C, Kenter T. Evaluating oneAPI I/O Pipes in a Case Study of Scaling a SYCL Jacobi Solver to multiple FPGAs. In: <i>Proceedings of the 13th International Workshop on OpenCL and SYCL</i>. IWOCL ’25. Association for Computing Machinery; 2025. doi:<a href=\"https://doi.org/10.1145/3731125.3731131\">10.1145/3731125.3731131</a>","mla":"Alt, Christoph, et al. “Evaluating OneAPI I/O Pipes in a Case Study of Scaling a SYCL Jacobi Solver to Multiple FPGAs.” <i>Proceedings of the 13th International Workshop on OpenCL and SYCL</i>, Association for Computing Machinery, 2025, doi:<a href=\"https://doi.org/10.1145/3731125.3731131\">10.1145/3731125.3731131</a>.","short":"C. Alt, C. Plessl, T. Kenter, in: Proceedings of the 13th International Workshop on OpenCL and SYCL, Association for Computing Machinery, New York, NY, USA, 2025.","bibtex":"@inproceedings{Alt_Plessl_Kenter_2025, place={New York, NY, USA}, series={IWOCL ’25}, title={Evaluating oneAPI I/O Pipes in a Case Study of Scaling a SYCL Jacobi Solver to multiple FPGAs}, DOI={<a href=\"https://doi.org/10.1145/3731125.3731131\">10.1145/3731125.3731131</a>}, booktitle={Proceedings of the 13th International Workshop on OpenCL and SYCL}, publisher={Association for Computing Machinery}, author={Alt, Christoph and Plessl, Christian and Kenter, Tobias}, year={2025}, collection={IWOCL ’25} }","apa":"Alt, C., Plessl, C., &#38; Kenter, T. (2025). Evaluating oneAPI I/O Pipes in a Case Study of Scaling a SYCL Jacobi Solver to multiple FPGAs. <i>Proceedings of the 13th International Workshop on OpenCL and SYCL</i>. <a href=\"https://doi.org/10.1145/3731125.3731131\">https://doi.org/10.1145/3731125.3731131</a>"}},{"citation":{"short":"S. Sundriyal, M. Büttner, C. Alt, T. Kenter, V. Aizinger, in: 2025 IEEE High Performance Extreme Computing Conference (HPEC), IEEE, 2025.","mla":"Sundriyal, Shivam, et al. “Adaptive Spectral Block Floating Point for Discontinuous Galerkin Methods.” <i>2025 IEEE High Performance Extreme Computing Conference (HPEC)</i>, IEEE, 2025, doi:<a href=\"https://doi.org/10.1109/hpec67600.2025.11196195\">10.1109/hpec67600.2025.11196195</a>.","bibtex":"@inproceedings{Sundriyal_Büttner_Alt_Kenter_Aizinger_2025, title={Adaptive Spectral Block Floating Point for Discontinuous Galerkin Methods}, DOI={<a href=\"https://doi.org/10.1109/hpec67600.2025.11196195\">10.1109/hpec67600.2025.11196195</a>}, booktitle={2025 IEEE High Performance Extreme Computing Conference (HPEC)}, publisher={IEEE}, author={Sundriyal, Shivam and Büttner, Markus and Alt, Christoph and Kenter, Tobias and Aizinger, Vadym}, year={2025} }","apa":"Sundriyal, S., Büttner, M., Alt, C., Kenter, T., &#38; Aizinger, V. (2025). Adaptive Spectral Block Floating Point for Discontinuous Galerkin Methods. <i>2025 IEEE High Performance Extreme Computing Conference (HPEC)</i>. <a href=\"https://doi.org/10.1109/hpec67600.2025.11196195\">https://doi.org/10.1109/hpec67600.2025.11196195</a>","ama":"Sundriyal S, Büttner M, Alt C, Kenter T, Aizinger V. Adaptive Spectral Block Floating Point for Discontinuous Galerkin Methods. In: <i>2025 IEEE High Performance Extreme Computing Conference (HPEC)</i>. IEEE; 2025. doi:<a href=\"https://doi.org/10.1109/hpec67600.2025.11196195\">10.1109/hpec67600.2025.11196195</a>","ieee":"S. Sundriyal, M. Büttner, C. Alt, T. Kenter, and V. Aizinger, “Adaptive Spectral Block Floating Point for Discontinuous Galerkin Methods,” 2025, doi: <a href=\"https://doi.org/10.1109/hpec67600.2025.11196195\">10.1109/hpec67600.2025.11196195</a>.","chicago":"Sundriyal, Shivam, Markus Büttner, Christoph Alt, Tobias Kenter, and Vadym Aizinger. “Adaptive Spectral Block Floating Point for Discontinuous Galerkin Methods.” In <i>2025 IEEE High Performance Extreme Computing Conference (HPEC)</i>. IEEE, 2025. <a href=\"https://doi.org/10.1109/hpec67600.2025.11196195\">https://doi.org/10.1109/hpec67600.2025.11196195</a>."},"year":"2025","quality_controlled":"1","publication_status":"published","doi":"10.1109/hpec67600.2025.11196195","title":"Adaptive Spectral Block Floating Point for Discontinuous Galerkin Methods","author":[{"full_name":"Sundriyal, Shivam","last_name":"Sundriyal","first_name":"Shivam"},{"first_name":"Markus","last_name":"Büttner","full_name":"Büttner, Markus"},{"first_name":"Christoph","last_name":"Alt","full_name":"Alt, Christoph","id":"100625"},{"first_name":"Tobias","last_name":"Kenter","full_name":"Kenter, Tobias","id":"3145"},{"first_name":"Vadym","full_name":"Aizinger, Vadym","last_name":"Aizinger"}],"date_created":"2025-11-04T09:43:18Z","publisher":"IEEE","date_updated":"2025-11-04T09:48:46Z","status":"public","publication":"2025 IEEE High Performance Extreme Computing Conference (HPEC)","type":"conference","language":[{"iso":"eng"}],"department":[{"_id":"27"},{"_id":"518"}],"user_id":"3145","_id":"62065","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"publication":"Applied Physics Letters","type":"journal_article","abstract":[{"text":"<jats:p>Exciton polariton condensates are macroscopic coherent states in which topological excitations can be observed. In this work, we observe the excitation of the vortices and realize tuning the topological charge by manipulating the pumping configurations. Using a digital micromirror device, we constructed an annular pumping pattern where the inner and outer rings can be easily tuned. Both the number and the topological charge of the vortices can be changed by slightly tuning the inner ring position against the outer ring. The experimental results can be reproduced in theory by the Gross–Pitaevskii equation. Our work offers to generate and manipulate vortices in exciton polariton condensates using a straightforward optical method.</jats:p>","lang":"eng"}],"status":"public","_id":"62862","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"705"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","article_number":"121103","language":[{"iso":"eng"}],"publication_identifier":{"issn":["0003-6951","1077-3118"]},"publication_status":"published","issue":"12","year":"2025","intvolume":"       127","citation":{"ama":"Ai Q, Ma X, Barkhausen F, et al. Tuning polariton vortices in an asymmetric ring potential. <i>Applied Physics Letters</i>. 2025;127(12). doi:<a href=\"https://doi.org/10.1063/5.0287076\">10.1063/5.0287076</a>","ieee":"Q. Ai <i>et al.</i>, “Tuning polariton vortices in an asymmetric ring potential,” <i>Applied Physics Letters</i>, vol. 127, no. 12, Art. no. 121103, 2025, doi: <a href=\"https://doi.org/10.1063/5.0287076\">10.1063/5.0287076</a>.","chicago":"Ai, Qiang, Xuekai Ma, Franziska Barkhausen, Xiaokun Zhai, Chunzi Xing, Xinmiao Yang, Peilin Wang, et al. “Tuning Polariton Vortices in an Asymmetric Ring Potential.” <i>Applied Physics Letters</i> 127, no. 12 (2025). <a href=\"https://doi.org/10.1063/5.0287076\">https://doi.org/10.1063/5.0287076</a>.","mla":"Ai, Qiang, et al. “Tuning Polariton Vortices in an Asymmetric Ring Potential.” <i>Applied Physics Letters</i>, vol. 127, no. 12, 121103, AIP Publishing, 2025, doi:<a href=\"https://doi.org/10.1063/5.0287076\">10.1063/5.0287076</a>.","short":"Q. Ai, X. Ma, F. Barkhausen, X. Zhai, C. Xing, X. Yang, P. Wang, T. Liu, Y. Zhang, Y. Gu, P. Li, Z. Li, Z. Hatzopoulos, P.G. Savvidis, S. Schumacher, T. Gao, Applied Physics Letters 127 (2025).","bibtex":"@article{Ai_Ma_Barkhausen_Zhai_Xing_Yang_Wang_Liu_Zhang_Gu_et al._2025, title={Tuning polariton vortices in an asymmetric ring potential}, volume={127}, DOI={<a href=\"https://doi.org/10.1063/5.0287076\">10.1063/5.0287076</a>}, number={12121103}, journal={Applied Physics Letters}, publisher={AIP Publishing}, author={Ai, Qiang and Ma, Xuekai and Barkhausen, Franziska and Zhai, Xiaokun and Xing, Chunzi and Yang, Xinmiao and Wang, Peilin and Liu, Tianyu and Zhang, Yong and Gu, Yazhou and et al.}, year={2025} }","apa":"Ai, Q., Ma, X., Barkhausen, F., Zhai, X., Xing, C., Yang, X., Wang, P., Liu, T., Zhang, Y., Gu, Y., Li, P., Li, Z., Hatzopoulos, Z., Savvidis, P. G., Schumacher, S., &#38; Gao, T. (2025). Tuning polariton vortices in an asymmetric ring potential. <i>Applied Physics Letters</i>, <i>127</i>(12), Article 121103. <a href=\"https://doi.org/10.1063/5.0287076\">https://doi.org/10.1063/5.0287076</a>"},"publisher":"AIP Publishing","date_updated":"2025-12-04T12:27:02Z","volume":127,"author":[{"last_name":"Ai","full_name":"Ai, Qiang","first_name":"Qiang"},{"first_name":"Xuekai","full_name":"Ma, Xuekai","id":"59416","last_name":"Ma"},{"last_name":"Barkhausen","id":"63631","full_name":"Barkhausen, Franziska","first_name":"Franziska"},{"first_name":"Xiaokun","last_name":"Zhai","full_name":"Zhai, Xiaokun"},{"first_name":"Chunzi","full_name":"Xing, Chunzi","last_name":"Xing"},{"first_name":"Xinmiao","last_name":"Yang","full_name":"Yang, Xinmiao"},{"full_name":"Wang, Peilin","last_name":"Wang","first_name":"Peilin"},{"first_name":"Tianyu","full_name":"Liu, Tianyu","last_name":"Liu"},{"full_name":"Zhang, Yong","last_name":"Zhang","first_name":"Yong"},{"first_name":"Yazhou","last_name":"Gu","full_name":"Gu, Yazhou"},{"first_name":"Peigang","full_name":"Li, Peigang","last_name":"Li"},{"first_name":"Zhitong","last_name":"Li","full_name":"Li, Zhitong"},{"last_name":"Hatzopoulos","full_name":"Hatzopoulos, Zacharias","first_name":"Zacharias"},{"full_name":"Savvidis, Pavlos G.","last_name":"Savvidis","first_name":"Pavlos G."},{"first_name":"Stefan","full_name":"Schumacher, Stefan","id":"27271","orcid":"0000-0003-4042-4951","last_name":"Schumacher"},{"last_name":"Gao","full_name":"Gao, Tingge","first_name":"Tingge"}],"date_created":"2025-12-04T12:25:12Z","title":"Tuning polariton vortices in an asymmetric ring potential","doi":"10.1063/5.0287076"},{"publication":"Surface Science","type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"2"},{"_id":"230"},{"_id":"295"},{"_id":"790"},{"_id":"302"},{"_id":"429"},{"_id":"35"},{"_id":"170"},{"_id":"27"}],"user_id":"16199","_id":"60568","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"}],"language":[{"iso":"eng"}],"article_number":"122776","publication_identifier":{"issn":["0039-6028"]},"publication_status":"published","intvolume":"       760","citation":{"apa":"Bocchini, A., Kollmann, S., Gerstmann, U., Schmidt, W. G., &#38; Grundmeier, G. (2025). Phosphonic acid adsorption on &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si23.svg\" display=\"inline\" id=\"d1e564\"&#62;&#60;mml:mi&#62;α&#60;/mml:mi&#62;&#60;/mml:math&#62;-Bi&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si24.svg\" display=\"inline\" id=\"d1e569\"&#62;&#60;mml:msub&#62;&#60;mml:mrow/&#62;&#60;mml:mrow&#62;&#60;mml:mn&#62;2&#60;/mml:mn&#62;&#60;/mml:mrow&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62;O&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si25.svg\" display=\"inline\" id=\"d1e577\"&#62;&#60;mml:msub&#62;&#60;mml:mrow/&#62;&#60;mml:mrow&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;/mml:mrow&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62; surfaces. <i>Surface Science</i>, <i>760</i>, Article 122776. <a href=\"https://doi.org/10.1016/j.susc.2025.122776\">https://doi.org/10.1016/j.susc.2025.122776</a>","bibtex":"@article{Bocchini_Kollmann_Gerstmann_Schmidt_Grundmeier_2025, title={Phosphonic acid adsorption on &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si23.svg\" display=\"inline\" id=\"d1e564\"&#62;&#60;mml:mi&#62;α&#60;/mml:mi&#62;&#60;/mml:math&#62;-Bi&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si24.svg\" display=\"inline\" id=\"d1e569\"&#62;&#60;mml:msub&#62;&#60;mml:mrow/&#62;&#60;mml:mrow&#62;&#60;mml:mn&#62;2&#60;/mml:mn&#62;&#60;/mml:mrow&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62;O&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si25.svg\" display=\"inline\" id=\"d1e577\"&#62;&#60;mml:msub&#62;&#60;mml:mrow/&#62;&#60;mml:mrow&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;/mml:mrow&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62; surfaces}, volume={760}, DOI={<a href=\"https://doi.org/10.1016/j.susc.2025.122776\">10.1016/j.susc.2025.122776</a>}, number={122776}, journal={Surface Science}, publisher={Elsevier BV}, author={Bocchini, Adriana and Kollmann, S. and Gerstmann, Uwe and Schmidt, Wolf Gero and Grundmeier, Guido}, year={2025} }","mla":"Bocchini, Adriana, et al. “Phosphonic Acid Adsorption on &#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\" Altimg=\"si23.Svg\" Display=\"inline\" Id=\"d1e564\"&#62;&#60;mml:Mi&#62;α&#60;/Mml:Mi&#62;&#60;/Mml:Math&#62;-Bi&#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\" Altimg=\"si24.Svg\" Display=\"inline\" Id=\"d1e569\"&#62;&#60;mml:Msub&#62;&#60;mml:Mrow/&#62;&#60;mml:Mrow&#62;&#60;mml:Mn&#62;2&#60;/Mml:Mn&#62;&#60;/Mml:Mrow&#62;&#60;/Mml:Msub&#62;&#60;/Mml:Math&#62;O&#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\" Altimg=\"si25.Svg\" Display=\"inline\" Id=\"d1e577\"&#62;&#60;mml:Msub&#62;&#60;mml:Mrow/&#62;&#60;mml:Mrow&#62;&#60;mml:Mn&#62;3&#60;/Mml:Mn&#62;&#60;/Mml:Mrow&#62;&#60;/Mml:Msub&#62;&#60;/Mml:Math&#62; Surfaces.” <i>Surface Science</i>, vol. 760, 122776, Elsevier BV, 2025, doi:<a href=\"https://doi.org/10.1016/j.susc.2025.122776\">10.1016/j.susc.2025.122776</a>.","short":"A. Bocchini, S. Kollmann, U. Gerstmann, W.G. Schmidt, G. Grundmeier, Surface Science 760 (2025).","ama":"Bocchini A, Kollmann S, Gerstmann U, Schmidt WG, Grundmeier G. Phosphonic acid adsorption on &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si23.svg\" display=\"inline\" id=\"d1e564\"&#62;&#60;mml:mi&#62;α&#60;/mml:mi&#62;&#60;/mml:math&#62;-Bi&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si24.svg\" display=\"inline\" id=\"d1e569\"&#62;&#60;mml:msub&#62;&#60;mml:mrow/&#62;&#60;mml:mrow&#62;&#60;mml:mn&#62;2&#60;/mml:mn&#62;&#60;/mml:mrow&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62;O&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si25.svg\" display=\"inline\" id=\"d1e577\"&#62;&#60;mml:msub&#62;&#60;mml:mrow/&#62;&#60;mml:mrow&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;/mml:mrow&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62; surfaces. <i>Surface Science</i>. 2025;760. doi:<a href=\"https://doi.org/10.1016/j.susc.2025.122776\">10.1016/j.susc.2025.122776</a>","ieee":"A. Bocchini, S. Kollmann, U. Gerstmann, W. G. Schmidt, and G. Grundmeier, “Phosphonic acid adsorption on &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si23.svg\" display=\"inline\" id=\"d1e564\"&#62;&#60;mml:mi&#62;α&#60;/mml:mi&#62;&#60;/mml:math&#62;-Bi&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si24.svg\" display=\"inline\" id=\"d1e569\"&#62;&#60;mml:msub&#62;&#60;mml:mrow/&#62;&#60;mml:mrow&#62;&#60;mml:mn&#62;2&#60;/mml:mn&#62;&#60;/mml:mrow&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62;O&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si25.svg\" display=\"inline\" id=\"d1e577\"&#62;&#60;mml:msub&#62;&#60;mml:mrow/&#62;&#60;mml:mrow&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;/mml:mrow&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62; surfaces,” <i>Surface Science</i>, vol. 760, Art. no. 122776, 2025, doi: <a href=\"https://doi.org/10.1016/j.susc.2025.122776\">10.1016/j.susc.2025.122776</a>.","chicago":"Bocchini, Adriana, S. Kollmann, Uwe Gerstmann, Wolf Gero Schmidt, and Guido Grundmeier. “Phosphonic Acid Adsorption on &#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\" Altimg=\"si23.Svg\" Display=\"inline\" Id=\"d1e564\"&#62;&#60;mml:Mi&#62;α&#60;/Mml:Mi&#62;&#60;/Mml:Math&#62;-Bi&#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\" Altimg=\"si24.Svg\" Display=\"inline\" Id=\"d1e569\"&#62;&#60;mml:Msub&#62;&#60;mml:Mrow/&#62;&#60;mml:Mrow&#62;&#60;mml:Mn&#62;2&#60;/Mml:Mn&#62;&#60;/Mml:Mrow&#62;&#60;/Mml:Msub&#62;&#60;/Mml:Math&#62;O&#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\" Altimg=\"si25.Svg\" Display=\"inline\" Id=\"d1e577\"&#62;&#60;mml:Msub&#62;&#60;mml:Mrow/&#62;&#60;mml:Mrow&#62;&#60;mml:Mn&#62;3&#60;/Mml:Mn&#62;&#60;/Mml:Mrow&#62;&#60;/Mml:Msub&#62;&#60;/Mml:Math&#62; Surfaces.” <i>Surface Science</i> 760 (2025). <a href=\"https://doi.org/10.1016/j.susc.2025.122776\">https://doi.org/10.1016/j.susc.2025.122776</a>."},"year":"2025","volume":760,"author":[{"last_name":"Bocchini","orcid":"0000-0002-2134-3075","id":"58349","full_name":"Bocchini, Adriana","first_name":"Adriana"},{"full_name":"Kollmann, S.","last_name":"Kollmann","first_name":"S."},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"Guido","last_name":"Grundmeier","id":"194","full_name":"Grundmeier, Guido"}],"date_created":"2025-07-09T09:23:04Z","date_updated":"2025-12-05T13:34:10Z","publisher":"Elsevier BV","oa":"1","doi":"10.1016/j.susc.2025.122776","main_file_link":[{"open_access":"1","url":"https://doi.org/10.1016/j.susc.2025.122776"}],"title":"Phosphonic acid adsorption on <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si23.svg\" display=\"inline\" id=\"d1e564\"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si24.svg\" display=\"inline\" id=\"d1e569\"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si25.svg\" display=\"inline\" id=\"d1e577\"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> surfaces"}]