[{"date_updated":"2023-07-26T09:21:35Z","_id":"46120","doi":"10.48550/ARXIV.2306.01098","type":"journal_article","year":"2023","citation":{"short":"L. Mazur, D. Bollweg, D.A. Clarke, L. Altenkort, O. Kaczmarek, R. Larsen, H.-T. Shu, J. Goswami, P. Scior, H. Sandmeyer, M. Neumann, H. Dick, S. Ali, J. Kim, C. Schmidt, P. Petreczky, S. Mukherjee, Computer Physics Communications (2023).","ieee":"L. Mazur et al., “SIMULATeQCD: A simple multi-GPU lattice code for QCD calculations,” Computer Physics Communications, 2023, doi: 10.48550/ARXIV.2306.01098.","ama":"Mazur L, Bollweg D, Clarke DA, et al. SIMULATeQCD: A simple multi-GPU lattice code for QCD calculations. Computer Physics Communications. Published online 2023. doi:10.48550/ARXIV.2306.01098","apa":"Mazur, L., Bollweg, D., Clarke, D. A., Altenkort, L., Kaczmarek, O., Larsen, R., Shu, H.-T., Goswami, J., Scior, P., Sandmeyer, H., Neumann, M., Dick, H., Ali, S., Kim, J., Schmidt, C., Petreczky, P., & Mukherjee, S. (2023). SIMULATeQCD: A simple multi-GPU lattice code for QCD calculations. Computer Physics Communications. https://doi.org/10.48550/ARXIV.2306.01098","chicago":"Mazur, Lukas, Dennis Bollweg, David A. Clarke, Luis Altenkort, Olaf Kaczmarek, Rasmus Larsen, Hai-Tao Shu, et al. “SIMULATeQCD: A Simple Multi-GPU Lattice Code for QCD Calculations.” Computer Physics Communications, 2023. https://doi.org/10.48550/ARXIV.2306.01098.","bibtex":"@article{Mazur_Bollweg_Clarke_Altenkort_Kaczmarek_Larsen_Shu_Goswami_Scior_Sandmeyer_et al._2023, title={SIMULATeQCD: A simple multi-GPU lattice code for QCD calculations}, DOI={10.48550/ARXIV.2306.01098}, journal={Computer Physics Communications}, author={Mazur, Lukas and Bollweg, Dennis and Clarke, David A. and Altenkort, Luis and Kaczmarek, Olaf and Larsen, Rasmus and Shu, Hai-Tao and Goswami, Jishnu and Scior, Philipp and Sandmeyer, Hauke and et al.}, year={2023} }","mla":"Mazur, Lukas, et al. “SIMULATeQCD: A Simple Multi-GPU Lattice Code for QCD Calculations.” Computer Physics Communications, 2023, doi:10.48550/ARXIV.2306.01098."},"language":[{"iso":"eng"}],"abstract":[{"lang":"eng","text":"The rise of exascale supercomputers has fueled competition among GPU vendors, driving lattice QCD developers to write code that supports multiple APIs. Moreover, new developments in algorithms and physics research require frequent updates to existing software. These challenges have to be balanced against constantly changing personnel. At the same time, there is a wide range of applications for HISQ fermions in QCD studies. This situation encourages the development of software featuring a HISQ action that is flexible, high-performing, open source, easy to use, and easy to adapt. In this technical paper, we explain the design strategy, provide implementation details, list available algorithms and modules, and show key performance indicators for SIMULATeQCD, a simple multi-GPU lattice code for large-scale QCD calculations, mainly developed and used by the HotQCD collaboration. The code is publicly available on GitHub."}],"title":"SIMULATeQCD: A simple multi-GPU lattice code for QCD calculations","user_id":"90492","author":[{"first_name":"Lukas","full_name":"Mazur, Lukas","orcid":" 0000-0001-6304-7082","last_name":"Mazur","id":"90492"},{"first_name":"Dennis","full_name":"Bollweg, Dennis","last_name":"Bollweg"},{"last_name":"Clarke","first_name":"David A.","full_name":"Clarke, David A."},{"last_name":"Altenkort","first_name":"Luis","full_name":"Altenkort, Luis"},{"first_name":"Olaf","full_name":"Kaczmarek, Olaf","last_name":"Kaczmarek"},{"full_name":"Larsen, Rasmus","first_name":"Rasmus","last_name":"Larsen"},{"full_name":"Shu, Hai-Tao","first_name":"Hai-Tao","last_name":"Shu"},{"last_name":"Goswami","first_name":"Jishnu","full_name":"Goswami, Jishnu"},{"full_name":"Scior, Philipp","first_name":"Philipp","last_name":"Scior"},{"last_name":"Sandmeyer","full_name":"Sandmeyer, Hauke","first_name":"Hauke"},{"last_name":"Neumann","full_name":"Neumann, Marius","first_name":"Marius"},{"last_name":"Dick","first_name":"Henrik","full_name":"Dick, Henrik"},{"last_name":"Ali","full_name":"Ali, Sajid","first_name":"Sajid"},{"full_name":"Kim, Jangho","first_name":"Jangho","last_name":"Kim"},{"full_name":"Schmidt, Christian","first_name":"Christian","last_name":"Schmidt"},{"first_name":"Peter","full_name":"Petreczky, Peter","last_name":"Petreczky"},{"full_name":"Mukherjee, Swagato","first_name":"Swagato","last_name":"Mukherjee"}],"department":[{"_id":"27"}],"publication":"Computer Physics Communications","status":"public","date_created":"2023-07-24T10:55:25Z"},{"user_id":"90492","volume":108,"status":"public","date_created":"2023-07-24T10:54:18Z","quality_controlled":"1","publisher":"American Physical Society (APS)","author":[{"last_name":"Altenkort","full_name":"Altenkort, Luis","first_name":"Luis"},{"first_name":"Alexander M.","full_name":"Eller, Alexander M.","last_name":"Eller"},{"last_name":"Francis","first_name":"Anthony","full_name":"Francis, Anthony"},{"last_name":"Kaczmarek","full_name":"Kaczmarek, Olaf","first_name":"Olaf"},{"last_name":"Mazur","id":"90492","first_name":"Lukas","orcid":" 0000-0001-6304-7082","full_name":"Mazur, Lukas"},{"first_name":"Guy D.","full_name":"Moore, Guy D.","last_name":"Moore"},{"last_name":"Shu","first_name":"Hai-Tao","full_name":"Shu, Hai-Tao"}],"publication":"Physical Review D","article_number":"014503","issue":"1","_id":"46119","intvolume":" 108","year":"2023","type":"journal_article","citation":{"short":"L. Altenkort, A.M. Eller, A. Francis, O. Kaczmarek, L. Mazur, G.D. Moore, H.-T. Shu, Physical Review D 108 (2023).","ieee":"L. Altenkort et al., “Viscosity of pure-glue QCD from the lattice,” Physical Review D, vol. 108, no. 1, Art. no. 014503, 2023, doi: 10.1103/physrevd.108.014503.","apa":"Altenkort, L., Eller, A. M., Francis, A., Kaczmarek, O., Mazur, L., Moore, G. D., & Shu, H.-T. (2023). Viscosity of pure-glue QCD from the lattice. Physical Review D, 108(1), Article 014503. https://doi.org/10.1103/physrevd.108.014503","ama":"Altenkort L, Eller AM, Francis A, et al. Viscosity of pure-glue QCD from the lattice. Physical Review D. 2023;108(1). doi:10.1103/physrevd.108.014503","chicago":"Altenkort, Luis, Alexander M. Eller, Anthony Francis, Olaf Kaczmarek, Lukas Mazur, Guy D. Moore, and Hai-Tao Shu. “Viscosity of Pure-Glue QCD from the Lattice.” Physical Review D 108, no. 1 (2023). https://doi.org/10.1103/physrevd.108.014503.","mla":"Altenkort, Luis, et al. “Viscosity of Pure-Glue QCD from the Lattice.” Physical Review D, vol. 108, no. 1, 014503, American Physical Society (APS), 2023, doi:10.1103/physrevd.108.014503.","bibtex":"@article{Altenkort_Eller_Francis_Kaczmarek_Mazur_Moore_Shu_2023, title={Viscosity of pure-glue QCD from the lattice}, volume={108}, DOI={10.1103/physrevd.108.014503}, number={1014503}, journal={Physical Review D}, publisher={American Physical Society (APS)}, author={Altenkort, Luis and Eller, Alexander M. and Francis, Anthony and Kaczmarek, Olaf and Mazur, Lukas and Moore, Guy D. and Shu, Hai-Tao}, year={2023} }"},"title":"Viscosity of pure-glue QCD from the lattice","publication_status":"published","publication_identifier":{"issn":["2470-0010","2470-0029"]},"department":[{"_id":"27"}],"doi":"10.1103/physrevd.108.014503","date_updated":"2023-07-26T09:23:32Z","language":[{"iso":"eng"}]},{"date_updated":"2023-07-28T08:02:05Z","oa":"1","doi":"10.1145/3576200","language":[{"iso":"eng"}],"title":"Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks","department":[{"_id":"27"},{"_id":"518"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"4","name":"SFB 901 - C: SFB 901 - Project Area C"},{"grant_number":"160364472","name":"SFB 901: SFB 901","_id":"1"},{"_id":"14","grant_number":"160364472","name":"SFB 901 - C2: SFB 901 - Subproject C2"}],"publication_identifier":{"issn":["1936-7406","1936-7414"]},"publication_status":"published","_id":"38041","main_file_link":[{"url":"https://dl.acm.org/doi/10.1145/3576200","open_access":"1"}],"type":"journal_article","year":"2023","citation":{"ama":"Meyer M, Kenter T, Plessl C. Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks. ACM Transactions on Reconfigurable Technology and Systems. Published online 2023. doi:10.1145/3576200","apa":"Meyer, M., Kenter, T., & Plessl, C. (2023). Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks. ACM Transactions on Reconfigurable Technology and Systems. https://doi.org/10.1145/3576200","chicago":"Meyer, Marius, Tobias Kenter, and Christian Plessl. “Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks.” ACM Transactions on Reconfigurable Technology and Systems, 2023. https://doi.org/10.1145/3576200.","bibtex":"@article{Meyer_Kenter_Plessl_2023, title={Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks}, DOI={10.1145/3576200}, journal={ACM Transactions on Reconfigurable Technology and Systems}, publisher={Association for Computing Machinery (ACM)}, author={Meyer, Marius and Kenter, Tobias and Plessl, Christian}, year={2023} }","mla":"Meyer, Marius, et al. “Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks.” ACM Transactions on Reconfigurable Technology and Systems, Association for Computing Machinery (ACM), 2023, doi:10.1145/3576200.","short":"M. Meyer, T. Kenter, C. Plessl, ACM Transactions on Reconfigurable Technology and Systems (2023).","ieee":"M. Meyer, T. Kenter, and C. Plessl, “Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks,” ACM Transactions on Reconfigurable Technology and Systems, 2023, doi: 10.1145/3576200."},"abstract":[{"lang":"eng","text":"While FPGA accelerator boards and their respective high-level design tools are maturing, there is still a lack of multi-FPGA applications, libraries, and not least, benchmarks and reference implementations towards sustained HPC usage of these devices. As in the early days of GPUs in HPC, for workloads that can reasonably be decoupled into loosely coupled working sets, multi-accelerator support can be achieved by using standard communication interfaces like MPI on the host side. However, for performance and productivity, some applications can profit from a tighter coupling of the accelerators. FPGAs offer unique opportunities here when extending the dataflow characteristics to their communication interfaces.\r\n In this work, we extend the HPCC FPGA benchmark suite by multi-FPGA support and three missing benchmarks that particularly characterize or stress inter-device communication: b_eff, PTRANS, and LINPACK. With all benchmarks implemented for current boards with Intel and Xilinx FPGAs, we established a baseline for multi-FPGA performance. Additionally, for the communication-centric benchmarks, we explored the potential of direct FPGA-to-FPGA communication with a circuit-switched inter-FPGA network that is currently only available for one of the boards. The evaluation with parallel execution on up to 26 FPGA boards makes use of one of the largest academic FPGA installations."}],"user_id":"24135","quality_controlled":"1","author":[{"id":"40778","last_name":"Meyer","full_name":"Meyer, Marius","first_name":"Marius"},{"id":"3145","last_name":"Kenter","full_name":"Kenter, Tobias","first_name":"Tobias"},{"last_name":"Plessl","id":"16153","first_name":"Christian","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982"}],"publisher":"Association for Computing Machinery (ACM)","publication":"ACM Transactions on Reconfigurable Technology and Systems","keyword":["General Computer Science"],"status":"public","date_created":"2023-01-23T08:40:42Z"},{"_id":"45361","article_number":"109434202311776","main_file_link":[{"url":"https://journals.sagepub.com/doi/10.1177/10943420231177631","open_access":"1"}],"year":"2023","citation":{"ama":"Schade R, Kenter T, Elgabarty H, Lass M, Kühne T, Plessl C. Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. The International Journal of High Performance Computing Applications. Published online 2023. doi:10.1177/10943420231177631","apa":"Schade, R., Kenter, T., Elgabarty, H., Lass, M., Kühne, T., & Plessl, C. (2023). Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. The International Journal of High Performance Computing Applications, Article 109434202311776. https://doi.org/10.1177/10943420231177631","short":"R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, The International Journal of High Performance Computing Applications (2023).","chicago":"Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Thomas Kühne, and Christian Plessl. “Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics.” The International Journal of High Performance Computing Applications, 2023. https://doi.org/10.1177/10943420231177631.","ieee":"R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, and C. Plessl, “Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics,” The International Journal of High Performance Computing Applications, Art. no. 109434202311776, 2023, doi: 10.1177/10943420231177631.","bibtex":"@article{Schade_Kenter_Elgabarty_Lass_Kühne_Plessl_2023, title={Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics}, DOI={10.1177/10943420231177631}, number={109434202311776}, journal={The International Journal of High Performance Computing Applications}, publisher={SAGE Publications}, author={Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2023} }","mla":"Schade, Robert, et al. “Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics.” The International Journal of High Performance Computing Applications, 109434202311776, SAGE Publications, 2023, doi:10.1177/10943420231177631."},"type":"journal_article","abstract":[{"text":" The non-orthogonal local submatrix method applied to electronic structure–based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32-mixed floating-point arithmetic when using 4400 NVIDIA A100 GPUs of the Perlmutter system. This is enabled by a modification of the original method that pushes the sustained fraction of the peak performance to about 80%. Example calculations are performed for SARS-CoV-2 spike proteins with up to 83 million atoms. ","lang":"eng"}],"article_type":"original","user_id":"75963","publication":"The International Journal of High Performance Computing Applications","keyword":["Hardware and Architecture","Theoretical Computer Science","Software"],"quality_controlled":"1","publisher":"SAGE Publications","author":[{"id":"75963","last_name":"Schade","full_name":"Schade, Robert","orcid":"0000-0002-6268-539","first_name":"Robert"},{"first_name":"Tobias","full_name":"Kenter, Tobias","last_name":"Kenter","id":"3145"},{"first_name":"Hossam","orcid":"0000-0002-4945-1481","full_name":"Elgabarty, Hossam","last_name":"Elgabarty","id":"60250"},{"last_name":"Lass","id":"24135","first_name":"Michael","full_name":"Lass, Michael","orcid":"0000-0002-5708-7632"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"},{"full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","first_name":"Christian","id":"16153","last_name":"Plessl"}],"date_created":"2023-05-30T09:19:09Z","status":"public","date_updated":"2023-08-02T15:04:53Z","doi":"10.1177/10943420231177631","oa":"1","language":[{"iso":"eng"}],"title":"Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics","department":[{"_id":"27"},{"_id":"518"}],"publication_status":"published","publication_identifier":{"issn":["1094-3420","1741-2846"]},"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"department":[{"_id":"27"}],"publication":"Frontiers of materials science","author":[{"last_name":"Hou","first_name":"W","full_name":"Hou, W"},{"full_name":"Yao, Y","first_name":"Y","last_name":"Yao"},{"first_name":"Y","full_name":"Li, Y","last_name":"Li"},{"last_name":"Peng","first_name":"B","full_name":"Peng, B"},{"first_name":"K","full_name":"Shi, K","last_name":"Shi"},{"first_name":"Z","full_name":"Zhou, Z","last_name":"Zhou"},{"first_name":"J","full_name":"Pan, J","last_name":"Pan"},{"first_name":"M","full_name":"Liu, M","last_name":"Liu"},{"last_name":"Hu","full_name":"Hu, J","first_name":"J"}],"volume":16,"publication_identifier":{"issn":["2095-025x"]},"date_created":"2022-06-27T09:43:47Z","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","title":"Linearly shifting ferromagnetic resonance response of La0.7Sr0.3MnO3 thin film for body temperature sensors","user_id":"15278","year":"2022","type":"journal_article","citation":{"ama":"Hou W, Yao Y, Li Y, et al. Linearly shifting ferromagnetic resonance response of La0.7Sr0.3MnO3 thin film for body temperature sensors. Frontiers of materials science. 2022;16(1).","apa":"Hou, W., Yao, Y., Li, Y., Peng, B., Shi, K., Zhou, Z., Pan, J., Liu, M., & Hu, J. (2022). Linearly shifting ferromagnetic resonance response of La0.7Sr0.3MnO3 thin film for body temperature sensors. Frontiers of Materials Science, 16(1).","chicago":"Hou, W, Y Yao, Y Li, B Peng, K Shi, Z Zhou, J Pan, M Liu, and J Hu. “Linearly Shifting Ferromagnetic Resonance Response of La0.7Sr0.3MnO3 Thin Film for Body Temperature Sensors.” Frontiers of Materials Science 16, no. 1 (2022).","mla":"Hou, W., et al. “Linearly Shifting Ferromagnetic Resonance Response of La0.7Sr0.3MnO3 Thin Film for Body Temperature Sensors.” Frontiers of Materials Science, vol. 16, no. 1, 2022.","bibtex":"@article{Hou_Yao_Li_Peng_Shi_Zhou_Pan_Liu_Hu_2022, title={Linearly shifting ferromagnetic resonance response of La0.7Sr0.3MnO3 thin film for body temperature sensors}, volume={16}, number={1}, journal={Frontiers of materials science}, author={Hou, W and Yao, Y and Li, Y and Peng, B and Shi, K and Zhou, Z and Pan, J and Liu, M and Hu, J}, year={2022} }","short":"W. Hou, Y. Yao, Y. Li, B. Peng, K. Shi, Z. Zhou, J. Pan, M. Liu, J. Hu, Frontiers of Materials Science 16 (2022).","ieee":"W. Hou et al., “Linearly shifting ferromagnetic resonance response of La0.7Sr0.3MnO3 thin film for body temperature sensors,” Frontiers of materials science, vol. 16, no. 1, 2022."},"language":[{"iso":"eng"}],"_id":"32183","intvolume":" 16","date_updated":"2022-06-27T12:49:59Z","issue":"1"},{"department":[{"_id":"27"}],"publication":"Data Brief","author":[{"last_name":"Wojciechowski","first_name":"M","full_name":"Wojciechowski, M"}],"volume":43,"publication_identifier":{"issn":["2352-3409"]},"date_created":"2022-06-28T06:53:33Z","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","external_id":{"pmid":["35677623"]},"title":"Dataset for random uniform distributions of 2D circles and 3D spheres.","user_id":"15278","pmid":"1","page":"108318","year":"2022","type":"journal_article","citation":{"ieee":"M. Wojciechowski, “Dataset for random uniform distributions of 2D circles and 3D spheres.,” Data Brief, vol. 43, p. 108318, 2022.","short":"M. Wojciechowski, Data Brief 43 (2022) 108318.","bibtex":"@article{Wojciechowski_2022, title={Dataset for random uniform distributions of 2D circles and 3D spheres.}, volume={43}, journal={Data Brief}, author={Wojciechowski, M}, year={2022}, pages={108318} }","mla":"Wojciechowski, M. “Dataset for Random Uniform Distributions of 2D Circles and 3D Spheres.” Data Brief, vol. 43, 2022, p. 108318.","chicago":"Wojciechowski, M. “Dataset for Random Uniform Distributions of 2D Circles and 3D Spheres.” Data Brief 43 (2022): 108318.","ama":"Wojciechowski M. Dataset for random uniform distributions of 2D circles and 3D spheres. Data Brief. 2022;43:108318.","apa":"Wojciechowski, M. (2022). Dataset for random uniform distributions of 2D circles and 3D spheres. Data Brief, 43, 108318."},"language":[{"iso":"eng"}],"_id":"32234","intvolume":" 43","date_updated":"2022-06-28T06:54:00Z"},{"abstract":[{"text":"AbstractTailored nanoscale quantum light sources, matching the specific needs of use cases, are crucial building blocks for photonic quantum technologies. Several different approaches to realize solid-state quantum emitters with high performance have been pursued and different concepts for energy tuning have been established. However, the properties of the emitted photons are always defined by the individual quantum emitter and can therefore not be controlled with full flexibility. Here we introduce an all-optical nonlinear method to tailor and control the single photon emission. We demonstrate a laser-controlled down-conversion process from an excited state of a semiconductor quantum three-level system. Based on this concept, we realize energy tuning and polarization control of the single photon emission with a control-laser field. Our results mark an important step towards tailored single photon emission from a photonic quantum system based on quantum optical principles.","lang":"eng"}],"user_id":"16199","author":[{"last_name":"Jonas","full_name":"Jonas, B.","first_name":"B."},{"id":"10904","last_name":"Heinze","full_name":"Heinze, Dirk Florian","first_name":"Dirk Florian"},{"last_name":"Schöll","full_name":"Schöll, E.","first_name":"E."},{"full_name":"Kallert, P.","first_name":"P.","last_name":"Kallert"},{"full_name":"Langer, T.","first_name":"T.","last_name":"Langer"},{"last_name":"Krehs","first_name":"S.","full_name":"Krehs, S."},{"last_name":"Widhalm","first_name":"A.","full_name":"Widhalm, A."},{"id":"85353","last_name":"Jöns","full_name":"Jöns, Klaus","first_name":"Klaus"},{"first_name":"Dirk","full_name":"Reuter, Dirk","last_name":"Reuter","id":"37763"},{"last_name":"Schumacher","id":"27271","first_name":"Stefan","orcid":"0000-0003-4042-4951","full_name":"Schumacher, Stefan"},{"last_name":"Zrenner","id":"606","first_name":"Artur","orcid":"0000-0002-5190-0944","full_name":"Zrenner, Artur"}],"publisher":"Springer Science and Business Media LLC","publication":"Nature Communications","keyword":["General Physics and Astronomy","General Biochemistry","Genetics and Molecular Biology","General Chemistry","Multidisciplinary"],"volume":13,"status":"public","date_created":"2023-01-27T13:41:42Z","_id":"40523","intvolume":" 13","article_number":"1387","issue":"1","citation":{"bibtex":"@article{Jonas_Heinze_Schöll_Kallert_Langer_Krehs_Widhalm_Jöns_Reuter_Schumacher_et al._2022, title={Nonlinear down-conversion in a single quantum dot}, volume={13}, DOI={10.1038/s41467-022-28993-3}, number={11387}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Jonas, B. and Heinze, Dirk Florian and Schöll, E. and Kallert, P. and Langer, T. and Krehs, S. and Widhalm, A. and Jöns, Klaus and Reuter, Dirk and Schumacher, Stefan and et al.}, year={2022} }","mla":"Jonas, B., et al. “Nonlinear Down-Conversion in a Single Quantum Dot.” Nature Communications, vol. 13, no. 1, 1387, Springer Science and Business Media LLC, 2022, doi:10.1038/s41467-022-28993-3.","ama":"Jonas B, Heinze DF, Schöll E, et al. Nonlinear down-conversion in a single quantum dot. Nature Communications. 2022;13(1). doi:10.1038/s41467-022-28993-3","apa":"Jonas, B., Heinze, D. F., Schöll, E., Kallert, P., Langer, T., Krehs, S., Widhalm, A., Jöns, K., Reuter, D., Schumacher, S., & Zrenner, A. (2022). Nonlinear down-conversion in a single quantum dot. Nature Communications, 13(1), Article 1387. https://doi.org/10.1038/s41467-022-28993-3","chicago":"Jonas, B., Dirk Florian Heinze, E. Schöll, P. Kallert, T. Langer, S. Krehs, A. Widhalm, et al. “Nonlinear Down-Conversion in a Single Quantum Dot.” Nature Communications 13, no. 1 (2022). https://doi.org/10.1038/s41467-022-28993-3.","ieee":"B. Jonas et al., “Nonlinear down-conversion in a single quantum dot,” Nature Communications, vol. 13, no. 1, Art. no. 1387, 2022, doi: 10.1038/s41467-022-28993-3.","short":"B. Jonas, D.F. Heinze, E. Schöll, P. Kallert, T. Langer, S. Krehs, A. Widhalm, K. Jöns, D. Reuter, S. Schumacher, A. Zrenner, Nature Communications 13 (2022)."},"type":"journal_article","year":"2022","title":"Nonlinear down-conversion in a single quantum dot","department":[{"_id":"15"},{"_id":"297"},{"_id":"230"},{"_id":"429"},{"_id":"27"},{"_id":"623"},{"_id":"170"},{"_id":"35"}],"publication_status":"published","publication_identifier":{"issn":["2041-1723"]},"project":[{"name":"TRR 142: TRR 142","_id":"53"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"_id":"60","name":"TRR 142 - A03: TRR 142 - Subproject A03"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_updated":"2023-04-20T15:18:31Z","doi":"10.1038/s41467-022-28993-3","language":[{"iso":"eng"}]},{"publication_identifier":{"issn":["2470-0010","2470-0029"]},"publication_status":"published","department":[{"_id":"27"}],"title":"Lattice QCD noise reduction for bosonic correlators through blocking","language":[{"iso":"eng"}],"doi":"10.1103/physrevd.105.094505","date_updated":"2023-07-26T09:23:17Z","volume":105,"date_created":"2023-07-24T10:58:37Z","status":"public","publication":"Physical Review D","quality_controlled":"1","publisher":"American Physical Society (APS)","author":[{"first_name":"Luis","full_name":"Altenkort, Luis","last_name":"Altenkort"},{"last_name":"Eller","first_name":"Alexander M.","full_name":"Eller, Alexander M."},{"last_name":"Kaczmarek","first_name":"O.","full_name":"Kaczmarek, O."},{"id":"90492","last_name":"Mazur","full_name":"Mazur, Lukas","orcid":" 0000-0001-6304-7082","first_name":"Lukas"},{"full_name":"Moore, Guy D.","first_name":"Guy D.","last_name":"Moore"},{"full_name":"Shu, Hai-Tao","first_name":"Hai-Tao","last_name":"Shu"}],"user_id":"90492","type":"journal_article","citation":{"mla":"Altenkort, Luis, et al. “Lattice QCD Noise Reduction for Bosonic Correlators through Blocking.” Physical Review D, vol. 105, no. 9, 094505, American Physical Society (APS), 2022, doi:10.1103/physrevd.105.094505.","bibtex":"@article{Altenkort_Eller_Kaczmarek_Mazur_Moore_Shu_2022, title={Lattice QCD noise reduction for bosonic correlators through blocking}, volume={105}, DOI={10.1103/physrevd.105.094505}, number={9094505}, journal={Physical Review D}, publisher={American Physical Society (APS)}, author={Altenkort, Luis and Eller, Alexander M. and Kaczmarek, O. and Mazur, Lukas and Moore, Guy D. and Shu, Hai-Tao}, year={2022} }","chicago":"Altenkort, Luis, Alexander M. Eller, O. Kaczmarek, Lukas Mazur, Guy D. Moore, and Hai-Tao Shu. “Lattice QCD Noise Reduction for Bosonic Correlators through Blocking.” Physical Review D 105, no. 9 (2022). https://doi.org/10.1103/physrevd.105.094505.","ama":"Altenkort L, Eller AM, Kaczmarek O, Mazur L, Moore GD, Shu H-T. Lattice QCD noise reduction for bosonic correlators through blocking. Physical Review D. 2022;105(9). doi:10.1103/physrevd.105.094505","apa":"Altenkort, L., Eller, A. M., Kaczmarek, O., Mazur, L., Moore, G. D., & Shu, H.-T. (2022). Lattice QCD noise reduction for bosonic correlators through blocking. Physical Review D, 105(9), Article 094505. https://doi.org/10.1103/physrevd.105.094505","ieee":"L. Altenkort, A. M. Eller, O. Kaczmarek, L. Mazur, G. D. Moore, and H.-T. Shu, “Lattice QCD noise reduction for bosonic correlators through blocking,” Physical Review D, vol. 105, no. 9, Art. no. 094505, 2022, doi: 10.1103/physrevd.105.094505.","short":"L. Altenkort, A.M. Eller, O. Kaczmarek, L. Mazur, G.D. Moore, H.-T. Shu, Physical Review D 105 (2022)."},"year":"2022","article_number":"094505","issue":"9","intvolume":" 105","_id":"46121"},{"department":[{"_id":"27"},{"_id":"518"}],"publication_status":"published","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"title":"Parallel quantum chemistry on noisy intermediate-scale quantum computers","language":[{"iso":"eng"}],"date_updated":"2023-08-02T15:04:22Z","doi":"10.1103/PhysRevResearch.4.033160","oa":"1","publication":"Phys. Rev. Research","author":[{"last_name":"Schade","id":"75963","first_name":"Robert","full_name":"Schade, Robert","orcid":"0000-0002-6268-539"},{"id":"90082","last_name":"Bauer","full_name":"Bauer, Carsten","first_name":"Carsten"},{"last_name":"Tamoev","id":"50177","first_name":"Konstantin","full_name":"Tamoev, Konstantin"},{"last_name":"Mazur","id":"90492","first_name":"Lukas","orcid":" 0000-0001-6304-7082","full_name":"Mazur, Lukas"},{"last_name":"Plessl","id":"16153","first_name":"Christian","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"}],"publisher":"American Physical Society","quality_controlled":"1","volume":4,"date_created":"2022-08-29T14:07:01Z","status":"public","abstract":[{"lang":"eng","text":"A parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory (RDMFT) formulation of the electronic structure problem. For that purpose, the density-matrix functional of the full system is decomposed into an indirectly coupled sum of density-matrix functionals for all its subsystems using the adaptive cluster approximation to RDMFT. The approximations involved in the decomposition and the adaptive cluster approximation itself can be systematically converged to the exact result. The solutions for the density-matrix functionals of the effective subsystems involves a constrained minimization over many-particle states that are approximated by parametrized trial states on the quantum computer similarly to the variational quantum eigensolver. The independence of the density-matrix functionals of the effective subsystems introduces a new level of parallelization and allows for the computational treatment of much larger molecules on a quantum computer with a given qubit count. In addition, for the proposed algorithm techniques are presented to reduce the qubit count, the number of quantum programs, as well as its depth. The evaluation of a density-matrix functional as the essential part of our approach is demonstrated for Hubbard-like systems on IBM quantum computers based on superconducting transmon qubits."}],"article_type":"original","user_id":"75963","main_file_link":[{"url":"https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.4.033160","open_access":"1"}],"page":"033160","year":"2022","type":"journal_article","citation":{"ama":"Schade R, Bauer C, Tamoev K, Mazur L, Plessl C, Kühne T. Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys Rev Research. 2022;4:033160. doi:10.1103/PhysRevResearch.4.033160","apa":"Schade, R., Bauer, C., Tamoev, K., Mazur, L., Plessl, C., & Kühne, T. (2022). Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys. Rev. Research, 4, 033160. https://doi.org/10.1103/PhysRevResearch.4.033160","short":"R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev. Research 4 (2022) 033160.","chicago":"Schade, Robert, Carsten Bauer, Konstantin Tamoev, Lukas Mazur, Christian Plessl, and Thomas Kühne. “Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers.” Phys. Rev. Research 4 (2022): 033160. https://doi.org/10.1103/PhysRevResearch.4.033160.","ieee":"R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, and T. Kühne, “Parallel quantum chemistry on noisy intermediate-scale quantum computers,” Phys. Rev. Research, vol. 4, p. 033160, 2022, doi: 10.1103/PhysRevResearch.4.033160.","bibtex":"@article{Schade_Bauer_Tamoev_Mazur_Plessl_Kühne_2022, title={Parallel quantum chemistry on noisy intermediate-scale quantum computers}, volume={4}, DOI={10.1103/PhysRevResearch.4.033160}, journal={Phys. Rev. Research}, publisher={American Physical Society}, author={Schade, Robert and Bauer, Carsten and Tamoev, Konstantin and Mazur, Lukas and Plessl, Christian and Kühne, Thomas}, year={2022}, pages={033160} }","mla":"Schade, Robert, et al. “Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers.” Phys. Rev. Research, vol. 4, American Physical Society, 2022, p. 033160, doi:10.1103/PhysRevResearch.4.033160."},"intvolume":" 4","_id":"33226"},{"date_created":"2022-10-11T08:17:02Z","status":"public","volume":111,"publication":"Parallel Computing","keyword":["Artificial Intelligence","Computer Graphics and Computer-Aided Design","Computer Networks and Communications","Hardware and Architecture","Theoretical Computer Science","Software"],"author":[{"last_name":"Schade","id":"75963","first_name":"Robert","full_name":"Schade, Robert","orcid":"0000-0002-6268-539"},{"first_name":"Tobias","full_name":"Kenter, Tobias","last_name":"Kenter","id":"3145"},{"id":"60250","last_name":"Elgabarty","orcid":"0000-0002-4945-1481","full_name":"Elgabarty, Hossam","first_name":"Hossam"},{"id":"24135","last_name":"Lass","orcid":"0000-0002-5708-7632","full_name":"Lass, Michael","first_name":"Michael"},{"last_name":"Schütt","first_name":"Ole","full_name":"Schütt, Ole"},{"last_name":"Lazzaro","full_name":"Lazzaro, Alfio","first_name":"Alfio"},{"last_name":"Pabst","full_name":"Pabst, Hans","first_name":"Hans"},{"last_name":"Mohr","first_name":"Stephan","full_name":"Mohr, Stephan"},{"first_name":"Jürg","full_name":"Hutter, Jürg","last_name":"Hutter"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"},{"full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","first_name":"Christian","id":"16153","last_name":"Plessl"}],"publisher":"Elsevier BV","quality_controlled":"1","user_id":"75963","citation":{"ieee":"R. Schade et al., “Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms,” Parallel Computing, vol. 111, Art. no. 102920, 2022, doi: 10.1016/j.parco.2022.102920.","short":"R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022).","mla":"Schade, Robert, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing, vol. 111, 102920, Elsevier BV, 2022, doi:10.1016/j.parco.2022.102920.","bibtex":"@article{Schade_Kenter_Elgabarty_Lass_Schütt_Lazzaro_Pabst_Mohr_Hutter_Kühne_et al._2022, title={Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms}, volume={111}, DOI={10.1016/j.parco.2022.102920}, number={102920}, journal={Parallel Computing}, publisher={Elsevier BV}, author={Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Schütt, Ole and Lazzaro, Alfio and Pabst, Hans and Mohr, Stephan and Hutter, Jürg and Kühne, Thomas and et al.}, year={2022} }","chicago":"Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing 111 (2022). https://doi.org/10.1016/j.parco.2022.102920.","ama":"Schade R, Kenter T, Elgabarty H, et al. Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing. 2022;111. doi:10.1016/j.parco.2022.102920","apa":"Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst, H., Mohr, S., Hutter, J., Kühne, T., & Plessl, C. (2022). Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing, 111, Article 102920. https://doi.org/10.1016/j.parco.2022.102920"},"year":"2022","type":"journal_article","main_file_link":[{"url":"https://www.sciencedirect.com/science/article/pii/S0167819122000242","open_access":"1"}],"article_number":"102920","intvolume":" 111","_id":"33684","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"publication_identifier":{"issn":["0167-8191"]},"publication_status":"published","department":[{"_id":"613"},{"_id":"27"},{"_id":"518"}],"title":"Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms","language":[{"iso":"eng"}],"oa":"1","doi":"10.1016/j.parco.2022.102920","date_updated":"2023-08-02T15:03:55Z"}]