--- _id: '45361' abstract: - lang: eng 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. article_number: '109434202311776' article_type: original author: - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 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 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} }' 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.' 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. short: R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, The International Journal of High Performance Computing Applications (2023). date_created: 2023-05-30T09:19:09Z date_updated: 2023-08-02T15:04:53Z department: - _id: '27' - _id: '518' doi: 10.1177/10943420231177631 keyword: - Hardware and Architecture - Theoretical Computer Science - Software language: - iso: eng main_file_link: - open_access: '1' url: https://journals.sagepub.com/doi/10.1177/10943420231177631 oa: '1' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: The International Journal of High Performance Computing Applications publication_identifier: issn: - 1094-3420 - 1741-2846 publication_status: published publisher: SAGE Publications quality_controlled: '1' status: public title: Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics type: journal_article user_id: '75963' year: '2023' ... --- _id: '38041' 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." author: - first_name: Marius full_name: Meyer, Marius id: '40778' last_name: Meyer - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 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 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} }' 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. 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.' 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). date_created: 2023-01-23T08:40:42Z date_updated: 2023-07-28T08:02:05Z department: - _id: '27' - _id: '518' doi: 10.1145/3576200 keyword: - General Computer Science language: - iso: eng main_file_link: - open_access: '1' url: https://dl.acm.org/doi/10.1145/3576200 oa: '1' 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' - _id: '1' grant_number: '160364472' name: 'SFB 901: SFB 901' - _id: '14' grant_number: '160364472' name: 'SFB 901 - C2: SFB 901 - Subproject C2' publication: ACM Transactions on Reconfigurable Technology and Systems publication_identifier: issn: - 1936-7406 - 1936-7414 publication_status: published publisher: Association for Computing Machinery (ACM) quality_controlled: '1' status: public title: Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks type: journal_article user_id: '24135' year: '2023' ... --- _id: '46120' 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. author: - first_name: Lukas full_name: Mazur, Lukas id: '90492' last_name: Mazur orcid: ' 0000-0001-6304-7082' - first_name: Dennis full_name: Bollweg, Dennis last_name: Bollweg - first_name: David A. full_name: Clarke, David A. last_name: Clarke - first_name: Luis full_name: Altenkort, Luis last_name: Altenkort - first_name: Olaf full_name: Kaczmarek, Olaf last_name: Kaczmarek - first_name: Rasmus full_name: Larsen, Rasmus last_name: Larsen - first_name: Hai-Tao full_name: Shu, Hai-Tao last_name: Shu - first_name: Jishnu full_name: Goswami, Jishnu last_name: Goswami - first_name: Philipp full_name: Scior, Philipp last_name: Scior - first_name: Hauke full_name: Sandmeyer, Hauke last_name: Sandmeyer - first_name: Marius full_name: Neumann, Marius last_name: Neumann - first_name: Henrik full_name: Dick, Henrik last_name: Dick - first_name: Sajid full_name: Ali, Sajid last_name: Ali - first_name: Jangho full_name: Kim, Jangho last_name: Kim - first_name: Christian full_name: Schmidt, Christian last_name: Schmidt - first_name: Peter full_name: Petreczky, Peter last_name: Petreczky - first_name: Swagato full_name: Mukherjee, Swagato last_name: Mukherjee citation: 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' 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} }' 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.' 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.' 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.' 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). date_created: 2023-07-24T10:55:25Z date_updated: 2023-07-26T09:21:35Z department: - _id: '27' doi: 10.48550/ARXIV.2306.01098 language: - iso: eng publication: Computer Physics Communications status: public title: 'SIMULATeQCD: A simple multi-GPU lattice code for QCD calculations' type: journal_article user_id: '90492' year: '2023' ... --- _id: '46119' article_number: '014503' author: - first_name: Luis full_name: Altenkort, Luis last_name: Altenkort - first_name: Alexander M. full_name: Eller, Alexander M. last_name: Eller - first_name: Anthony full_name: Francis, Anthony last_name: Francis - first_name: Olaf full_name: Kaczmarek, Olaf last_name: Kaczmarek - first_name: Lukas full_name: Mazur, Lukas id: '90492' last_name: Mazur orcid: ' 0000-0001-6304-7082' - first_name: Guy D. full_name: Moore, Guy D. last_name: Moore - first_name: Hai-Tao full_name: Shu, Hai-Tao last_name: Shu citation: 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 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 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} }' 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. 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.' 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. short: L. Altenkort, A.M. Eller, A. Francis, O. Kaczmarek, L. Mazur, G.D. Moore, H.-T. Shu, Physical Review D 108 (2023). date_created: 2023-07-24T10:54:18Z date_updated: 2023-07-26T09:23:32Z department: - _id: '27' doi: 10.1103/physrevd.108.014503 intvolume: ' 108' issue: '1' language: - iso: eng publication: Physical Review D publication_identifier: issn: - 2470-0010 - 2470-0029 publication_status: published publisher: American Physical Society (APS) quality_controlled: '1' status: public title: Viscosity of pure-glue QCD from the lattice type: journal_article user_id: '90492' volume: 108 year: '2023' ... --- _id: '32234' author: - first_name: M full_name: Wojciechowski, M last_name: Wojciechowski citation: 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. 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} }' chicago: 'Wojciechowski, M. “Dataset for Random Uniform Distributions of 2D Circles and 3D Spheres.” Data Brief 43 (2022): 108318.' ieee: M. Wojciechowski, “Dataset for random uniform distributions of 2D circles and 3D spheres.,” Data Brief, vol. 43, p. 108318, 2022. mla: Wojciechowski, M. “Dataset for Random Uniform Distributions of 2D Circles and 3D Spheres.” Data Brief, vol. 43, 2022, p. 108318. short: M. Wojciechowski, Data Brief 43 (2022) 108318. date_created: 2022-06-28T06:53:33Z date_updated: 2022-06-28T06:54:00Z department: - _id: '27' external_id: pmid: - '35677623' intvolume: ' 43' language: - iso: eng page: '108318' pmid: '1' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Data Brief publication_identifier: issn: - 2352-3409 status: public title: Dataset for random uniform distributions of 2D circles and 3D spheres. type: journal_article user_id: '15278' volume: 43 year: '2022' ... --- _id: '27364' author: - first_name: Marius full_name: Meyer, Marius id: '40778' last_name: Meyer - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: ama: Meyer M, Kenter T, Plessl C. In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL. Journal of Parallel and Distributed Computing. Published online 2022. doi:10.1016/j.jpdc.2021.10.007 apa: Meyer, M., Kenter, T., & Plessl, C. (2022). In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL. Journal of Parallel and Distributed Computing. https://doi.org/10.1016/j.jpdc.2021.10.007 bibtex: '@article{Meyer_Kenter_Plessl_2022, title={In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL}, DOI={10.1016/j.jpdc.2021.10.007}, journal={Journal of Parallel and Distributed Computing}, author={Meyer, Marius and Kenter, Tobias and Plessl, Christian}, year={2022} }' chicago: Meyer, Marius, Tobias Kenter, and Christian Plessl. “In-Depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs Using OpenCL.” Journal of Parallel and Distributed Computing, 2022. https://doi.org/10.1016/j.jpdc.2021.10.007. ieee: 'M. Meyer, T. Kenter, and C. Plessl, “In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL,” Journal of Parallel and Distributed Computing, 2022, doi: 10.1016/j.jpdc.2021.10.007.' mla: Meyer, Marius, et al. “In-Depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs Using OpenCL.” Journal of Parallel and Distributed Computing, 2022, doi:10.1016/j.jpdc.2021.10.007. short: M. Meyer, T. Kenter, C. Plessl, Journal of Parallel and Distributed Computing (2022). date_created: 2021-11-10T14:36:27Z date_updated: 2023-09-26T10:26:56Z department: - _id: '27' - _id: '518' doi: 10.1016/j.jpdc.2021.10.007 language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Journal of Parallel and Distributed Computing publication_identifier: issn: - 0743-7315 publication_status: published quality_controlled: '1' status: public title: In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL type: journal_article user_id: '15278' year: '2022' ... --- _id: '46121' article_number: '094505' author: - first_name: Luis full_name: Altenkort, Luis last_name: Altenkort - first_name: Alexander M. full_name: Eller, Alexander M. last_name: Eller - first_name: O. full_name: Kaczmarek, O. last_name: Kaczmarek - first_name: Lukas full_name: Mazur, Lukas id: '90492' last_name: Mazur orcid: ' 0000-0001-6304-7082' - first_name: Guy D. full_name: Moore, Guy D. last_name: Moore - first_name: Hai-Tao full_name: Shu, Hai-Tao last_name: Shu citation: 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 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. 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.' 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. short: L. Altenkort, A.M. Eller, O. Kaczmarek, L. Mazur, G.D. Moore, H.-T. Shu, Physical Review D 105 (2022). date_created: 2023-07-24T10:58:37Z date_updated: 2023-07-26T09:23:17Z department: - _id: '27' doi: 10.1103/physrevd.105.094505 intvolume: ' 105' issue: '9' language: - iso: eng publication: Physical Review D publication_identifier: issn: - 2470-0010 - 2470-0029 publication_status: published publisher: American Physical Society (APS) quality_controlled: '1' status: public title: Lattice QCD noise reduction for bosonic correlators through blocking type: journal_article user_id: '90492' volume: 105 year: '2022' ... --- _id: '32183' author: - first_name: W full_name: Hou, W last_name: Hou - first_name: Y full_name: Yao, Y last_name: Yao - first_name: Y full_name: Li, Y last_name: Li - first_name: B full_name: Peng, B last_name: Peng - 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 - first_name: J full_name: Hu, J last_name: Hu 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). 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} }' 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). 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. 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. 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). date_created: 2022-06-27T09:43:47Z date_updated: 2022-06-27T12:49:59Z department: - _id: '27' intvolume: ' 16' issue: '1' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Frontiers of materials science publication_identifier: issn: - 2095-025x status: public title: Linearly shifting ferromagnetic resonance response of La0.7Sr0.3MnO3 thin film for body temperature sensors type: journal_article user_id: '15278' volume: 16 year: '2022' ... --- _id: '40523' abstract: - lang: eng 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. article_number: '1387' author: - first_name: B. full_name: Jonas, B. last_name: Jonas - first_name: Dirk Florian full_name: Heinze, Dirk Florian id: '10904' last_name: Heinze - first_name: E. full_name: Schöll, E. last_name: Schöll - first_name: P. full_name: Kallert, P. last_name: Kallert - first_name: T. full_name: Langer, T. last_name: Langer - first_name: S. full_name: Krehs, S. last_name: Krehs - first_name: A. full_name: Widhalm, A. last_name: Widhalm - first_name: Klaus full_name: Jöns, Klaus id: '85353' last_name: Jöns - first_name: Dirk full_name: Reuter, Dirk id: '37763' last_name: Reuter - first_name: Stefan full_name: Schumacher, Stefan id: '27271' last_name: Schumacher orcid: 0000-0003-4042-4951 - first_name: Artur full_name: Zrenner, Artur id: '606' last_name: Zrenner orcid: 0000-0002-5190-0944 citation: 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 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} }' 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.' 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. 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). date_created: 2023-01-27T13:41:42Z date_updated: 2023-04-20T15:18:31Z department: - _id: '15' - _id: '297' - _id: '230' - _id: '429' - _id: '27' - _id: '623' - _id: '170' - _id: '35' doi: 10.1038/s41467-022-28993-3 intvolume: ' 13' issue: '1' keyword: - General Physics and Astronomy - General Biochemistry - Genetics and Molecular Biology - General Chemistry - Multidisciplinary language: - iso: eng project: - _id: '53' name: 'TRR 142: TRR 142' - _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' publication: Nature Communications publication_identifier: issn: - 2041-1723 publication_status: published publisher: Springer Science and Business Media LLC status: public title: Nonlinear down-conversion in a single quantum dot type: journal_article user_id: '16199' volume: 13 year: '2022' ... --- _id: '33226' 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 author: - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Carsten full_name: Bauer, Carsten id: '90082' last_name: Bauer - first_name: Konstantin full_name: Tamoev, Konstantin id: '50177' last_name: Tamoev - first_name: Lukas full_name: Mazur, Lukas id: '90492' last_name: Mazur orcid: ' 0000-0001-6304-7082' - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne 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 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} }' 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.' 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. short: R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev. Research 4 (2022) 033160. date_created: 2022-08-29T14:07:01Z date_updated: 2023-08-02T15:04:22Z department: - _id: '27' - _id: '518' doi: 10.1103/PhysRevResearch.4.033160 intvolume: ' 4' language: - iso: eng main_file_link: - open_access: '1' url: https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.4.033160 oa: '1' page: '033160' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Phys. Rev. Research publication_status: published publisher: American Physical Society quality_controlled: '1' status: public title: Parallel quantum chemistry on noisy intermediate-scale quantum computers type: journal_article user_id: '75963' volume: 4 year: '2022' ...