--- _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: '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: '45893' author: - first_name: Tim full_name: Hansmeier, Tim id: '49992' last_name: Hansmeier orcid: 0000-0003-1377-3339 - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Marius full_name: Meyer, Marius id: '40778' last_name: Meyer - first_name: Heinrich full_name: Riebler, Heinrich id: '8961' last_name: Riebler - first_name: Marco full_name: Platzner, Marco id: '398' last_name: Platzner - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: ama: 'Hansmeier T, Kenter T, Meyer M, Riebler H, Platzner M, Plessl C. Compute Centers I: Heterogeneous Execution Environments. In: Haake C-J, Meyer auf der Heide F, Platzner M, Wachsmuth H, Wehrheim H, eds. On-The-Fly Computing -- Individualized IT-Services in Dynamic Markets. Vol 412. Verlagsschriftenreihe des Heinz Nixdorf Instituts. Heinz Nixdorf Institut, Universität Paderborn; 2023:165-182. doi:10.5281/zenodo.8068642' apa: 'Hansmeier, T., Kenter, T., Meyer, M., Riebler, H., Platzner, M., & Plessl, C. (2023). Compute Centers I: Heterogeneous Execution Environments. In C.-J. Haake, F. Meyer auf der Heide, M. Platzner, H. Wachsmuth, & H. Wehrheim (Eds.), On-The-Fly Computing -- Individualized IT-services in dynamic markets (Vol. 412, pp. 165–182). Heinz Nixdorf Institut, Universität Paderborn. https://doi.org/10.5281/zenodo.8068642' bibtex: '@inbook{Hansmeier_Kenter_Meyer_Riebler_Platzner_Plessl_2023, place={Paderborn}, series={Verlagsschriftenreihe des Heinz Nixdorf Instituts}, title={Compute Centers I: Heterogeneous Execution Environments}, volume={412}, DOI={10.5281/zenodo.8068642}, booktitle={On-The-Fly Computing -- Individualized IT-services in dynamic markets}, publisher={Heinz Nixdorf Institut, Universität Paderborn}, author={Hansmeier, Tim and Kenter, Tobias and Meyer, Marius and Riebler, Heinrich and Platzner, Marco and Plessl, Christian}, editor={Haake, Claus-Jochen and Meyer auf der Heide, Friedhelm and Platzner, Marco and Wachsmuth, Henning and Wehrheim, Heike}, year={2023}, pages={165–182}, collection={Verlagsschriftenreihe des Heinz Nixdorf Instituts} }' chicago: 'Hansmeier, Tim, Tobias Kenter, Marius Meyer, Heinrich Riebler, Marco Platzner, and Christian Plessl. “Compute Centers I: Heterogeneous Execution Environments.” In On-The-Fly Computing -- Individualized IT-Services in Dynamic Markets, edited by Claus-Jochen Haake, Friedhelm Meyer auf der Heide, Marco Platzner, Henning Wachsmuth, and Heike Wehrheim, 412:165–82. Verlagsschriftenreihe Des Heinz Nixdorf Instituts. Paderborn: Heinz Nixdorf Institut, Universität Paderborn, 2023. https://doi.org/10.5281/zenodo.8068642.' ieee: 'T. Hansmeier, T. Kenter, M. Meyer, H. Riebler, M. Platzner, and C. Plessl, “Compute Centers I: Heterogeneous Execution Environments,” in On-The-Fly Computing -- Individualized IT-services in dynamic markets, vol. 412, C.-J. Haake, F. Meyer auf der Heide, M. Platzner, H. Wachsmuth, and H. Wehrheim, Eds. Paderborn: Heinz Nixdorf Institut, Universität Paderborn, 2023, pp. 165–182.' mla: 'Hansmeier, Tim, et al. “Compute Centers I: Heterogeneous Execution Environments.” On-The-Fly Computing -- Individualized IT-Services in Dynamic Markets, edited by Claus-Jochen Haake et al., vol. 412, Heinz Nixdorf Institut, Universität Paderborn, 2023, pp. 165–82, doi:10.5281/zenodo.8068642.' short: 'T. Hansmeier, T. Kenter, M. Meyer, H. Riebler, M. Platzner, C. Plessl, in: C.-J. Haake, F. Meyer auf der Heide, M. Platzner, H. Wachsmuth, H. Wehrheim (Eds.), On-The-Fly Computing -- Individualized IT-Services in Dynamic Markets, Heinz Nixdorf Institut, Universität Paderborn, Paderborn, 2023, pp. 165–182.' date_created: 2023-07-07T08:15:45Z date_updated: 2023-07-28T09:38:14Z ddc: - '004' department: - _id: '7' - _id: '27' - _id: '518' doi: 10.5281/zenodo.8068642 editor: - first_name: Claus-Jochen full_name: Haake, Claus-Jochen last_name: Haake - first_name: Friedhelm full_name: Meyer auf der Heide, Friedhelm last_name: Meyer auf der Heide - first_name: Marco full_name: Platzner, Marco last_name: Platzner - first_name: Henning full_name: Wachsmuth, Henning last_name: Wachsmuth - first_name: Heike full_name: Wehrheim, Heike last_name: Wehrheim file: - access_level: open_access content_type: application/pdf creator: florida date_created: 2023-07-07T08:15:35Z date_updated: 2023-07-07T11:17:33Z file_id: '45894' file_name: C2-Chapter-SFB-Buch-Final.pdf file_size: 2288788 relation: main_file file_date_updated: 2023-07-07T11:17:33Z has_accepted_license: '1' intvolume: ' 412' language: - iso: eng oa: '1' page: 165-182 place: Paderborn project: - _id: '1' grant_number: '160364472' name: 'SFB 901: SFB 901: On-The-Fly Computing - Individualisierte IT-Dienstleistungen in dynamischen Märkten ' - _id: '4' name: 'SFB 901 - C: SFB 901 - Project Area C' - _id: '14' grant_number: '160364472' name: 'SFB 901 - C2: SFB 901 - On-The-Fly Compute Centers I: Heterogene Ausführungsumgebungen (Subproject C2)' publication: On-The-Fly Computing -- Individualized IT-services in dynamic markets publisher: Heinz Nixdorf Institut, Universität Paderborn series_title: Verlagsschriftenreihe des Heinz Nixdorf Instituts status: public title: 'Compute Centers I: Heterogeneous Execution Environments' type: book_chapter user_id: '3145' volume: 412 year: '2023' ... --- _id: '46190' author: - first_name: Jan-Oliver full_name: Opdenhövel, Jan-Oliver last_name: Opdenhövel - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter citation: ama: 'Opdenhövel J-O, Plessl C, Kenter T. Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation. In: Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies. ACM; 2023. doi:10.1145/3597031.3597050' apa: Opdenhövel, J.-O., Plessl, C., & Kenter, T. (2023). Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation. Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies. https://doi.org/10.1145/3597031.3597050 bibtex: '@inproceedings{Opdenhövel_Plessl_Kenter_2023, title={Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation}, DOI={10.1145/3597031.3597050}, booktitle={Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies}, publisher={ACM}, author={Opdenhövel, Jan-Oliver and Plessl, Christian and Kenter, Tobias}, year={2023} }' chicago: Opdenhövel, Jan-Oliver, Christian Plessl, and Tobias Kenter. “Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation.” In Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies. ACM, 2023. https://doi.org/10.1145/3597031.3597050. ieee: 'J.-O. Opdenhövel, C. Plessl, and T. Kenter, “Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation,” 2023, doi: 10.1145/3597031.3597050.' mla: Opdenhövel, Jan-Oliver, et al. “Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation.” Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies, ACM, 2023, doi:10.1145/3597031.3597050. short: 'J.-O. Opdenhövel, C. Plessl, T. Kenter, in: Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies, ACM, 2023.' date_created: 2023-07-28T09:49:23Z date_updated: 2023-07-28T09:58:06Z department: - _id: '27' - _id: '518' doi: 10.1145/3597031.3597050 language: - iso: eng main_file_link: - open_access: '1' url: https://dl.acm.org/doi/pdf/10.1145/3597031.3597050 oa: '1' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies publication_status: published publisher: ACM quality_controlled: '1' status: public title: Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation type: conference user_id: '3145' year: '2023' ... --- _id: '46188' author: - first_name: Jennifer full_name: Faj, Jennifer id: '78722' last_name: Faj - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Sara full_name: Faghih-Naini, Sara last_name: Faghih-Naini - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Vadym full_name: Aizinger, Vadym last_name: Aizinger citation: ama: 'Faj J, Kenter T, Faghih-Naini S, Plessl C, Aizinger V. Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured Meshes. In: Proceedings of the Platform for Advanced Scientific Computing Conference. ACM; 2023. doi:10.1145/3592979.3593407' apa: Faj, J., Kenter, T., Faghih-Naini, S., Plessl, C., & Aizinger, V. (2023). Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured Meshes. Proceedings of the Platform for Advanced Scientific Computing Conference. https://doi.org/10.1145/3592979.3593407 bibtex: '@inproceedings{Faj_Kenter_Faghih-Naini_Plessl_Aizinger_2023, title={Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured Meshes}, DOI={10.1145/3592979.3593407}, booktitle={Proceedings of the Platform for Advanced Scientific Computing Conference}, publisher={ACM}, author={Faj, Jennifer and Kenter, Tobias and Faghih-Naini, Sara and Plessl, Christian and Aizinger, Vadym}, year={2023} }' chicago: Faj, Jennifer, Tobias Kenter, Sara Faghih-Naini, Christian Plessl, and Vadym Aizinger. “Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured Meshes.” In Proceedings of the Platform for Advanced Scientific Computing Conference. ACM, 2023. https://doi.org/10.1145/3592979.3593407. ieee: 'J. Faj, T. Kenter, S. Faghih-Naini, C. Plessl, and V. Aizinger, “Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured Meshes,” 2023, doi: 10.1145/3592979.3593407.' mla: Faj, Jennifer, et al. “Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured Meshes.” Proceedings of the Platform for Advanced Scientific Computing Conference, ACM, 2023, doi:10.1145/3592979.3593407. short: 'J. Faj, T. Kenter, S. Faghih-Naini, C. Plessl, V. Aizinger, in: Proceedings of the Platform for Advanced Scientific Computing Conference, ACM, 2023.' date_created: 2023-07-28T09:42:14Z date_updated: 2023-07-28T09:48:19Z department: - _id: '27' - _id: '518' doi: 10.1145/3592979.3593407 language: - iso: eng main_file_link: - open_access: '1' url: https://dl.acm.org/doi/pdf/10.1145/3592979.3593407 oa: '1' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Proceedings of the Platform for Advanced Scientific Computing Conference publication_status: published publisher: ACM quality_controlled: '1' status: public title: Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured Meshes type: conference user_id: '3145' year: '2023' ... --- _id: '46189' author: - first_name: Charles full_name: Prouveur, Charles last_name: Prouveur - first_name: Matthieu full_name: Haefele, Matthieu last_name: Haefele - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Nils full_name: Voss, Nils last_name: Voss citation: ama: 'Prouveur C, Haefele M, Kenter T, Voss N. FPGA Acceleration for HPC Supercapacitor Simulations. In: Proceedings of the Platform for Advanced Scientific Computing Conference. ACM; 2023. doi:10.1145/3592979.3593419' apa: Prouveur, C., Haefele, M., Kenter, T., & Voss, N. (2023). FPGA Acceleration for HPC Supercapacitor Simulations. Proceedings of the Platform for Advanced Scientific Computing Conference. https://doi.org/10.1145/3592979.3593419 bibtex: '@inproceedings{Prouveur_Haefele_Kenter_Voss_2023, title={FPGA Acceleration for HPC Supercapacitor Simulations}, DOI={10.1145/3592979.3593419}, booktitle={Proceedings of the Platform for Advanced Scientific Computing Conference}, publisher={ACM}, author={Prouveur, Charles and Haefele, Matthieu and Kenter, Tobias and Voss, Nils}, year={2023} }' chicago: Prouveur, Charles, Matthieu Haefele, Tobias Kenter, and Nils Voss. “FPGA Acceleration for HPC Supercapacitor Simulations.” In Proceedings of the Platform for Advanced Scientific Computing Conference. ACM, 2023. https://doi.org/10.1145/3592979.3593419. ieee: 'C. Prouveur, M. Haefele, T. Kenter, and N. Voss, “FPGA Acceleration for HPC Supercapacitor Simulations,” 2023, doi: 10.1145/3592979.3593419.' mla: Prouveur, Charles, et al. “FPGA Acceleration for HPC Supercapacitor Simulations.” Proceedings of the Platform for Advanced Scientific Computing Conference, ACM, 2023, doi:10.1145/3592979.3593419. short: 'C. Prouveur, M. Haefele, T. Kenter, N. Voss, in: Proceedings of the Platform for Advanced Scientific Computing Conference, ACM, 2023.' date_created: 2023-07-28T09:46:25Z date_updated: 2023-07-28T09:58:16Z department: - _id: '27' - _id: '518' doi: 10.1145/3592979.3593419 language: - iso: eng main_file_link: - open_access: '1' url: https://dl.acm.org/doi/pdf/10.1145/3592979.3593419 oa: '1' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Proceedings of the Platform for Advanced Scientific Computing Conference publication_status: published publisher: ACM quality_controlled: '1' status: public title: FPGA Acceleration for HPC Supercapacitor Simulations type: conference user_id: '3145' year: '2023' ... --- _id: '43228' abstract: - lang: eng text: "The computation of electron repulsion integrals (ERIs) over Gaussian-type orbitals (GTOs) is a challenging problem in quantum-mechanics-based atomistic simulations. In practical simulations, several trillions of ERIs may have to be\r\ncomputed for every time step.\r\nIn this work, we investigate FPGAs as accelerators for the ERI computation. We use template parameters, here within the Intel oneAPI tool flow, to create customized designs for 256 different ERI quartet classes, based on their orbitals. To maximize data reuse, all intermediates are buffered in FPGA on-chip memory with customized layout. The pre-calculation of intermediates also helps to overcome data dependencies caused by multi-dimensional recurrence\r\nrelations. The involved loop structures are partially or even fully unrolled for high throughput of FPGA kernels. Furthermore, a lossy compression algorithm utilizing arbitrary bitwidth integers is integrated in the FPGA kernels. To our\r\nbest knowledge, this is the first work on ERI computation on FPGAs that supports more than just the single most basic quartet class. Also, the integration of ERI computation and compression it a novelty that is not even covered by CPU or GPU libraries so far.\r\nOur evaluation shows that using 16-bit integer for the ERI compression, the fastest FPGA kernels exceed the performance of 10 GERIS ($10 \\times 10^9$ ERIs per second) on one Intel Stratix 10 GX 2800 FPGA, with maximum absolute errors around $10^{-7}$ - $10^{-5}$ Hartree. The measured throughput can be accurately explained by a performance model. The FPGA kernels deployed on 2 FPGAs outperform similar computations using the widely used libint reference on a two-socket server with 40 Xeon Gold 6148 CPU cores of the same process technology by factors up to 6.0x and on a new two-socket server with 128 EPYC 7713 CPU cores by up to 1.9x." author: - first_name: Xin full_name: Wu, Xin id: '77439' last_name: Wu - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - 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: 'Wu X, Kenter T, Schade R, Kühne T, Plessl C. Computing and Compressing Electron Repulsion Integrals on FPGAs. In: 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM). ; 2023:162-173. doi:10.1109/FCCM57271.2023.00026' apa: Wu, X., Kenter, T., Schade, R., Kühne, T., & Plessl, C. (2023). Computing and Compressing Electron Repulsion Integrals on FPGAs. 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 162–173. https://doi.org/10.1109/FCCM57271.2023.00026 bibtex: '@inproceedings{Wu_Kenter_Schade_Kühne_Plessl_2023, title={Computing and Compressing Electron Repulsion Integrals on FPGAs}, DOI={10.1109/FCCM57271.2023.00026}, booktitle={2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM)}, author={Wu, Xin and Kenter, Tobias and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2023}, pages={162–173} }' chicago: Wu, Xin, Tobias Kenter, Robert Schade, Thomas Kühne, and Christian Plessl. “Computing and Compressing Electron Repulsion Integrals on FPGAs.” In 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 162–73, 2023. https://doi.org/10.1109/FCCM57271.2023.00026. ieee: 'X. Wu, T. Kenter, R. Schade, T. Kühne, and C. Plessl, “Computing and Compressing Electron Repulsion Integrals on FPGAs,” in 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 2023, pp. 162–173, doi: 10.1109/FCCM57271.2023.00026.' mla: Wu, Xin, et al. “Computing and Compressing Electron Repulsion Integrals on FPGAs.” 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 2023, pp. 162–73, doi:10.1109/FCCM57271.2023.00026. short: 'X. Wu, T. Kenter, R. Schade, T. Kühne, C. Plessl, in: 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 2023, pp. 162–173.' date_created: 2023-03-30T11:15:40Z date_updated: 2023-08-02T15:05:42Z department: - _id: '27' - _id: '518' doi: 10.1109/FCCM57271.2023.00026 external_id: arxiv: - '2303.13632' language: - iso: eng main_file_link: - url: https://ieeexplore.ieee.org/document/10171537 page: 162-173 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM) quality_controlled: '1' status: public title: Computing and Compressing Electron Repulsion Integrals on FPGAs type: conference user_id: '75963' year: '2023' ... --- _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: '50172' abstract: - lang: eng text: "Viscous hydrodynamics serves as a successful mesoscopic description of the\r\nQuark-Gluon Plasma produced in relativistic heavy-ion collisions. In order to\r\ninvestigate, how such an effective description emerges from the underlying\r\nmicroscopic dynamics we calculate the hydrodynamic and non-hydrodynamic modes\r\nof linear response in the sound channel from a first-principle calculation in\r\nkinetic theory. We do this with a new approach wherein we discretize the\r\ncollision kernel to directly calculate eigenvalues and eigenmodes of the\r\nevolution operator. This allows us to study the Green's functions at any point\r\nin the complex frequency space. Our study focuses on scalar theory with quartic\r\ninteraction and we find that the analytic structure of Green's functions in the\r\ncomplex plane is far more complicated than just poles or cuts which is a first\r\nstep towards an equivalent study in QCD kinetic theory." author: - first_name: Stephan full_name: Ochsenfeld, Stephan last_name: Ochsenfeld - first_name: Sören full_name: Schlichting, Sören last_name: Schlichting citation: ama: Ochsenfeld S, Schlichting S. Hydrodynamic and Non-hydrodynamic Excitations in Kinetic Theory -- A  Numerical Analysis in Scalar Field Theory. arXiv:230804491. Published online 2023. apa: Ochsenfeld, S., & Schlichting, S. (2023). Hydrodynamic and Non-hydrodynamic Excitations in Kinetic Theory -- A  Numerical Analysis in Scalar Field Theory. In arXiv:2308.04491. bibtex: '@article{Ochsenfeld_Schlichting_2023, title={Hydrodynamic and Non-hydrodynamic Excitations in Kinetic Theory -- A  Numerical Analysis in Scalar Field Theory}, journal={arXiv:2308.04491}, author={Ochsenfeld, Stephan and Schlichting, Sören}, year={2023} }' chicago: Ochsenfeld, Stephan, and Sören Schlichting. “Hydrodynamic and Non-Hydrodynamic Excitations in Kinetic Theory -- A  Numerical Analysis in Scalar Field Theory.” ArXiv:2308.04491, 2023. ieee: S. Ochsenfeld and S. Schlichting, “Hydrodynamic and Non-hydrodynamic Excitations in Kinetic Theory -- A  Numerical Analysis in Scalar Field Theory,” arXiv:2308.04491. 2023. mla: Ochsenfeld, Stephan, and Sören Schlichting. “Hydrodynamic and Non-Hydrodynamic Excitations in Kinetic Theory -- A  Numerical Analysis in Scalar Field Theory.” ArXiv:2308.04491, 2023. short: S. Ochsenfeld, S. Schlichting, ArXiv:2308.04491 (2023). date_created: 2024-01-04T08:47:38Z date_updated: 2024-01-04T08:47:47Z department: - _id: '27' external_id: arxiv: - '2308.04491' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2308.04491 status: public title: Hydrodynamic and Non-hydrodynamic Excitations in Kinetic Theory -- A Numerical Analysis in Scalar Field Theory type: preprint user_id: '67287' year: '2023' ... --- _id: '50221' abstract: - lang: eng text: "Memory Gym presents a suite of 2D partially observable environments, namely\r\nMortar Mayhem, Mystery Path, and Searing Spotlights, designed to benchmark\r\nmemory capabilities in decision-making agents. These environments, originally\r\nwith finite tasks, are expanded into innovative, endless formats, mirroring the\r\nescalating challenges of cumulative memory games such as ``I packed my bag''.\r\nThis progression in task design shifts the focus from merely assessing sample\r\nefficiency to also probing the levels of memory effectiveness in dynamic,\r\nprolonged scenarios. To address the gap in available memory-based Deep\r\nReinforcement Learning baselines, we introduce an implementation that\r\nintegrates Transformer-XL (TrXL) with Proximal Policy Optimization. This\r\napproach utilizes TrXL as a form of episodic memory, employing a sliding window\r\ntechnique. Our comparative study between the Gated Recurrent Unit (GRU) and\r\nTrXL reveals varied performances across different settings. TrXL, on the finite\r\nenvironments, demonstrates superior sample efficiency in Mystery Path and\r\noutperforms in Mortar Mayhem. However, GRU is more efficient on Searing\r\nSpotlights. Most notably, in all endless tasks, GRU makes a remarkable\r\nresurgence, consistently outperforming TrXL by significant margins. Website and\r\nSource Code: https://github.com/MarcoMeter/endless-memory-gym/" author: - first_name: Marco full_name: Pleines, Marco last_name: Pleines - first_name: Matthias full_name: Pallasch, Matthias last_name: Pallasch - first_name: Frank full_name: Zimmer, Frank last_name: Zimmer - first_name: Mike full_name: Preuss, Mike last_name: Preuss citation: ama: 'Pleines M, Pallasch M, Zimmer F, Preuss M. Memory Gym: Towards Endless Tasks to Benchmark Memory Capabilities of  Agents. arXiv:230917207. Published online 2023.' apa: 'Pleines, M., Pallasch, M., Zimmer, F., & Preuss, M. (2023). Memory Gym: Towards Endless Tasks to Benchmark Memory Capabilities of  Agents. In arXiv:2309.17207.' bibtex: '@article{Pleines_Pallasch_Zimmer_Preuss_2023, title={Memory Gym: Towards Endless Tasks to Benchmark Memory Capabilities of  Agents}, journal={arXiv:2309.17207}, author={Pleines, Marco and Pallasch, Matthias and Zimmer, Frank and Preuss, Mike}, year={2023} }' chicago: 'Pleines, Marco, Matthias Pallasch, Frank Zimmer, and Mike Preuss. “Memory Gym: Towards Endless Tasks to Benchmark Memory Capabilities of  Agents.” ArXiv:2309.17207, 2023.' ieee: 'M. Pleines, M. Pallasch, F. Zimmer, and M. Preuss, “Memory Gym: Towards Endless Tasks to Benchmark Memory Capabilities of  Agents,” arXiv:2309.17207. 2023.' mla: 'Pleines, Marco, et al. “Memory Gym: Towards Endless Tasks to Benchmark Memory Capabilities of  Agents.” ArXiv:2309.17207, 2023.' short: M. Pleines, M. Pallasch, F. Zimmer, M. Preuss, ArXiv:2309.17207 (2023). date_created: 2024-01-05T12:38:42Z date_updated: 2024-01-05T12:39:50Z department: - _id: '27' external_id: arxiv: - '2309.17207' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2309.17207 status: public title: 'Memory Gym: Towards Endless Tasks to Benchmark Memory Capabilities of Agents' type: preprint user_id: '67287' year: '2023' ... --- _id: '46191' author: - first_name: Christoph full_name: Alt, Christoph id: '100625' last_name: Alt - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Sara full_name: Faghih-Naini, Sara last_name: Faghih-Naini - first_name: Jennifer full_name: Faj, Jennifer id: '78722' last_name: Faj - first_name: Jan-Oliver full_name: Opdenhövel, Jan-Oliver last_name: Opdenhövel - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Vadym full_name: Aizinger, Vadym last_name: Aizinger - first_name: Jan full_name: Hönig, Jan last_name: Hönig - first_name: Harald full_name: Köstler, Harald last_name: Köstler citation: ama: 'Alt C, Kenter T, Faghih-Naini S, et al. Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline. In: Lecture Notes in Computer Science. Springer Nature Switzerland; 2023. doi:10.1007/978-3-031-32041-5_5' apa: 'Alt, C., Kenter, T., Faghih-Naini, S., Faj, J., Opdenhövel, J.-O., Plessl, C., Aizinger, V., Hönig, J., & Köstler, H. (2023). Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline. In Lecture Notes in Computer Science. Springer Nature Switzerland. https://doi.org/10.1007/978-3-031-32041-5_5' bibtex: '@inbook{Alt_Kenter_Faghih-Naini_Faj_Opdenhövel_Plessl_Aizinger_Hönig_Köstler_2023, place={Cham}, title={Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline}, DOI={10.1007/978-3-031-32041-5_5}, booktitle={Lecture Notes in Computer Science}, publisher={Springer Nature Switzerland}, author={Alt, Christoph and Kenter, Tobias and Faghih-Naini, Sara and Faj, Jennifer and Opdenhövel, Jan-Oliver and Plessl, Christian and Aizinger, Vadym and Hönig, Jan and Köstler, Harald}, year={2023} }' chicago: 'Alt, Christoph, Tobias Kenter, Sara Faghih-Naini, Jennifer Faj, Jan-Oliver Opdenhövel, Christian Plessl, Vadym Aizinger, Jan Hönig, and Harald Köstler. “Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline.” In Lecture Notes in Computer Science. Cham: Springer Nature Switzerland, 2023. https://doi.org/10.1007/978-3-031-32041-5_5.' ieee: 'C. Alt et al., “Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline,” in Lecture Notes in Computer Science, Cham: Springer Nature Switzerland, 2023.' mla: 'Alt, Christoph, et al. “Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline.” Lecture Notes in Computer Science, Springer Nature Switzerland, 2023, doi:10.1007/978-3-031-32041-5_5.' short: 'C. Alt, T. Kenter, S. Faghih-Naini, J. Faj, J.-O. Opdenhövel, C. Plessl, V. Aizinger, J. Hönig, H. Köstler, in: Lecture Notes in Computer Science, Springer Nature Switzerland, Cham, 2023.' date_created: 2023-07-28T09:53:21Z date_updated: 2024-01-22T09:58:49Z department: - _id: '27' - _id: '518' doi: 10.1007/978-3-031-32041-5_5 language: - iso: eng place: Cham project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Lecture Notes in Computer Science publication_identifier: isbn: - '9783031320408' - '9783031320415' issn: - 0302-9743 - 1611-3349 publication_status: published publisher: Springer Nature Switzerland quality_controlled: '1' status: public title: 'Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline' type: book_chapter user_id: '3145' year: '2023' ... --- _id: '43439' abstract: - lang: eng text: "This preprint makes the claim of having computed the $9^{th}$ Dedekind\r\nNumber. This was done by building an efficient FPGA Accelerator for the core\r\noperation of the process, and parallelizing it on the Noctua 2 Supercluster at\r\nPaderborn University. The resulting value is\r\n286386577668298411128469151667598498812366. This value can be verified in two\r\nsteps. We have made the data file containing the 490M results available, each\r\nof which can be verified separately on CPU, and the whole file sums to our\r\nproposed value." author: - first_name: Lennart full_name: Van Hirtum, Lennart last_name: Van Hirtum - first_name: Patrick full_name: De Causmaecker, Patrick last_name: De Causmaecker - first_name: Jens full_name: Goemaere, Jens last_name: Goemaere - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Heinrich full_name: Riebler, Heinrich id: '8961' last_name: Riebler - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 citation: ama: Van Hirtum L, De Causmaecker P, Goemaere J, et al. A computation of D(9) using FPGA Supercomputing. arXiv:230403039. Published online 2023. apa: Van Hirtum, L., De Causmaecker, P., Goemaere, J., Kenter, T., Riebler, H., Lass, M., & Plessl, C. (2023). A computation of D(9) using FPGA Supercomputing. In arXiv:2304.03039. bibtex: '@article{Van Hirtum_De Causmaecker_Goemaere_Kenter_Riebler_Lass_Plessl_2023, title={A computation of D(9) using FPGA Supercomputing}, journal={arXiv:2304.03039}, author={Van Hirtum, Lennart and De Causmaecker, Patrick and Goemaere, Jens and Kenter, Tobias and Riebler, Heinrich and Lass, Michael and Plessl, Christian}, year={2023} }' chicago: Van Hirtum, Lennart, Patrick De Causmaecker, Jens Goemaere, Tobias Kenter, Heinrich Riebler, Michael Lass, and Christian Plessl. “A Computation of D(9) Using FPGA Supercomputing.” ArXiv:2304.03039, 2023. ieee: L. Van Hirtum et al., “A computation of D(9) using FPGA Supercomputing,” arXiv:2304.03039. 2023. mla: Van Hirtum, Lennart, et al. “A Computation of D(9) Using FPGA Supercomputing.” ArXiv:2304.03039, 2023. short: L. Van Hirtum, P. De Causmaecker, J. Goemaere, T. Kenter, H. Riebler, M. Lass, C. Plessl, ArXiv:2304.03039 (2023). date_created: 2023-04-08T11:05:29Z date_updated: 2024-01-22T09:56:42Z department: - _id: '27' - _id: '518' external_id: arxiv: - '2304.03039' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2304.03039 status: public title: A computation of D(9) using FPGA Supercomputing type: preprint user_id: '3145' year: '2023' ... --- _id: '32177' abstract: - lang: eng text: "We investigate the early time development of the anisotropic transverse flow\r\nand spatial eccentricities of a fireball with various particle-based transport\r\napproaches using a fixed initial condition. In numerical simulations ranging\r\nfrom the quasi-collisionless case to the hydrodynamic regime, we find that the\r\nonset of $v_n$ and of related measures of anisotropic flow can be described\r\nwith a simple power-law ansatz, with an exponent that depends on the amount of\r\nrescatterings in the system. In the few-rescatterings regime we perform\r\nsemi-analytical calculations, based on a systematic expansion in powers of time\r\nand the cross section, which can reproduce the numerical findings." author: - first_name: Nicolas full_name: Borghini, Nicolas last_name: Borghini - first_name: Marc full_name: Borrell, Marc last_name: Borrell - first_name: Hendrik full_name: Roch, Hendrik last_name: Roch citation: ama: Borghini N, Borrell M, Roch H. Early time behavior of spatial and momentum anisotropies in kinetic  theory across different Knudsen numbers. arXiv:220113294. Published online 2022. apa: Borghini, N., Borrell, M., & Roch, H. (2022). Early time behavior of spatial and momentum anisotropies in kinetic  theory across different Knudsen numbers. In arXiv:2201.13294. bibtex: '@article{Borghini_Borrell_Roch_2022, title={Early time behavior of spatial and momentum anisotropies in kinetic  theory across different Knudsen numbers}, journal={arXiv:2201.13294}, author={Borghini, Nicolas and Borrell, Marc and Roch, Hendrik}, year={2022} }' chicago: Borghini, Nicolas, Marc Borrell, and Hendrik Roch. “Early Time Behavior of Spatial and Momentum Anisotropies in Kinetic  Theory across Different Knudsen Numbers.” ArXiv:2201.13294, 2022. ieee: N. Borghini, M. Borrell, and H. Roch, “Early time behavior of spatial and momentum anisotropies in kinetic  theory across different Knudsen numbers,” arXiv:2201.13294. 2022. mla: Borghini, Nicolas, et al. “Early Time Behavior of Spatial and Momentum Anisotropies in Kinetic  Theory across Different Knudsen Numbers.” ArXiv:2201.13294, 2022. short: N. Borghini, M. Borrell, H. Roch, ArXiv:2201.13294 (2022). date_created: 2022-06-27T09:08:04Z date_updated: 2022-06-27T09:35:53Z department: - _id: '27' external_id: arxiv: - '2201.13294' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2201.13294 status: public title: Early time behavior of spatial and momentum anisotropies in kinetic theory across different Knudsen numbers type: preprint user_id: '67287' year: '2022' ... --- _id: '32178' abstract: - lang: eng text: "We test the ability of the \"escape mechanism\" to create the anisotropic flow\r\nobserved in high-energy nuclear collisions. We compare the flow harmonics $v_n$\r\nin the few-rescatterings regime from two types of transport simulations, with\r\n$2\\to 2$ and $2\\to 0$ collision kernels respectively, and from analytical\r\ncalculations neglecting the gain term of the Boltzmann equation. We find that\r\nthe even flow harmonics are similar in the three approaches, while the odd\r\nharmonics differ significantly." author: - first_name: Benedikt full_name: Bachmann, Benedikt last_name: Bachmann - first_name: Nicolas full_name: Borghini, Nicolas last_name: Borghini - first_name: Nina full_name: Feld, Nina last_name: Feld - first_name: Hendrik full_name: Roch, Hendrik last_name: Roch citation: ama: Bachmann B, Borghini N, Feld N, Roch H. Even anisotropic-flow harmonics are from Venus, odd ones are from Mars. arXiv:220313306. Published online 2022. apa: Bachmann, B., Borghini, N., Feld, N., & Roch, H. (2022). Even anisotropic-flow harmonics are from Venus, odd ones are from Mars. In arXiv:2203.13306. bibtex: '@article{Bachmann_Borghini_Feld_Roch_2022, title={Even anisotropic-flow harmonics are from Venus, odd ones are from Mars}, journal={arXiv:2203.13306}, author={Bachmann, Benedikt and Borghini, Nicolas and Feld, Nina and Roch, Hendrik}, year={2022} }' chicago: Bachmann, Benedikt, Nicolas Borghini, Nina Feld, and Hendrik Roch. “Even Anisotropic-Flow Harmonics Are from Venus, Odd Ones Are from Mars.” ArXiv:2203.13306, 2022. ieee: B. Bachmann, N. Borghini, N. Feld, and H. Roch, “Even anisotropic-flow harmonics are from Venus, odd ones are from Mars,” arXiv:2203.13306. 2022. mla: Bachmann, Benedikt, et al. “Even Anisotropic-Flow Harmonics Are from Venus, Odd Ones Are from Mars.” ArXiv:2203.13306, 2022. short: B. Bachmann, N. Borghini, N. Feld, H. Roch, ArXiv:2203.13306 (2022). date_created: 2022-06-27T09:12:26Z date_updated: 2022-06-27T09:35:34Z department: - _id: '27' external_id: arxiv: - '2203.13306' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2203.13306 status: public title: Even anisotropic-flow harmonics are from Venus, odd ones are from Mars type: preprint user_id: '67287' 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: '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: '32414' author: - first_name: Michael full_name: Lass, Michael id: '24135' last_name: Lass orcid: 0000-0002-5708-7632 citation: ama: Lass M. Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations. Universität Paderborn; 2022. doi:10.17619/UNIPB/1-1281 apa: Lass, M. (2022). Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations. Universität Paderborn. https://doi.org/10.17619/UNIPB/1-1281 bibtex: '@book{Lass_2022, place={Paderborn}, title={Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations}, DOI={10.17619/UNIPB/1-1281}, publisher={Universität Paderborn}, author={Lass, Michael}, year={2022} }' chicago: 'Lass, Michael. Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations. Paderborn: Universität Paderborn, 2022. https://doi.org/10.17619/UNIPB/1-1281.' ieee: 'M. Lass, Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations. Paderborn: Universität Paderborn, 2022.' mla: Lass, Michael. Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations. Universität Paderborn, 2022, doi:10.17619/UNIPB/1-1281. short: M. Lass, Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations, Universität Paderborn, Paderborn, 2022. date_created: 2022-07-25T18:13:51Z date_updated: 2022-07-25T18:14:23Z department: - _id: '27' - _id: '518' doi: 10.17619/UNIPB/1-1281 language: - iso: eng place: Paderborn publisher: Universität Paderborn status: public supervisor: - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 title: Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations type: dissertation user_id: '24135' year: '2022' ... --- _id: '36879' abstract: - lang: eng text: The Julia programming language has evolved into a modern alternative to fill existing gaps in scientific computing and data science applications. Julia leverages a unified and coordinated single-language and ecosystem paradigm and has a proven track record of achieving high performance without sacrificing user productivity. These aspects make Julia a viable alternative to high-performance computing's (HPC's) existing and increasingly costly many-body workflow composition strategy in which traditional HPC languages (e.g., Fortran, C, C++) are used for simulations, and higher-level languages (e.g., Python, R, MATLAB) are used for data analysis and interactive computing. Julia's rapid growth in language capabilities, package ecosystem, and community make it a promising universal language for HPC. This paper presents the views of a multidisciplinary group of researchers from academia, government, and industry that advocate for an HPC software development paradigm that emphasizes developer productivity, workflow portability, and low barriers for entry. We believe that the Julia programming language, its ecosystem, and its community provide modern and powerful capabilities that enable this group's objectives. Crucially, we believe that Julia can provide a feasible and less costly approach to programming scientific applications and workflows that target HPC facilities. In this work, we examine the current practice and role of Julia as a common, end-to-end programming model to address major challenges in scientific reproducibility, data-driven AI/machine learning, co-design and workflows, scalability and performance portability in heterogeneous computing, network communication, data management, and community education. As a result, the diversification of current investments to fulfill the needs of the upcoming decade is crucial as more supercomputing centers prepare for the exascale era. author: - first_name: Valentin full_name: Churavy, Valentin last_name: Churavy - first_name: William F full_name: Godoy, William F last_name: Godoy - first_name: Carsten full_name: Bauer, Carsten id: '90082' last_name: Bauer - first_name: Hendrik full_name: Ranocha, Hendrik last_name: Ranocha - first_name: Michael full_name: Schlottke-Lakemper, Michael last_name: Schlottke-Lakemper - first_name: Ludovic full_name: Räss, Ludovic last_name: Räss - first_name: Johannes full_name: Blaschke, Johannes last_name: Blaschke - first_name: Mosè full_name: Giordano, Mosè last_name: Giordano - first_name: Erik full_name: Schnetter, Erik last_name: Schnetter - first_name: Samuel full_name: Omlin, Samuel last_name: Omlin - first_name: Jeffrey S full_name: Vetter, Jeffrey S last_name: Vetter - first_name: Alan full_name: Edelman, Alan last_name: Edelman citation: ama: Churavy V, Godoy WF, Bauer C, et al. Bridging HPC Communities through the Julia Programming Language. Published online 2022. apa: Churavy, V., Godoy, W. F., Bauer, C., Ranocha, H., Schlottke-Lakemper, M., Räss, L., Blaschke, J., Giordano, M., Schnetter, E., Omlin, S., Vetter, J. S., & Edelman, A. (2022). Bridging HPC Communities through the Julia Programming Language. bibtex: '@article{Churavy_Godoy_Bauer_Ranocha_Schlottke-Lakemper_Räss_Blaschke_Giordano_Schnetter_Omlin_et al._2022, title={Bridging HPC Communities through the Julia Programming Language}, author={Churavy, Valentin and Godoy, William F and Bauer, Carsten and Ranocha, Hendrik and Schlottke-Lakemper, Michael and Räss, Ludovic and Blaschke, Johannes and Giordano, Mosè and Schnetter, Erik and Omlin, Samuel and et al.}, year={2022} }' chicago: Churavy, Valentin, William F Godoy, Carsten Bauer, Hendrik Ranocha, Michael Schlottke-Lakemper, Ludovic Räss, Johannes Blaschke, et al. “Bridging HPC Communities through the Julia Programming Language,” 2022. ieee: V. Churavy et al., “Bridging HPC Communities through the Julia Programming Language.” 2022. mla: Churavy, Valentin, et al. Bridging HPC Communities through the Julia Programming Language. 2022. short: V. Churavy, W.F. Godoy, C. Bauer, H. Ranocha, M. Schlottke-Lakemper, L. Räss, J. Blaschke, M. Giordano, E. Schnetter, S. Omlin, J.S. Vetter, A. Edelman, (2022). date_created: 2023-01-16T09:10:48Z date_updated: 2023-01-16T09:16:20Z department: - _id: '27' language: - iso: eng main_file_link: - open_access: '1' url: https://arxiv.org/abs/2211.02740 oa: '1' status: public title: Bridging HPC Communities through the Julia Programming Language type: preprint user_id: '90082' 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: '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: '33493' abstract: - lang: eng text: "Electronic structure calculations have been instrumental in providing many\r\nimportant insights into a range of physical and chemical properties of various\r\nmolecular and solid-state systems. Their importance to various fields,\r\nincluding materials science, chemical sciences, computational chemistry and\r\ndevice physics, is underscored by the large fraction of available public\r\nsupercomputing resources devoted to these calculations. As we enter the\r\nexascale era, exciting new opportunities to increase simulation numbers, sizes,\r\nand accuracies present themselves. In order to realize these promises, the\r\ncommunity of electronic structure software developers will however first have\r\nto tackle a number of challenges pertaining to the efficient use of new\r\narchitectures that will rely heavily on massive parallelism and hardware\r\naccelerators. This roadmap provides a broad overview of the state-of-the-art in\r\nelectronic structure calculations and of the various new directions being\r\npursued by the community. It covers 14 electronic structure codes, presenting\r\ntheir current status, their development priorities over the next five years,\r\nand their plans towards tackling the challenges and leveraging the\r\nopportunities presented by the advent of exascale computing." author: - first_name: Vikram full_name: Gavini, Vikram last_name: Gavini - first_name: Stefano full_name: Baroni, Stefano last_name: Baroni - first_name: Volker full_name: Blum, Volker last_name: Blum - first_name: David R. full_name: Bowler, David R. last_name: Bowler - first_name: Alexander full_name: Buccheri, Alexander last_name: Buccheri - first_name: James R. full_name: Chelikowsky, James R. last_name: Chelikowsky - first_name: Sambit full_name: Das, Sambit last_name: Das - first_name: William full_name: Dawson, William last_name: Dawson - first_name: Pietro full_name: Delugas, Pietro last_name: Delugas - first_name: Mehmet full_name: Dogan, Mehmet last_name: Dogan - first_name: Claudia full_name: Draxl, Claudia last_name: Draxl - first_name: Giulia full_name: Galli, Giulia last_name: Galli - first_name: Luigi full_name: Genovese, Luigi last_name: Genovese - first_name: Paolo full_name: Giannozzi, Paolo last_name: Giannozzi - first_name: Matteo full_name: Giantomassi, Matteo last_name: Giantomassi - first_name: Xavier full_name: Gonze, Xavier last_name: Gonze - first_name: Marco full_name: Govoni, Marco last_name: Govoni - first_name: Andris full_name: Gulans, Andris last_name: Gulans - first_name: François full_name: Gygi, François last_name: Gygi - first_name: John M. full_name: Herbert, John M. last_name: Herbert - first_name: Sebastian full_name: Kokott, Sebastian last_name: Kokott - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Kai-Hsin full_name: Liou, Kai-Hsin last_name: Liou - first_name: Tsuyoshi full_name: Miyazaki, Tsuyoshi last_name: Miyazaki - first_name: Phani full_name: Motamarri, Phani last_name: Motamarri - first_name: Ayako full_name: Nakata, Ayako last_name: Nakata - first_name: John E. full_name: Pask, John E. last_name: Pask - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Laura E. full_name: Ratcliff, Laura E. last_name: Ratcliff - first_name: Ryan M. full_name: Richard, Ryan M. last_name: Richard - first_name: Mariana full_name: Rossi, Mariana last_name: Rossi - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Matthias full_name: Scheffler, Matthias last_name: Scheffler - first_name: Ole full_name: Schütt, Ole last_name: Schütt - first_name: Phanish full_name: Suryanarayana, Phanish last_name: Suryanarayana - first_name: Marc full_name: Torrent, Marc last_name: Torrent - first_name: Lionel full_name: Truflandier, Lionel last_name: Truflandier - first_name: Theresa L. full_name: Windus, Theresa L. last_name: Windus - first_name: Qimen full_name: Xu, Qimen last_name: Xu - first_name: Victor W. -Z. full_name: Yu, Victor W. -Z. last_name: Yu - first_name: Danny full_name: Perez, Danny last_name: Perez citation: ama: Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. arXiv:220912747. Published online 2022. apa: Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F., … Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era. In arXiv:2209.12747. bibtex: '@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747}, author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson, William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }' chicago: Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” ArXiv:2209.12747, 2022. ieee: V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale Era,” arXiv:2209.12747. 2022. mla: Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” ArXiv:2209.12747, 2022. short: V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott, T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl, L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D. Perez, ArXiv:2209.12747 (2022). date_created: 2022-09-28T05:25:10Z date_updated: 2023-07-28T08:03:41Z department: - _id: '27' - _id: '518' external_id: arxiv: - '2209.12747' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2209.12747 status: public title: Roadmap on Electronic Structure Codes in the Exascale Era type: preprint user_id: '24135' year: '2022' ... --- _id: '46193' author: - first_name: Martin full_name: Karp, Martin last_name: Karp - first_name: Artur full_name: Podobas, Artur last_name: Podobas - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Niclas full_name: Jansson, Niclas last_name: Jansson - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Philipp full_name: Schlatter, Philipp last_name: Schlatter - first_name: Stefano full_name: Markidis, Stefano last_name: Markidis citation: ama: 'Karp M, Podobas A, Kenter T, et al. A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges. In: International Conference on High Performance Computing in Asia-Pacific Region. ACM; 2022. doi:10.1145/3492805.3492808' apa: 'Karp, M., Podobas, A., Kenter, T., Jansson, N., Plessl, C., Schlatter, P., & Markidis, S. (2022). A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges. International Conference on High Performance Computing in Asia-Pacific Region. https://doi.org/10.1145/3492805.3492808' bibtex: '@inproceedings{Karp_Podobas_Kenter_Jansson_Plessl_Schlatter_Markidis_2022, title={A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges}, DOI={10.1145/3492805.3492808}, booktitle={International Conference on High Performance Computing in Asia-Pacific Region}, publisher={ACM}, author={Karp, Martin and Podobas, Artur and Kenter, Tobias and Jansson, Niclas and Plessl, Christian and Schlatter, Philipp and Markidis, Stefano}, year={2022} }' chicago: 'Karp, Martin, Artur Podobas, Tobias Kenter, Niclas Jansson, Christian Plessl, Philipp Schlatter, and Stefano Markidis. “A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges.” In International Conference on High Performance Computing in Asia-Pacific Region. ACM, 2022. https://doi.org/10.1145/3492805.3492808.' ieee: 'M. Karp et al., “A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges,” 2022, doi: 10.1145/3492805.3492808.' mla: 'Karp, Martin, et al. “A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges.” International Conference on High Performance Computing in Asia-Pacific Region, ACM, 2022, doi:10.1145/3492805.3492808.' short: 'M. Karp, A. Podobas, T. Kenter, N. Jansson, C. Plessl, P. Schlatter, S. Markidis, in: International Conference on High Performance Computing in Asia-Pacific Region, ACM, 2022.' date_created: 2023-07-28T11:51:55Z date_updated: 2023-07-28T11:53:15Z department: - _id: '27' - _id: '518' doi: 10.1145/3492805.3492808 language: - iso: eng main_file_link: - open_access: '1' url: https://dl.acm.org/doi/pdf/10.1145/3492805.3492808 oa: '1' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: International Conference on High Performance Computing in Asia-Pacific Region publication_status: published publisher: ACM quality_controlled: '1' status: public title: 'A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges' type: conference user_id: '3145' year: '2022' ... --- _id: '32404' abstract: - lang: eng text: "The CP2K program package, which can be considered as the swiss army knife of\r\natomistic simulations, is presented with a special emphasis on ab-initio\r\nmolecular dynamics using the second-generation Car-Parrinello method. After\r\noutlining current and near-term development efforts with regards to massively\r\nparallel low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches\r\non how we plan to take full advantage of future low-precision hardware\r\narchitectures are introduced. Our focus here is on combining our submatrix\r\nmethod with the approximate computing paradigm to address the immanent exascale\r\nera." author: - 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 - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Ole full_name: Schütt, Ole last_name: Schütt citation: ama: Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741. Published online 2022. apa: Kühne, T., Plessl, C., Schade, R., & Schütt, O. (2022). CP2K on the road to exascale. In arXiv:2205.14741. bibtex: '@article{Kühne_Plessl_Schade_Schütt_2022, title={CP2K on the road to exascale}, journal={arXiv:2205.14741}, author={Kühne, Thomas and Plessl, Christian and Schade, Robert and Schütt, Ole}, year={2022} }' chicago: Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022. ieee: T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,” arXiv:2205.14741. 2022. mla: Kühne, Thomas, et al. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022. short: T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022). date_created: 2022-07-22T08:14:08Z date_updated: 2023-08-02T14:55:35Z department: - _id: '27' - _id: '518' - _id: '304' external_id: arxiv: - '2205.14741' language: - iso: eng main_file_link: - url: https://arxiv.org/abs/2205.14741 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2205.14741 status: public title: CP2K on the road to exascale type: preprint user_id: '75963' 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' ... --- _id: '46275' abstract: - lang: eng text: "Electronic structure calculations have been instrumental in providing many\r\nimportant insights into a range of physical and chemical properties of various\r\nmolecular and solid-state systems. Their importance to various fields,\r\nincluding materials science, chemical sciences, computational chemistry and\r\ndevice physics, is underscored by the large fraction of available public\r\nsupercomputing resources devoted to these calculations. As we enter the\r\nexascale era, exciting new opportunities to increase simulation numbers, sizes,\r\nand accuracies present themselves. In order to realize these promises, the\r\ncommunity of electronic structure software developers will however first have\r\nto tackle a number of challenges pertaining to the efficient use of new\r\narchitectures that will rely heavily on massive parallelism and hardware\r\naccelerators. This roadmap provides a broad overview of the state-of-the-art in\r\nelectronic structure calculations and of the various new directions being\r\npursued by the community. It covers 14 electronic structure codes, presenting\r\ntheir current status, their development priorities over the next five years,\r\nand their plans towards tackling the challenges and leveraging the\r\nopportunities presented by the advent of exascale computing." author: - first_name: Vikram full_name: Gavini, Vikram last_name: Gavini - first_name: Stefano full_name: Baroni, Stefano last_name: Baroni - first_name: Volker full_name: Blum, Volker last_name: Blum - first_name: David R. full_name: Bowler, David R. last_name: Bowler - first_name: Alexander full_name: Buccheri, Alexander last_name: Buccheri - first_name: James R. full_name: Chelikowsky, James R. last_name: Chelikowsky - first_name: Sambit full_name: Das, Sambit last_name: Das - first_name: William full_name: Dawson, William last_name: Dawson - first_name: Pietro full_name: Delugas, Pietro last_name: Delugas - first_name: Mehmet full_name: Dogan, Mehmet last_name: Dogan - first_name: Claudia full_name: Draxl, Claudia last_name: Draxl - first_name: Giulia full_name: Galli, Giulia last_name: Galli - first_name: Luigi full_name: Genovese, Luigi last_name: Genovese - first_name: Paolo full_name: Giannozzi, Paolo last_name: Giannozzi - first_name: Matteo full_name: Giantomassi, Matteo last_name: Giantomassi - first_name: Xavier full_name: Gonze, Xavier last_name: Gonze - first_name: Marco full_name: Govoni, Marco last_name: Govoni - first_name: Andris full_name: Gulans, Andris last_name: Gulans - first_name: François full_name: Gygi, François last_name: Gygi - first_name: John M. full_name: Herbert, John M. last_name: Herbert - first_name: Sebastian full_name: Kokott, Sebastian last_name: Kokott - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Kai-Hsin full_name: Liou, Kai-Hsin last_name: Liou - first_name: Tsuyoshi full_name: Miyazaki, Tsuyoshi last_name: Miyazaki - first_name: Phani full_name: Motamarri, Phani last_name: Motamarri - first_name: Ayako full_name: Nakata, Ayako last_name: Nakata - first_name: John E. full_name: Pask, John E. last_name: Pask - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Laura E. full_name: Ratcliff, Laura E. last_name: Ratcliff - first_name: Ryan M. full_name: Richard, Ryan M. last_name: Richard - first_name: Mariana full_name: Rossi, Mariana last_name: Rossi - first_name: Robert full_name: Schade, Robert id: '75963' last_name: Schade orcid: 0000-0002-6268-539 - first_name: Matthias full_name: Scheffler, Matthias last_name: Scheffler - first_name: Ole full_name: Schütt, Ole last_name: Schütt - first_name: Phanish full_name: Suryanarayana, Phanish last_name: Suryanarayana - first_name: Marc full_name: Torrent, Marc last_name: Torrent - first_name: Lionel full_name: Truflandier, Lionel last_name: Truflandier - first_name: Theresa L. full_name: Windus, Theresa L. last_name: Windus - first_name: Qimen full_name: Xu, Qimen last_name: Xu - first_name: Victor W. -Z. full_name: Yu, Victor W. -Z. last_name: Yu - first_name: Danny full_name: Perez, Danny last_name: Perez citation: ama: Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. arXiv:220912747. Published online 2022. apa: Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F., … Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era. In arXiv:2209.12747. bibtex: '@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747}, author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson, William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }' chicago: Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” ArXiv:2209.12747, 2022. ieee: V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale Era,” arXiv:2209.12747. 2022. mla: Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” ArXiv:2209.12747, 2022. short: V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott, T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl, L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D. Perez, ArXiv:2209.12747 (2022). date_created: 2023-08-02T14:59:18Z date_updated: 2023-08-02T15:00:47Z department: - _id: '27' external_id: arxiv: - '2209.12747' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2209.12747 status: public title: Roadmap on Electronic Structure Codes in the Exascale Era type: preprint user_id: '75963' year: '2022' ... --- _id: '33684' article_number: '102920' 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: Ole full_name: Schütt, Ole last_name: Schütt - first_name: Alfio full_name: Lazzaro, Alfio last_name: Lazzaro - first_name: Hans full_name: Pabst, Hans last_name: Pabst - first_name: Stephan full_name: Mohr, Stephan last_name: Mohr - first_name: Jürg full_name: Hutter, Jürg last_name: Hutter - 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, 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 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. 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.' 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. 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). date_created: 2022-10-11T08:17:02Z date_updated: 2023-08-02T15:03:55Z department: - _id: '613' - _id: '27' - _id: '518' doi: 10.1016/j.parco.2022.102920 intvolume: ' 111' keyword: - Artificial Intelligence - Computer Graphics and Computer-Aided Design - Computer Networks and Communications - Hardware and Architecture - Theoretical Computer Science - Software language: - iso: eng main_file_link: - open_access: '1' url: https://www.sciencedirect.com/science/article/pii/S0167819122000242 oa: '1' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Parallel Computing publication_identifier: issn: - 0167-8191 publication_status: published publisher: Elsevier BV quality_controlled: '1' status: public title: Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms type: journal_article user_id: '75963' volume: 111 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: '50146' abstract: - lang: eng text: "Recent advances in numerical methods significantly pushed forward the\r\nunderstanding of electrons coupled to quantized lattice vibrations. At this\r\nstage, it becomes increasingly important to also account for the effects of\r\nphysically inevitable environments. In particular, we study the transport\r\nproperties of the Hubbard-Holstein Hamiltonian that models a large class of\r\nmaterials characterized by strong electron-phonon coupling, in contact with a\r\ndissipative environment. Even in the one-dimensional and isolated case,\r\nsimulating the quantum dynamics of such a system with high accuracy is very\r\nchallenging due to the infinite dimensionality of the phononic Hilbert spaces.\r\nFor this reason, the effects of dissipation on the conductance properties of\r\nsuch systems have not been investigated systematically so far. We combine the\r\nnon-Markovian hierarchy of pure states method and the Markovian quantum jumps\r\nmethod with the newly introduced projected purified density-matrix\r\nrenormalization group, creating powerful tensor-network methods for dissipative\r\nquantum many-body systems. Investigating their numerical properties, we find a\r\nsignificant speedup up to a factor $\\sim 30$ compared to conventional\r\ntensor-network techniques. We apply these methods to study dissipative\r\nquenches, aiming for an in-depth understanding of the formation, stability, and\r\nquasi-particle properties of bipolarons. Surprisingly, our results show that in\r\nthe metallic phase dissipation localizes the bipolarons, which is reminiscent\r\nof an indirect quantum Zeno effect. However, the bipolaronic binding energy\r\nremains mainly unaffected, even in the presence of strong dissipation,\r\nexhibiting remarkable bipolaron stability. These findings shed light on the\r\nproblem of designing real materials exhibiting phonon-mediated\r\nhigh-$T_\\mathrm{C}$ superconductivity." author: - first_name: Mattia full_name: Moroder, Mattia last_name: Moroder - first_name: Martin full_name: Grundner, Martin last_name: Grundner - first_name: François full_name: Damanet, François last_name: Damanet - first_name: Ulrich full_name: Schollwöck, Ulrich last_name: Schollwöck - first_name: Sam full_name: Mardazad, Sam last_name: Mardazad - first_name: Stuart full_name: Flannigan, Stuart last_name: Flannigan - first_name: Thomas full_name: Köhler, Thomas last_name: Köhler - first_name: Sebastian full_name: Paeckel, Sebastian last_name: Paeckel citation: ama: Moroder M, Grundner M, Damanet F, et al. Stable bipolarons in open quantum systems. Physical Review B 107, 214310 (2023). Published online 2022. doi:10.1103/PhysRevB.107.214310 apa: Moroder, M., Grundner, M., Damanet, F., Schollwöck, U., Mardazad, S., Flannigan, S., Köhler, T., & Paeckel, S. (2022). Stable bipolarons in open quantum systems. Physical Review B 107, 214310 (2023). https://doi.org/10.1103/PhysRevB.107.214310 bibtex: '@article{Moroder_Grundner_Damanet_Schollwöck_Mardazad_Flannigan_Köhler_Paeckel_2022, title={Stable bipolarons in open quantum systems}, DOI={10.1103/PhysRevB.107.214310}, journal={Physical Review B 107, 214310 (2023)}, author={Moroder, Mattia and Grundner, Martin and Damanet, François and Schollwöck, Ulrich and Mardazad, Sam and Flannigan, Stuart and Köhler, Thomas and Paeckel, Sebastian}, year={2022} }' chicago: Moroder, Mattia, Martin Grundner, François Damanet, Ulrich Schollwöck, Sam Mardazad, Stuart Flannigan, Thomas Köhler, and Sebastian Paeckel. “Stable Bipolarons in Open Quantum Systems.” Physical Review B 107, 214310 (2023), 2022. https://doi.org/10.1103/PhysRevB.107.214310. ieee: 'M. Moroder et al., “Stable bipolarons in open quantum systems,” Physical Review B 107, 214310 (2023), 2022, doi: 10.1103/PhysRevB.107.214310.' mla: Moroder, Mattia, et al. “Stable Bipolarons in Open Quantum Systems.” Physical Review B 107, 214310 (2023), 2022, doi:10.1103/PhysRevB.107.214310. short: M. Moroder, M. Grundner, F. Damanet, U. Schollwöck, S. Mardazad, S. Flannigan, T. Köhler, S. Paeckel, Physical Review B 107, 214310 (2023) (2022). date_created: 2024-01-04T08:15:28Z date_updated: 2024-01-04T08:15:53Z department: - _id: '27' doi: 10.1103/PhysRevB.107.214310 external_id: arxiv: - '2207.08243' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Physical Review B 107, 214310 (2023) status: public title: Stable bipolarons in open quantum systems type: journal_article user_id: '67287' year: '2022' ... --- _id: '50148' abstract: - lang: eng text: "We develop a general decomposition of an ensemble of initial density profiles\r\nin terms of an average state and a basis of modes that represent the\r\nevent-by-event fluctuations of the initial state. The basis is determined such\r\nthat the probability distributions of the amplitudes of different modes are\r\nuncorrelated. Based on this decomposition, we quantify the different types and\r\nprobabilities of event-by-event fluctuations in Glauber and Saturation models\r\nand investigate how the various modes affect different characteristics of the\r\ninitial state. We perform simulations of the dynamical evolution with KoMPoST\r\nand MUSIC to investigate the impact of the modes on final-state observables and\r\ntheir correlations." author: - first_name: Nicolas full_name: Borghini, Nicolas last_name: Borghini - first_name: Marc full_name: Borrell, Marc last_name: Borrell - first_name: Nina full_name: Feld, Nina last_name: Feld - first_name: Hendrik full_name: Roch, Hendrik last_name: Roch - first_name: Sören full_name: Schlichting, Sören last_name: Schlichting - first_name: Clemens full_name: Werthmann, Clemens last_name: Werthmann citation: ama: Borghini N, Borrell M, Feld N, Roch H, Schlichting S, Werthmann C. Statistical analysis of initial state and final state response in  heavy-ion collisions. Phys Rev C 107 (2023) 034905. Published online 2022. doi:10.1103/PhysRevC.107.034905 apa: Borghini, N., Borrell, M., Feld, N., Roch, H., Schlichting, S., & Werthmann, C. (2022). Statistical analysis of initial state and final state response in  heavy-ion collisions. Phys. Rev. C 107 (2023) 034905. https://doi.org/10.1103/PhysRevC.107.034905 bibtex: '@article{Borghini_Borrell_Feld_Roch_Schlichting_Werthmann_2022, title={Statistical analysis of initial state and final state response in  heavy-ion collisions}, DOI={10.1103/PhysRevC.107.034905}, journal={Phys. Rev. C 107 (2023) 034905}, author={Borghini, Nicolas and Borrell, Marc and Feld, Nina and Roch, Hendrik and Schlichting, Sören and Werthmann, Clemens}, year={2022} }' chicago: Borghini, Nicolas, Marc Borrell, Nina Feld, Hendrik Roch, Sören Schlichting, and Clemens Werthmann. “Statistical Analysis of Initial State and Final State Response in  Heavy-Ion Collisions.” Phys. Rev. C 107 (2023) 034905, 2022. https://doi.org/10.1103/PhysRevC.107.034905. ieee: 'N. Borghini, M. Borrell, N. Feld, H. Roch, S. Schlichting, and C. Werthmann, “Statistical analysis of initial state and final state response in  heavy-ion collisions,” Phys. Rev. C 107 (2023) 034905, 2022, doi: 10.1103/PhysRevC.107.034905.' mla: Borghini, Nicolas, et al. “Statistical Analysis of Initial State and Final State Response in  Heavy-Ion Collisions.” Phys. Rev. C 107 (2023) 034905, 2022, doi:10.1103/PhysRevC.107.034905. short: N. Borghini, M. Borrell, N. Feld, H. Roch, S. Schlichting, C. Werthmann, Phys. Rev. C 107 (2023) 034905 (2022). date_created: 2024-01-04T08:18:29Z date_updated: 2024-01-04T08:18:45Z department: - _id: '27' doi: 10.1103/PhysRevC.107.034905 external_id: arxiv: - '2209.01176' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Phys. Rev. C 107 (2023) 034905 status: public title: Statistical analysis of initial state and final state response in heavy-ion collisions type: journal_article user_id: '67287' year: '2022' ... --- _id: '50149' abstract: - lang: eng text: "Abstract\r\n RNA editing processes are strikingly different in animals and plants. Up to thousands of specific cytidines are converted into uridines in plant chloroplasts and mitochondria whereas up to millions of adenosines are converted into inosines in animal nucleo-cytosolic RNAs. It is unknown whether these two different RNA editing machineries are mutually incompatible. RNA-binding pentatricopeptide repeat (PPR) proteins are the key factors of plant organelle cytidine-to-uridine RNA editing. The complete absence of PPR mediated editing of cytosolic RNAs might be due to a yet unknown barrier that prevents its activity in the cytosol. Here, we transferred two plant mitochondrial PPR-type editing factors into human cell lines to explore whether they could operate in the nucleo-cytosolic environment. PPR56 and PPR65 not only faithfully edited their native, co-transcribed targets but also different sets of off-targets in the human background transcriptome. More than 900 of such off-targets with editing efficiencies up to 91%, largely explained by known PPR-RNA binding properties, were identified for PPR56. Engineering two crucial amino acid positions in its PPR array led to predictable shifts in target recognition. We conclude that plant PPR editing factors can operate in the entirely different genetic environment of the human nucleo-cytosol and can be intentionally re-engineered towards new targets." author: - first_name: Elena full_name: Lesch, Elena last_name: Lesch - first_name: Maximilian T full_name: Schilling, Maximilian T last_name: Schilling - first_name: Sarah full_name: Brenner, Sarah last_name: Brenner - first_name: Yingying full_name: Yang, Yingying last_name: Yang - first_name: Oliver J full_name: Gruss, Oliver J last_name: Gruss - first_name: Volker full_name: Knoop, Volker last_name: Knoop - first_name: Mareike full_name: Schallenberg-Rüdinger, Mareike last_name: Schallenberg-Rüdinger citation: ama: Lesch E, Schilling MT, Brenner S, et al. Plant mitochondrial RNA editing factors can perform targeted C-to-U editing of nuclear transcripts in human cells. Nucleic Acids Research. 2022;50(17):9966-9983. doi:10.1093/nar/gkac752 apa: Lesch, E., Schilling, M. T., Brenner, S., Yang, Y., Gruss, O. J., Knoop, V., & Schallenberg-Rüdinger, M. (2022). Plant mitochondrial RNA editing factors can perform targeted C-to-U editing of nuclear transcripts in human cells. Nucleic Acids Research, 50(17), 9966–9983. https://doi.org/10.1093/nar/gkac752 bibtex: '@article{Lesch_Schilling_Brenner_Yang_Gruss_Knoop_Schallenberg-Rüdinger_2022, title={Plant mitochondrial RNA editing factors can perform targeted C-to-U editing of nuclear transcripts in human cells}, volume={50}, DOI={10.1093/nar/gkac752}, number={17}, journal={Nucleic Acids Research}, publisher={Oxford University Press (OUP)}, author={Lesch, Elena and Schilling, Maximilian T and Brenner, Sarah and Yang, Yingying and Gruss, Oliver J and Knoop, Volker and Schallenberg-Rüdinger, Mareike}, year={2022}, pages={9966–9983} }' chicago: 'Lesch, Elena, Maximilian T Schilling, Sarah Brenner, Yingying Yang, Oliver J Gruss, Volker Knoop, and Mareike Schallenberg-Rüdinger. “Plant Mitochondrial RNA Editing Factors Can Perform Targeted C-to-U Editing of Nuclear Transcripts in Human Cells.” Nucleic Acids Research 50, no. 17 (2022): 9966–83. https://doi.org/10.1093/nar/gkac752.' ieee: 'E. Lesch et al., “Plant mitochondrial RNA editing factors can perform targeted C-to-U editing of nuclear transcripts in human cells,” Nucleic Acids Research, vol. 50, no. 17, pp. 9966–9983, 2022, doi: 10.1093/nar/gkac752.' mla: Lesch, Elena, et al. “Plant Mitochondrial RNA Editing Factors Can Perform Targeted C-to-U Editing of Nuclear Transcripts in Human Cells.” Nucleic Acids Research, vol. 50, no. 17, Oxford University Press (OUP), 2022, pp. 9966–83, doi:10.1093/nar/gkac752. short: E. Lesch, M.T. Schilling, S. Brenner, Y. Yang, O.J. Gruss, V. Knoop, M. Schallenberg-Rüdinger, Nucleic Acids Research 50 (2022) 9966–9983. date_created: 2024-01-04T08:23:01Z date_updated: 2024-01-04T08:23:13Z department: - _id: '27' doi: 10.1093/nar/gkac752 intvolume: ' 50' issue: '17' keyword: - Genetics language: - iso: eng page: 9966-9983 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Nucleic Acids Research publication_identifier: issn: - 0305-1048 - 1362-4962 publication_status: published publisher: Oxford University Press (OUP) status: public title: Plant mitochondrial RNA editing factors can perform targeted C-to-U editing of nuclear transcripts in human cells type: journal_article user_id: '67287' volume: 50 year: '2022' ... --- _id: '28099' abstract: - lang: eng text: N-body methods are one of the essential algorithmic building blocks of high-performance and parallel computing. Previous research has shown promising performance for implementing n-body simulations with pairwise force calculations on FPGAs. However, to avoid challenges with accumulation and memory access patterns, the presented designs calculate each pair of forces twice, along with both force sums of the involved particles. Also, they require large problem instances with hundreds of thousands of particles to reach their respective peak performance, limiting the applicability for strong scaling scenarios. This work addresses both issues by presenting a novel FPGA design that uses each calculated force twice and overlaps data transfers and computations in a way that allows to reach peak performance even for small problem instances, outperforming previous single precision results even in double precision, and scaling linearly over multiple interconnected FPGAs. For a comparison across architectures, we provide an equally optimized CPU reference, which for large problems actually achieves higher peak performance per device, however, given the strong scaling advantages of the FPGA design, in parallel setups with few thousand particles per device, the FPGA platform achieves highest performance and power efficiency. article_type: original author: - first_name: Johannes full_name: Menzel, Johannes last_name: Menzel - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter citation: ama: Menzel J, Plessl C, Kenter T. The Strong Scaling Advantage of FPGAs in HPC for N-body Simulations. ACM Transactions on Reconfigurable Technology and Systems. 2021;15(1):1-30. doi:10.1145/3491235 apa: Menzel, J., Plessl, C., & Kenter, T. (2021). The Strong Scaling Advantage of FPGAs in HPC for N-body Simulations. ACM Transactions on Reconfigurable Technology and Systems, 15(1), 1–30. https://doi.org/10.1145/3491235 bibtex: '@article{Menzel_Plessl_Kenter_2021, title={The Strong Scaling Advantage of FPGAs in HPC for N-body Simulations}, volume={15}, DOI={10.1145/3491235}, number={1}, journal={ACM Transactions on Reconfigurable Technology and Systems}, author={Menzel, Johannes and Plessl, Christian and Kenter, Tobias}, year={2021}, pages={1–30} }' chicago: 'Menzel, Johannes, Christian Plessl, and Tobias Kenter. “The Strong Scaling Advantage of FPGAs in HPC for N-Body Simulations.” ACM Transactions on Reconfigurable Technology and Systems 15, no. 1 (2021): 1–30. https://doi.org/10.1145/3491235.' ieee: 'J. Menzel, C. Plessl, and T. Kenter, “The Strong Scaling Advantage of FPGAs in HPC for N-body Simulations,” ACM Transactions on Reconfigurable Technology and Systems, vol. 15, no. 1, pp. 1–30, 2021, doi: 10.1145/3491235.' mla: Menzel, Johannes, et al. “The Strong Scaling Advantage of FPGAs in HPC for N-Body Simulations.” ACM Transactions on Reconfigurable Technology and Systems, vol. 15, no. 1, 2021, pp. 1–30, doi:10.1145/3491235. short: J. Menzel, C. Plessl, T. Kenter, ACM Transactions on Reconfigurable Technology and Systems 15 (2021) 1–30. date_created: 2021-11-30T10:00:31Z date_updated: 2022-01-06T06:57:51Z department: - _id: '27' - _id: '518' doi: 10.1145/3491235 intvolume: ' 15' issue: '1' language: - iso: eng main_file_link: - open_access: '1' url: https://dl.acm.org/doi/10.1145/3491235 oa: '1' page: 1-30 publication: ACM Transactions on Reconfigurable Technology and Systems publication_identifier: issn: - 1936-7406 - 1936-7414 publication_status: published quality_controlled: '1' status: public title: The Strong Scaling Advantage of FPGAs in HPC for N-body Simulations type: journal_article user_id: '3145' volume: 15 year: '2021' ... --- _id: '27365' author: - first_name: Marius full_name: Meyer, Marius id: '40778' last_name: Meyer citation: ama: 'Meyer M. Towards Performance Characterization of FPGAs in Context of HPC using OpenCL Benchmarks. In: Proceedings of the 11th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies. ; 2021. doi:10.1145/3468044.3468058' apa: Meyer, M. (2021). Towards Performance Characterization of FPGAs in Context of HPC using OpenCL Benchmarks. Proceedings of the 11th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies. https://doi.org/10.1145/3468044.3468058 bibtex: '@inproceedings{Meyer_2021, title={Towards Performance Characterization of FPGAs in Context of HPC using OpenCL Benchmarks}, DOI={10.1145/3468044.3468058}, booktitle={Proceedings of the 11th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies}, author={Meyer, Marius}, year={2021} }' chicago: Meyer, Marius. “Towards Performance Characterization of FPGAs in Context of HPC Using OpenCL Benchmarks.” In Proceedings of the 11th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies, 2021. https://doi.org/10.1145/3468044.3468058. ieee: 'M. Meyer, “Towards Performance Characterization of FPGAs in Context of HPC using OpenCL Benchmarks,” 2021, doi: 10.1145/3468044.3468058.' mla: Meyer, Marius. “Towards Performance Characterization of FPGAs in Context of HPC Using OpenCL Benchmarks.” Proceedings of the 11th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies, 2021, doi:10.1145/3468044.3468058. short: 'M. Meyer, in: Proceedings of the 11th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies, 2021.' date_created: 2021-11-10T14:42:17Z date_updated: 2022-01-06T06:57:38Z department: - _id: '27' doi: 10.1145/3468044.3468058 language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Proceedings of the 11th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies publication_status: published status: public title: Towards Performance Characterization of FPGAs in Context of HPC using OpenCL Benchmarks type: conference user_id: '40778' year: '2021' ... --- _id: '20886' author: - first_name: Tobias full_name: Nickchen, Tobias last_name: Nickchen - first_name: Stefan full_name: Heindorf, Stefan last_name: Heindorf - first_name: Gregor full_name: Engels, Gregor last_name: Engels citation: ama: 'Nickchen T, Heindorf S, Engels G. Generating Physically Sound Training Data for Image Recognition of Additively Manufactured Parts. In: Proceedings of the IEEE/CVF Winter Conference on Applications of Computer Vision. ; 2021:1994-2002.' apa: Nickchen, T., Heindorf, S., & Engels, G. (2021). Generating Physically Sound Training Data for Image Recognition of Additively Manufactured Parts. In Proceedings of the IEEE/CVF Winter Conference on Applications of Computer Vision (pp. 1994–2002). Hawaii. bibtex: '@inproceedings{Nickchen_Heindorf_Engels_2021, title={Generating Physically Sound Training Data for Image Recognition of Additively Manufactured Parts}, booktitle={Proceedings of the IEEE/CVF Winter Conference on Applications of Computer Vision}, author={Nickchen, Tobias and Heindorf, Stefan and Engels, Gregor}, year={2021}, pages={1994–2002} }' chicago: Nickchen, Tobias, Stefan Heindorf, and Gregor Engels. “Generating Physically Sound Training Data for Image Recognition of Additively Manufactured Parts.” In Proceedings of the IEEE/CVF Winter Conference on Applications of Computer Vision, 1994–2002, 2021. ieee: T. Nickchen, S. Heindorf, and G. Engels, “Generating Physically Sound Training Data for Image Recognition of Additively Manufactured Parts,” in Proceedings of the IEEE/CVF Winter Conference on Applications of Computer Vision, Hawaii, 2021, pp. 1994–2002. mla: Nickchen, Tobias, et al. “Generating Physically Sound Training Data for Image Recognition of Additively Manufactured Parts.” Proceedings of the IEEE/CVF Winter Conference on Applications of Computer Vision, 2021, pp. 1994–2002. short: 'T. Nickchen, S. Heindorf, G. Engels, in: Proceedings of the IEEE/CVF Winter Conference on Applications of Computer Vision, 2021, pp. 1994–2002.' conference: end_date: 2021-09-01 location: Hawaii name: IEEE/CVF Winter Conference on Applications of Computer Vision start_date: 2021-05-01 date_created: 2021-01-07T15:32:45Z date_updated: 2022-01-06T06:54:41Z department: - _id: '66' - _id: '534' - _id: '624' - _id: '219' - _id: '27' language: - iso: eng page: 1994-2002 publication: Proceedings of the IEEE/CVF Winter Conference on Applications of Computer Vision publication_status: published status: public title: Generating Physically Sound Training Data for Image Recognition of Additively Manufactured Parts type: conference user_id: '27340' year: '2021' ... --- _id: '32243' abstract: - lang: eng text: "Abstract\r\n The defining feature of active particles is that they constantly propel themselves by locally converting chemical energy into directed motion. This active self-propulsion prevents them from equilibrating with their thermal environment (e.g. an aqueous solution), thus keeping them permanently out of equilibrium. Nevertheless, the spatial dynamics of active particles might share certain equilibrium features, in particular in the steady state. We here focus on the time-reversal symmetry of individual spatial trajectories as a distinct equilibrium characteristic. We investigate to what extent the steady-state trajectories of a trapped active particle obey or break this time-reversal symmetry. Within the framework of active Ornstein–Uhlenbeck particles we find that the steady-state trajectories in a harmonic potential fulfill path-wise time-reversal symmetry exactly, while this symmetry is typically broken in anharmonic potentials." article_number: '033216' author: - first_name: Lennart full_name: Dabelow, Lennart last_name: Dabelow - first_name: Stefano full_name: Bo, Stefano last_name: Bo - first_name: Ralf full_name: Eichhorn, Ralf last_name: Eichhorn citation: ama: 'Dabelow L, Bo S, Eichhorn R. How irreversible are steady-state trajectories of a trapped active particle? Journal of Statistical Mechanics: Theory and Experiment. 2021;2021(3). doi:10.1088/1742-5468/abe6fd' apa: 'Dabelow, L., Bo, S., & Eichhorn, R. (2021). How irreversible are steady-state trajectories of a trapped active particle? Journal of Statistical Mechanics: Theory and Experiment, 2021(3), Article 033216. https://doi.org/10.1088/1742-5468/abe6fd' bibtex: '@article{Dabelow_Bo_Eichhorn_2021, title={How irreversible are steady-state trajectories of a trapped active particle?}, volume={2021}, DOI={10.1088/1742-5468/abe6fd}, number={3033216}, journal={Journal of Statistical Mechanics: Theory and Experiment}, publisher={IOP Publishing}, author={Dabelow, Lennart and Bo, Stefano and Eichhorn, Ralf}, year={2021} }' chicago: 'Dabelow, Lennart, Stefano Bo, and Ralf Eichhorn. “How Irreversible Are Steady-State Trajectories of a Trapped Active Particle?” Journal of Statistical Mechanics: Theory and Experiment 2021, no. 3 (2021). https://doi.org/10.1088/1742-5468/abe6fd.' ieee: 'L. Dabelow, S. Bo, and R. Eichhorn, “How irreversible are steady-state trajectories of a trapped active particle?,” Journal of Statistical Mechanics: Theory and Experiment, vol. 2021, no. 3, Art. no. 033216, 2021, doi: 10.1088/1742-5468/abe6fd.' mla: 'Dabelow, Lennart, et al. “How Irreversible Are Steady-State Trajectories of a Trapped Active Particle?” Journal of Statistical Mechanics: Theory and Experiment, vol. 2021, no. 3, 033216, IOP Publishing, 2021, doi:10.1088/1742-5468/abe6fd.' short: 'L. Dabelow, S. Bo, R. Eichhorn, Journal of Statistical Mechanics: Theory and Experiment 2021 (2021).' date_created: 2022-06-28T07:27:41Z date_updated: 2022-06-28T07:28:14Z department: - _id: '27' doi: 10.1088/1742-5468/abe6fd intvolume: ' 2021' issue: '3' keyword: - Statistics - Probability and Uncertainty - Statistics and Probability - Statistical and Nonlinear Physics language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: 'Journal of Statistical Mechanics: Theory and Experiment' publication_identifier: issn: - 1742-5468 publication_status: published publisher: IOP Publishing status: public title: How irreversible are steady-state trajectories of a trapped active particle? type: journal_article user_id: '15278' volume: 2021 year: '2021' ... --- _id: '32244' abstract: - lang: eng text: "We push the boundaries of electronic structure-based \\textit{ab-initio}\r\nmolecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise\r\nbarely reachable with classical force-field methods or novel neural network and\r\nmachine learning potentials. We achieve this breakthrough by combining\r\ninnovations in linear-scaling AIMD, efficient and approximate sparse linear\r\nalgebra, low and mixed-precision floating-point computation on GPUs, and a\r\ncompensation scheme for the errors introduced by numerical approximations. The\r\ncore of our work is the non-orthogonalized local submatrix method (NOLSM),\r\nwhich scales very favorably to massively parallel computing systems and\r\ntranslates large sparse matrix operations into highly parallel, dense matrix\r\noperations that are ideally suited to hardware accelerators. We demonstrate\r\nthat the NOLSM method, which is at the center point of each AIMD step, is able\r\nto achieve a sustained performance of 324 PFLOP/s in mixed FP16/FP32 precision\r\ncorresponding to an efficiency of 67.7% when running on 1536 NVIDIA A100 GPUs." author: - first_name: Robert full_name: Schade, Robert last_name: Schade - first_name: Tobias full_name: Kenter, Tobias last_name: Kenter - first_name: Hossam full_name: Elgabarty, Hossam last_name: Elgabarty - first_name: Michael full_name: Lass, Michael last_name: Lass - first_name: Ole full_name: Schütt, Ole last_name: Schütt - first_name: Alfio full_name: Lazzaro, Alfio last_name: Lazzaro - first_name: Hans full_name: Pabst, Hans last_name: Pabst - first_name: Stephan full_name: Mohr, Stephan last_name: Mohr - first_name: Jürg full_name: Hutter, Jürg last_name: Hutter - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne - first_name: Christian full_name: Plessl, Christian last_name: Plessl citation: ama: Schade R, Kenter T, Elgabarty H, et al. Towards Electronic Structure-Based Ab-Initio Molecular Dynamics  Simulations with Hundreds of Millions of Atoms. arXiv:210408245. Published online 2021. apa: Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst, H., Mohr, S., Hutter, J., Kühne, T. D., & Plessl, C. (2021). Towards Electronic Structure-Based Ab-Initio Molecular Dynamics  Simulations with Hundreds of Millions of Atoms. In arXiv:2104.08245. bibtex: '@article{Schade_Kenter_Elgabarty_Lass_Schütt_Lazzaro_Pabst_Mohr_Hutter_Kühne_et al._2021, title={Towards Electronic Structure-Based Ab-Initio Molecular Dynamics  Simulations with Hundreds of Millions of Atoms}, journal={arXiv:2104.08245}, 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 D. and et al.}, year={2021} }' 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.” ArXiv:2104.08245, 2021. ieee: R. Schade et al., “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics  Simulations with Hundreds of Millions of Atoms,” arXiv:2104.08245. 2021. mla: Schade, Robert, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics  Simulations with Hundreds of Millions of Atoms.” ArXiv:2104.08245, 2021. short: R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T.D. Kühne, C. Plessl, ArXiv:2104.08245 (2021). date_created: 2022-06-28T07:48:31Z date_updated: 2022-06-28T07:49:31Z department: - _id: '27' external_id: arxiv: - '2104.08245' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2104.08245 status: public title: Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms type: preprint user_id: '15278' year: '2021' ... --- _id: '32245' abstract: - lang: eng text: "Optical travelling wave antennas offer unique opportunities to control and\r\nselectively guide light into a specific direction which renders them as\r\nexcellent candidates for optical communication and sensing. These applications\r\nrequire state of the art engineering to reach optimized functionalities such as\r\nhigh directivity and radiation efficiency, low side lobe level, broadband and\r\ntunable capabilities, and compact design. In this work we report on the\r\nnumerical optimization of the directivity of optical travelling wave antennas\r\nmade from low-loss dielectric materials using full-wave numerical simulations\r\nin conjunction with a particle swarm optimization algorithm. The antennas are\r\ncomposed of a reflector and a director deposited on a glass substrate and an\r\nemitter placed in the feed gap between them serves as an internal source of\r\nexcitation. In particular, we analysed antennas with rectangular- and\r\nhorn-shaped directors made of either Hafnium dioxide or Silicon. The optimized\r\nantennas produce highly directional emission due to the presence of two\r\ndominant guided TE modes in the director in addition to leaky modes. These\r\nguided modes dominate the far-field emission pattern and govern the direction\r\nof the main lobe emission which predominately originates from the end facet of\r\nthe director. Our work also provides a comprehensive analysis of the modes,\r\nradiation patterns, parametric influences, and bandwidths of the antennas that\r\nhighlights their robust nature." author: - first_name: Henna full_name: Farheen, Henna last_name: Farheen - first_name: Till full_name: Leuteritz, Till last_name: Leuteritz - first_name: Stefan full_name: Linden, Stefan last_name: Linden - first_name: Viktor full_name: Myroshnychenko, Viktor last_name: Myroshnychenko - first_name: Jens full_name: Förstner, Jens last_name: Förstner citation: ama: Farheen H, Leuteritz T, Linden S, Myroshnychenko V, Förstner J. Optimization of optical waveguide antennas for directive emission of  light. arXiv:210602468. Published online 2021. apa: Farheen, H., Leuteritz, T., Linden, S., Myroshnychenko, V., & Förstner, J. (2021). Optimization of optical waveguide antennas for directive emission of  light. In arXiv:2106.02468. bibtex: '@article{Farheen_Leuteritz_Linden_Myroshnychenko_Förstner_2021, title={Optimization of optical waveguide antennas for directive emission of  light}, journal={arXiv:2106.02468}, author={Farheen, Henna and Leuteritz, Till and Linden, Stefan and Myroshnychenko, Viktor and Förstner, Jens}, year={2021} }' chicago: Farheen, Henna, Till Leuteritz, Stefan Linden, Viktor Myroshnychenko, and Jens Förstner. “Optimization of Optical Waveguide Antennas for Directive Emission of  Light.” ArXiv:2106.02468, 2021. ieee: H. Farheen, T. Leuteritz, S. Linden, V. Myroshnychenko, and J. Förstner, “Optimization of optical waveguide antennas for directive emission of  light,” arXiv:2106.02468. 2021. mla: Farheen, Henna, et al. “Optimization of Optical Waveguide Antennas for Directive Emission of  Light.” ArXiv:2106.02468, 2021. short: H. Farheen, T. Leuteritz, S. Linden, V. Myroshnychenko, J. Förstner, ArXiv:2106.02468 (2021). date_created: 2022-06-28T08:01:09Z date_updated: 2022-06-28T08:01:39Z department: - _id: '27' external_id: arxiv: - '2106.02468' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2106.02468 status: public title: Optimization of optical waveguide antennas for directive emission of light type: preprint user_id: '15278' year: '2021' ... --- _id: '32236' abstract: - lang: eng text: "The interaction between quantum light and matter is being intensively studied\r\nfor systems that are enclosed in high-$Q$ cavities which strongly enhance the\r\nlight-matter coupling. However, for many applications, cavities with lower\r\n$Q$-factors are preferred due to the increased spectral width of the cavity\r\nmode. Here, we investigate the interaction between quantum light and matter\r\nrepresented by a $\\Lambda$-type three-level system in lossy cavities, assuming\r\nthat cavity losses are the dominant loss mechanism. We demonstrate that cavity\r\nlosses lead to non-trivial steady states of the electronic occupations that can\r\nbe controlled by the loss rate and the initial statistics of the quantum\r\nfields. The mechanism of formation of such steady states can be understood on\r\nthe basis of the equations of motion. Analytical expressions for steady states\r\nand their numerical simulations are presented and discussed." author: - first_name: H. full_name: Rose, H. last_name: Rose - first_name: O. V. full_name: Tikhonova, O. V. last_name: Tikhonova - first_name: T. full_name: Meier, T. last_name: Meier - first_name: 'P. ' full_name: 'Sharapova, P. ' last_name: Sharapova citation: ama: Rose H, Tikhonova OV, Meier T, Sharapova P. Steady states of $Λ$-type three-level systems excited by quantum  light in lossy cavities. arXiv:210900842. Published online 2021. apa: Rose, H., Tikhonova, O. V., Meier, T., & Sharapova, P. (2021). Steady states of $Λ$-type three-level systems excited by quantum  light in lossy cavities. In arXiv:2109.00842. bibtex: '@article{Rose_Tikhonova_Meier_Sharapova_2021, title={Steady states of $Λ$-type three-level systems excited by quantum  light in lossy cavities}, journal={arXiv:2109.00842}, author={Rose, H. and Tikhonova, O. V. and Meier, T. and Sharapova, P. }, year={2021} }' chicago: Rose, H., O. V. Tikhonova, T. Meier, and P. Sharapova. “Steady States of $Λ$-Type Three-Level Systems Excited by Quantum  Light in Lossy Cavities.” ArXiv:2109.00842, 2021. ieee: H. Rose, O. V. Tikhonova, T. Meier, and P. Sharapova, “Steady states of $Λ$-type three-level systems excited by quantum  light in lossy cavities,” arXiv:2109.00842. 2021. mla: Rose, H., et al. “Steady States of $Λ$-Type Three-Level Systems Excited by Quantum  Light in Lossy Cavities.” ArXiv:2109.00842, 2021. short: H. Rose, O.V. Tikhonova, T. Meier, P. Sharapova, ArXiv:2109.00842 (2021). date_created: 2022-06-28T07:03:29Z date_updated: 2023-02-10T16:00:12Z department: - _id: '27' external_id: arxiv: - '2109.00842' language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: arXiv:2109.00842 status: public title: Steady states of $Λ$-type three-level systems excited by quantum light in lossy cavities type: preprint user_id: '14931' year: '2021' ... --- _id: '46122' article_number: '094518' author: - 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: Sayantan full_name: Sharma, Sayantan last_name: Sharma citation: ama: Kaczmarek O, Mazur L, Sharma S. Eigenvalue spectra of QCD and the fate of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>U</mml:mi><mml:mi>A</mml:mi></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mn>1</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math> breaking towards the chiral limit. Physical Review D. 2021;104(9). doi:10.1103/physrevd.104.094518 apa: Kaczmarek, O., Mazur, L., & Sharma, S. (2021). Eigenvalue spectra of QCD and the fate of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>U</mml:mi><mml:mi>A</mml:mi></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mn>1</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math> breaking towards the chiral limit. Physical Review D, 104(9), Article 094518. https://doi.org/10.1103/physrevd.104.094518 bibtex: '@article{Kaczmarek_Mazur_Sharma_2021, title={Eigenvalue spectra of QCD and the fate of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>U</mml:mi><mml:mi>A</mml:mi></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mn>1</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math> breaking towards the chiral limit}, volume={104}, DOI={10.1103/physrevd.104.094518}, number={9094518}, journal={Physical Review D}, publisher={American Physical Society (APS)}, author={Kaczmarek, Olaf and Mazur, Lukas and Sharma, Sayantan}, year={2021} }' chicago: Kaczmarek, Olaf, Lukas Mazur, and Sayantan Sharma. “Eigenvalue Spectra of QCD and the Fate of <mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML" Display="inline"><mml:Msub><mml:Mi>U</Mml:Mi><mml:Mi>A</Mml:Mi></Mml:Msub><mml:Mo Stretchy="false">(</Mml:Mo><mml:Mn>1</Mml:Mn><mml:Mo Stretchy="false">)</Mml:Mo></Mml:Math> Breaking towards the Chiral Limit.” Physical Review D 104, no. 9 (2021). https://doi.org/10.1103/physrevd.104.094518. ieee: 'O. Kaczmarek, L. Mazur, and S. Sharma, “Eigenvalue spectra of QCD and the fate of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>U</mml:mi><mml:mi>A</mml:mi></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mn>1</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math> breaking towards the chiral limit,” Physical Review D, vol. 104, no. 9, Art. no. 094518, 2021, doi: 10.1103/physrevd.104.094518.' mla: Kaczmarek, Olaf, et al. “Eigenvalue Spectra of QCD and the Fate of <mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML" Display="inline"><mml:Msub><mml:Mi>U</Mml:Mi><mml:Mi>A</Mml:Mi></Mml:Msub><mml:Mo Stretchy="false">(</Mml:Mo><mml:Mn>1</Mml:Mn><mml:Mo Stretchy="false">)</Mml:Mo></Mml:Math> Breaking towards the Chiral Limit.” Physical Review D, vol. 104, no. 9, 094518, American Physical Society (APS), 2021, doi:10.1103/physrevd.104.094518. short: O. Kaczmarek, L. Mazur, S. Sharma, Physical Review D 104 (2021). date_created: 2023-07-24T11:03:06Z date_updated: 2023-07-26T09:23:02Z department: - _id: '27' doi: 10.1103/physrevd.104.094518 extern: '1' intvolume: ' 104' 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: Eigenvalue spectra of QCD and the fate of UA(1) breaking towards the chiral limit type: journal_article user_id: '90492' volume: 104 year: '2021' ... --- _id: '46124' article_number: '014511' 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: H.-T. full_name: Shu, H.-T. last_name: Shu citation: ama: Altenkort L, Eller AM, Kaczmarek O, Mazur L, Moore GD, Shu H-T. Heavy quark momentum diffusion from the lattice using gradient flow. Physical Review D. 2021;103(1). doi:10.1103/physrevd.103.014511 apa: Altenkort, L., Eller, A. M., Kaczmarek, O., Mazur, L., Moore, G. D., & Shu, H.-T. (2021). Heavy quark momentum diffusion from the lattice using gradient flow. Physical Review D, 103(1), Article 014511. https://doi.org/10.1103/physrevd.103.014511 bibtex: '@article{Altenkort_Eller_Kaczmarek_Mazur_Moore_Shu_2021, title={Heavy quark momentum diffusion from the lattice using gradient flow}, volume={103}, DOI={10.1103/physrevd.103.014511}, number={1014511}, 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, H.-T.}, year={2021} }' chicago: Altenkort, Luis, Alexander M. Eller, O. Kaczmarek, Lukas Mazur, Guy D. Moore, and H.-T. Shu. “Heavy Quark Momentum Diffusion from the Lattice Using Gradient Flow.” Physical Review D 103, no. 1 (2021). https://doi.org/10.1103/physrevd.103.014511. ieee: 'L. Altenkort, A. M. Eller, O. Kaczmarek, L. Mazur, G. D. Moore, and H.-T. Shu, “Heavy quark momentum diffusion from the lattice using gradient flow,” Physical Review D, vol. 103, no. 1, Art. no. 014511, 2021, doi: 10.1103/physrevd.103.014511.' mla: Altenkort, Luis, et al. “Heavy Quark Momentum Diffusion from the Lattice Using Gradient Flow.” Physical Review D, vol. 103, no. 1, 014511, American Physical Society (APS), 2021, doi:10.1103/physrevd.103.014511. short: L. Altenkort, A.M. Eller, O. Kaczmarek, L. Mazur, G.D. Moore, H.-T. Shu, Physical Review D 103 (2021). date_created: 2023-07-24T11:05:25Z date_updated: 2023-07-26T09:22:09Z department: - _id: '27' doi: 10.1103/physrevd.103.014511 extern: '1' intvolume: ' 103' 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: Heavy quark momentum diffusion from the lattice using gradient flow type: journal_article user_id: '90492' volume: 103 year: '2021' ... --- _id: '46123' article_number: '114513' 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: H.-T. full_name: Shu, H.-T. last_name: Shu citation: ama: 'Altenkort L, Eller AM, Kaczmarek O, Mazur L, Moore GD, Shu H-T. Sphaleron rate from Euclidean lattice correlators: An exploration. Physical Review D. 2021;103(11). doi:10.1103/physrevd.103.114513' apa: 'Altenkort, L., Eller, A. M., Kaczmarek, O., Mazur, L., Moore, G. D., & Shu, H.-T. (2021). Sphaleron rate from Euclidean lattice correlators: An exploration. Physical Review D, 103(11), Article 114513. https://doi.org/10.1103/physrevd.103.114513' bibtex: '@article{Altenkort_Eller_Kaczmarek_Mazur_Moore_Shu_2021, title={Sphaleron rate from Euclidean lattice correlators: An exploration}, volume={103}, DOI={10.1103/physrevd.103.114513}, number={11114513}, 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, H.-T.}, year={2021} }' chicago: 'Altenkort, Luis, Alexander M. Eller, O. Kaczmarek, Lukas Mazur, Guy D. Moore, and H.-T. Shu. “Sphaleron Rate from Euclidean Lattice Correlators: An Exploration.” Physical Review D 103, no. 11 (2021). https://doi.org/10.1103/physrevd.103.114513.' ieee: 'L. Altenkort, A. M. Eller, O. Kaczmarek, L. Mazur, G. D. Moore, and H.-T. Shu, “Sphaleron rate from Euclidean lattice correlators: An exploration,” Physical Review D, vol. 103, no. 11, Art. no. 114513, 2021, doi: 10.1103/physrevd.103.114513.' mla: 'Altenkort, Luis, et al. “Sphaleron Rate from Euclidean Lattice Correlators: An Exploration.” Physical Review D, vol. 103, no. 11, 114513, American Physical Society (APS), 2021, doi:10.1103/physrevd.103.114513.' short: L. Altenkort, A.M. Eller, O. Kaczmarek, L. Mazur, G.D. Moore, H.-T. Shu, Physical Review D 103 (2021). date_created: 2023-07-24T11:04:17Z date_updated: 2023-07-26T09:22:46Z department: - _id: '27' doi: 10.1103/physrevd.103.114513 extern: '1' intvolume: ' 103' issue: '11' 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: 'Sphaleron rate from Euclidean lattice correlators: An exploration' type: journal_article user_id: '90492' volume: 103 year: '2021' ... --- _id: '46194' author: - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Adesh full_name: Shambhu, Adesh last_name: Shambhu - first_name: Sara full_name: Faghih-Naini, Sara last_name: Faghih-Naini - first_name: Vadym full_name: Aizinger, Vadym last_name: Aizinger citation: ama: 'Kenter T, Shambhu A, Faghih-Naini S, Aizinger V. Algorithm-hardware co-design of a discontinuous Galerkin shallow-water model for a dataflow architecture on FPGA. In: Proceedings of the Platform for Advanced Scientific Computing Conference. ACM; 2021. doi:10.1145/3468267.3470617' apa: Kenter, T., Shambhu, A., Faghih-Naini, S., & Aizinger, V. (2021). Algorithm-hardware co-design of a discontinuous Galerkin shallow-water model for a dataflow architecture on FPGA. Proceedings of the Platform for Advanced Scientific Computing Conference. https://doi.org/10.1145/3468267.3470617 bibtex: '@inproceedings{Kenter_Shambhu_Faghih-Naini_Aizinger_2021, title={Algorithm-hardware co-design of a discontinuous Galerkin shallow-water model for a dataflow architecture on FPGA}, DOI={10.1145/3468267.3470617}, booktitle={Proceedings of the Platform for Advanced Scientific Computing Conference}, publisher={ACM}, author={Kenter, Tobias and Shambhu, Adesh and Faghih-Naini, Sara and Aizinger, Vadym}, year={2021} }' chicago: Kenter, Tobias, Adesh Shambhu, Sara Faghih-Naini, and Vadym Aizinger. “Algorithm-Hardware Co-Design of a Discontinuous Galerkin Shallow-Water Model for a Dataflow Architecture on FPGA.” In Proceedings of the Platform for Advanced Scientific Computing Conference. ACM, 2021. https://doi.org/10.1145/3468267.3470617. ieee: 'T. Kenter, A. Shambhu, S. Faghih-Naini, and V. Aizinger, “Algorithm-hardware co-design of a discontinuous Galerkin shallow-water model for a dataflow architecture on FPGA,” 2021, doi: 10.1145/3468267.3470617.' mla: Kenter, Tobias, et al. “Algorithm-Hardware Co-Design of a Discontinuous Galerkin Shallow-Water Model for a Dataflow Architecture on FPGA.” Proceedings of the Platform for Advanced Scientific Computing Conference, ACM, 2021, doi:10.1145/3468267.3470617. short: 'T. Kenter, A. Shambhu, S. Faghih-Naini, V. Aizinger, in: Proceedings of the Platform for Advanced Scientific Computing Conference, ACM, 2021.' date_created: 2023-07-28T11:58:14Z date_updated: 2023-07-28T12:03:19Z department: - _id: '27' - _id: '518' doi: 10.1145/3468267.3470617 language: - iso: eng main_file_link: - open_access: '1' url: https://dl.acm.org/doi/pdf/10.1145/3468267.3470617 oa: '1' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Proceedings of the Platform for Advanced Scientific Computing Conference publication_status: published publisher: ACM quality_controlled: '1' status: public title: Algorithm-hardware co-design of a discontinuous Galerkin shallow-water model for a dataflow architecture on FPGA type: conference user_id: '3145' year: '2021' ... --- _id: '46195' author: - first_name: Martin full_name: Karp, Martin last_name: Karp - first_name: Artur full_name: Podobas, Artur last_name: Podobas - first_name: Niclas full_name: Jansson, Niclas last_name: Jansson - 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 - first_name: Philipp full_name: Schlatter, Philipp last_name: Schlatter - first_name: Stefano full_name: Markidis, Stefano last_name: Markidis citation: ama: 'Karp M, Podobas A, Jansson N, et al. High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection. In: 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS). IEEE; 2021. doi:10.1109/ipdps49936.2021.00116' apa: 'Karp, M., Podobas, A., Jansson, N., Kenter, T., Plessl, C., Schlatter, P., & Markidis, S. (2021). High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection. 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS). https://doi.org/10.1109/ipdps49936.2021.00116' bibtex: '@inproceedings{Karp_Podobas_Jansson_Kenter_Plessl_Schlatter_Markidis_2021, title={High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection}, DOI={10.1109/ipdps49936.2021.00116}, booktitle={2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS)}, publisher={IEEE}, author={Karp, Martin and Podobas, Artur and Jansson, Niclas and Kenter, Tobias and Plessl, Christian and Schlatter, Philipp and Markidis, Stefano}, year={2021} }' chicago: 'Karp, Martin, Artur Podobas, Niclas Jansson, Tobias Kenter, Christian Plessl, Philipp Schlatter, and Stefano Markidis. “High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection.” In 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS). IEEE, 2021. https://doi.org/10.1109/ipdps49936.2021.00116.' ieee: 'M. Karp et al., “High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection,” 2021, doi: 10.1109/ipdps49936.2021.00116.' mla: 'Karp, Martin, et al. “High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection.” 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS), IEEE, 2021, doi:10.1109/ipdps49936.2021.00116.' short: 'M. Karp, A. Podobas, N. Jansson, T. Kenter, C. Plessl, P. Schlatter, S. Markidis, in: 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS), IEEE, 2021.' date_created: 2023-07-28T12:04:27Z date_updated: 2023-07-28T12:05:15Z department: - _id: '27' - _id: '518' doi: 10.1109/ipdps49936.2021.00116 language: - iso: eng publication: 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS) publication_status: published publisher: IEEE quality_controlled: '1' status: public title: 'High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection' type: conference user_id: '3145' year: '2021' ... --- _id: '21587' abstract: - lang: eng text: Solving partial differential equations on unstructured grids is a cornerstone of engineering and scientific computing. Nowadays, heterogeneous parallel platforms with CPUs, GPUs, and FPGAs enable energy-efficient and computationally demanding simulations. We developed the HighPerMeshes C++-embedded Domain-Specific Language (DSL) for bridging the abstraction gap between the mathematical and algorithmic formulation of mesh-based algorithms for PDE problems on the one hand and an increasing number of heterogeneous platforms with their different parallel programming and runtime models on the other hand. Thus, the HighPerMeshes DSL aims at higher productivity in the code development process for multiple target platforms. We introduce the concepts as well as the basic structure of the HighPerMeshes DSL, and demonstrate its usage with three examples, a Poisson and monodomain problem, respectively, solved by the continuous finite element method, and the discontinuous Galerkin method for Maxwell’s equation. The mapping of the abstract algorithmic description onto parallel hardware, including distributed memory compute clusters, is presented. Finally, the achievable performance and scalability are demonstrated for a typical example problem on a multi-core CPU cluster. author: - first_name: Samer full_name: Alhaddad, Samer id: '42456' last_name: Alhaddad - first_name: Jens full_name: Förstner, Jens id: '158' last_name: Förstner orcid: 0000-0001-7059-9862 - first_name: Stefan full_name: Groth, Stefan last_name: Groth - first_name: Daniel full_name: Grünewald, Daniel last_name: Grünewald - first_name: Yevgen full_name: Grynko, Yevgen id: '26059' last_name: Grynko - first_name: Frank full_name: Hannig, Frank last_name: Hannig - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Franz-Josef full_name: Pfreundt, Franz-Josef last_name: Pfreundt - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Merlind full_name: Schotte, Merlind last_name: Schotte - first_name: Thomas full_name: Steinke, Thomas last_name: Steinke - first_name: Jürgen full_name: Teich, Jürgen last_name: Teich - first_name: Martin full_name: Weiser, Martin last_name: Weiser - first_name: Florian full_name: Wende, Florian last_name: Wende citation: ama: 'Alhaddad S, Förstner J, Groth S, et al. HighPerMeshes – A Domain-Specific Language for Numerical Algorithms on Unstructured Grids. In: Euro-Par 2020: Parallel Processing Workshops. ; 2021. doi:10.1007/978-3-030-71593-9_15' apa: 'Alhaddad, S., Förstner, J., Groth, S., Grünewald, D., Grynko, Y., Hannig, F., Kenter, T., Pfreundt, F.-J., Plessl, C., Schotte, M., Steinke, T., Teich, J., Weiser, M., & Wende, F. (2021). HighPerMeshes – A Domain-Specific Language for Numerical Algorithms on Unstructured Grids. In Euro-Par 2020: Parallel Processing Workshops. https://doi.org/10.1007/978-3-030-71593-9_15' bibtex: '@inbook{Alhaddad_Förstner_Groth_Grünewald_Grynko_Hannig_Kenter_Pfreundt_Plessl_Schotte_et al._2021, place={Cham}, title={HighPerMeshes – A Domain-Specific Language for Numerical Algorithms on Unstructured Grids}, DOI={10.1007/978-3-030-71593-9_15}, booktitle={Euro-Par 2020: Parallel Processing Workshops}, author={Alhaddad, Samer and Förstner, Jens and Groth, Stefan and Grünewald, Daniel and Grynko, Yevgen and Hannig, Frank and Kenter, Tobias and Pfreundt, Franz-Josef and Plessl, Christian and Schotte, Merlind and et al.}, year={2021} }' chicago: 'Alhaddad, Samer, Jens Förstner, Stefan Groth, Daniel Grünewald, Yevgen Grynko, Frank Hannig, Tobias Kenter, et al. “HighPerMeshes – A Domain-Specific Language for Numerical Algorithms on Unstructured Grids.” In Euro-Par 2020: Parallel Processing Workshops. Cham, 2021. https://doi.org/10.1007/978-3-030-71593-9_15.' ieee: 'S. Alhaddad et al., “HighPerMeshes – A Domain-Specific Language for Numerical Algorithms on Unstructured Grids,” in Euro-Par 2020: Parallel Processing Workshops, Cham, 2021.' mla: 'Alhaddad, Samer, et al. “HighPerMeshes – A Domain-Specific Language for Numerical Algorithms on Unstructured Grids.” Euro-Par 2020: Parallel Processing Workshops, 2021, doi:10.1007/978-3-030-71593-9_15.' short: 'S. Alhaddad, J. Förstner, S. Groth, D. Grünewald, Y. Grynko, F. Hannig, T. Kenter, F.-J. Pfreundt, C. Plessl, M. Schotte, T. Steinke, J. Teich, M. Weiser, F. Wende, in: Euro-Par 2020: Parallel Processing Workshops, Cham, 2021.' date_created: 2021-03-31T19:39:42Z date_updated: 2023-09-26T11:40:25Z ddc: - '004' department: - _id: '61' - _id: '230' - _id: '429' - _id: '27' - _id: '518' doi: 10.1007/978-3-030-71593-9_15 file: - access_level: closed content_type: application/pdf creator: fossie date_created: 2021-03-31T19:42:52Z date_updated: 2021-03-31T19:42:52Z file_id: '21588' file_name: 2021-03 Alhaddad2021_Chapter_HighPerMeshesADomain-SpecificL.pdf file_size: 564398 relation: main_file success: 1 file_date_updated: 2021-03-31T19:42:52Z has_accepted_license: '1' keyword: - tet_topic_hpc language: - iso: eng place: Cham project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: 'Euro-Par 2020: Parallel Processing Workshops' publication_identifier: isbn: - '9783030715922' - '9783030715939' issn: - 0302-9743 - 1611-3349 publication_status: published quality_controlled: '1' status: public title: HighPerMeshes – A Domain-Specific Language for Numerical Algorithms on Unstructured Grids type: book_chapter user_id: '15278' year: '2021' ... --- _id: '29936' author: - first_name: Arjun full_name: Ramaswami, Arjun id: '49171' last_name: Ramaswami orcid: https://orcid.org/0000-0002-0909-1178 - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - 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: 'Ramaswami A, Kenter T, Kühne T, Plessl C. Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In: Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing; 2021. doi:10.1007/978-3-030-79025-7_21' apa: Ramaswami, A., Kenter, T., Kühne, T., & Plessl, C. (2021). Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing. https://doi.org/10.1007/978-3-030-79025-7_21 bibtex: '@inbook{Ramaswami_Kenter_Kühne_Plessl_2021, place={Cham}, title={Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing}, DOI={10.1007/978-3-030-79025-7_21}, booktitle={Applied Reconfigurable Computing. Architectures, Tools, and Applications}, publisher={Springer International Publishing}, author={Ramaswami, Arjun and Kenter, Tobias and Kühne, Thomas and Plessl, Christian}, year={2021} }' chicago: 'Ramaswami, Arjun, Tobias Kenter, Thomas Kühne, and Christian Plessl. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Cham: Springer International Publishing, 2021. https://doi.org/10.1007/978-3-030-79025-7_21.' ieee: 'A. Ramaswami, T. Kenter, T. Kühne, and C. Plessl, “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing,” in Applied Reconfigurable Computing. Architectures, Tools, and Applications, Cham: Springer International Publishing, 2021.' mla: Ramaswami, Arjun, et al. “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing.” Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, 2021, doi:10.1007/978-3-030-79025-7_21. short: 'A. Ramaswami, T. Kenter, T. Kühne, C. Plessl, in: Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, Cham, 2021.' conference: name: Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications date_created: 2022-02-21T14:22:01Z date_updated: 2023-09-26T11:40:45Z department: - _id: '27' - _id: '518' - _id: '304' doi: 10.1007/978-3-030-79025-7_21 language: - iso: eng place: Cham publication: Applied Reconfigurable Computing. Architectures, Tools, and Applications publication_identifier: isbn: - '9783030790240' - '9783030790257' issn: - 0302-9743 - 1611-3349 publication_status: published publisher: Springer International Publishing quality_controlled: '1' status: public title: Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing type: book_chapter user_id: '15278' year: '2021' ... --- _id: '24788' author: - first_name: Samer full_name: Alhaddad, Samer id: '42456' last_name: Alhaddad - first_name: Jens full_name: Förstner, Jens id: '158' last_name: Förstner orcid: 0000-0001-7059-9862 - first_name: Stefan full_name: Groth, Stefan last_name: Groth - first_name: Daniel full_name: Grünewald, Daniel last_name: Grünewald - first_name: Yevgen full_name: Grynko, Yevgen id: '26059' last_name: Grynko - first_name: Frank full_name: Hannig, Frank last_name: Hannig - first_name: Tobias full_name: Kenter, Tobias id: '3145' last_name: Kenter - first_name: Franz‐Josef full_name: Pfreundt, Franz‐Josef last_name: Pfreundt - first_name: Christian full_name: Plessl, Christian id: '16153' last_name: Plessl orcid: 0000-0001-5728-9982 - first_name: Merlind full_name: Schotte, Merlind last_name: Schotte - first_name: Thomas full_name: Steinke, Thomas last_name: Steinke - first_name: Jürgen full_name: Teich, Jürgen last_name: Teich - first_name: Martin full_name: Weiser, Martin last_name: Weiser - first_name: Florian full_name: Wende, Florian last_name: Wende citation: ama: 'Alhaddad S, Förstner J, Groth S, et al. The HighPerMeshes framework for numerical algorithms on unstructured grids. Concurrency and Computation: Practice and Experience. Published online 2021:e6616. doi:10.1002/cpe.6616' apa: 'Alhaddad, S., Förstner, J., Groth, S., Grünewald, D., Grynko, Y., Hannig, F., Kenter, T., Pfreundt, F., Plessl, C., Schotte, M., Steinke, T., Teich, J., Weiser, M., & Wende, F. (2021). The HighPerMeshes framework for numerical algorithms on unstructured grids. Concurrency and Computation: Practice and Experience, e6616. https://doi.org/10.1002/cpe.6616' bibtex: '@article{Alhaddad_Förstner_Groth_Grünewald_Grynko_Hannig_Kenter_Pfreundt_Plessl_Schotte_et al._2021, title={The HighPerMeshes framework for numerical algorithms on unstructured grids}, DOI={10.1002/cpe.6616}, journal={Concurrency and Computation: Practice and Experience}, author={Alhaddad, Samer and Förstner, Jens and Groth, Stefan and Grünewald, Daniel and Grynko, Yevgen and Hannig, Frank and Kenter, Tobias and Pfreundt, Franz‐Josef and Plessl, Christian and Schotte, Merlind and et al.}, year={2021}, pages={e6616} }' chicago: 'Alhaddad, Samer, Jens Förstner, Stefan Groth, Daniel Grünewald, Yevgen Grynko, Frank Hannig, Tobias Kenter, et al. “The HighPerMeshes Framework for Numerical Algorithms on Unstructured Grids.” Concurrency and Computation: Practice and Experience, 2021, e6616. https://doi.org/10.1002/cpe.6616.' ieee: 'S. Alhaddad et al., “The HighPerMeshes framework for numerical algorithms on unstructured grids,” Concurrency and Computation: Practice and Experience, p. e6616, 2021, doi: 10.1002/cpe.6616.' mla: 'Alhaddad, Samer, et al. “The HighPerMeshes Framework for Numerical Algorithms on Unstructured Grids.” Concurrency and Computation: Practice and Experience, 2021, p. e6616, doi:10.1002/cpe.6616.' short: 'S. Alhaddad, J. Förstner, S. Groth, D. Grünewald, Y. Grynko, F. Hannig, T. Kenter, F. Pfreundt, C. Plessl, M. Schotte, T. Steinke, J. Teich, M. Weiser, F. Wende, Concurrency and Computation: Practice and Experience (2021) e6616.' date_created: 2021-09-22T06:15:50Z date_updated: 2023-09-26T11:42:19Z ddc: - '004' department: - _id: '61' - _id: '230' - _id: '27' - _id: '518' doi: 10.1002/cpe.6616 file: - access_level: open_access content_type: application/pdf creator: fossie date_created: 2021-09-22T06:19:29Z date_updated: 2021-09-22T06:19:29Z file_id: '24789' file_name: 2021-09 Alhaddad - Concurrency... - The HighPerMeshes framework for numerical algorithms on unstructured grids.pdf file_size: 2300152 relation: main_file file_date_updated: 2021-09-22T06:19:29Z has_accepted_license: '1' keyword: - tet_topic_hpc language: - iso: eng oa: '1' page: e6616 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '33' grant_number: 01|H16005A name: HighPerMeshes publication: 'Concurrency and Computation: Practice and Experience' publication_identifier: issn: - 1532-0626 - 1532-0634 publication_status: published quality_controlled: '1' status: public title: The HighPerMeshes framework for numerical algorithms on unstructured grids type: journal_article user_id: '15278' year: '2021' ... --- _id: '32240' abstract: - lang: eng text:

The effect of traces of ethanol in supercritical carbon dioxide on the mixture's thermodynamic properties is studied by molecular simulations and Taylor dispersion measurements.

author: - first_name: René Spencer full_name: Chatwell, René Spencer last_name: Chatwell - first_name: Gabriela full_name: Guevara-Carrion, Gabriela last_name: Guevara-Carrion - first_name: Yuri full_name: Gaponenko, Yuri last_name: Gaponenko - first_name: Valentina full_name: Shevtsova, Valentina last_name: Shevtsova - first_name: Jadran full_name: Vrabec, Jadran last_name: Vrabec citation: ama: Chatwell RS, Guevara-Carrion G, Gaponenko Y, Shevtsova V, Vrabec J. Diffusion of the carbon dioxide–ethanol mixture in the extended critical region. Physical Chemistry Chemical Physics. 2021;23(4):3106-3115. doi:10.1039/d0cp04985a apa: Chatwell, R. S., Guevara-Carrion, G., Gaponenko, Y., Shevtsova, V., & Vrabec, J. (2021). Diffusion of the carbon dioxide–ethanol mixture in the extended critical region. Physical Chemistry Chemical Physics, 23(4), 3106–3115. https://doi.org/10.1039/d0cp04985a bibtex: '@article{Chatwell_Guevara-Carrion_Gaponenko_Shevtsova_Vrabec_2021, title={Diffusion of the carbon dioxide–ethanol mixture in the extended critical region}, volume={23}, DOI={10.1039/d0cp04985a}, number={4}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Chatwell, René Spencer and Guevara-Carrion, Gabriela and Gaponenko, Yuri and Shevtsova, Valentina and Vrabec, Jadran}, year={2021}, pages={3106–3115} }' chicago: 'Chatwell, René Spencer, Gabriela Guevara-Carrion, Yuri Gaponenko, Valentina Shevtsova, and Jadran Vrabec. “Diffusion of the Carbon Dioxide–Ethanol Mixture in the Extended Critical Region.” Physical Chemistry Chemical Physics 23, no. 4 (2021): 3106–15. https://doi.org/10.1039/d0cp04985a.' ieee: 'R. S. Chatwell, G. Guevara-Carrion, Y. Gaponenko, V. Shevtsova, and J. Vrabec, “Diffusion of the carbon dioxide–ethanol mixture in the extended critical region,” Physical Chemistry Chemical Physics, vol. 23, no. 4, pp. 3106–3115, 2021, doi: 10.1039/d0cp04985a.' mla: Chatwell, René Spencer, et al. “Diffusion of the Carbon Dioxide–Ethanol Mixture in the Extended Critical Region.” Physical Chemistry Chemical Physics, vol. 23, no. 4, Royal Society of Chemistry (RSC), 2021, pp. 3106–15, doi:10.1039/d0cp04985a. short: R.S. Chatwell, G. Guevara-Carrion, Y. Gaponenko, V. Shevtsova, J. Vrabec, Physical Chemistry Chemical Physics 23 (2021) 3106–3115. date_created: 2022-06-28T07:23:22Z date_updated: 2023-09-27T10:24:39Z department: - _id: '27' doi: 10.1039/d0cp04985a intvolume: ' 23' issue: '4' keyword: - Physical and Theoretical Chemistry - General Physics and Astronomy language: - iso: eng page: 3106-3115 publication: Physical Chemistry Chemical Physics publication_identifier: issn: - 1463-9076 - 1463-9084 publication_status: published publisher: Royal Society of Chemistry (RSC) quality_controlled: '1' status: public title: Diffusion of the carbon dioxide–ethanol mixture in the extended critical region type: journal_article user_id: '15278' volume: 23 year: '2021' ... --- _id: '29937' author: - first_name: Martin full_name: Karp, Martin last_name: Karp - first_name: Artur full_name: Podobas, Artur last_name: Podobas - first_name: Niclas full_name: Jansson, Niclas last_name: Jansson - 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 - first_name: Philipp full_name: Schlatter, Philipp last_name: Schlatter - first_name: Stefano full_name: Markidis, Stefano last_name: Markidis citation: ama: 'Karp M, Podobas A, Jansson N, et al. High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection. In: 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS). IEEE; 2021. doi:10.1109/ipdps49936.2021.00116' apa: 'Karp, M., Podobas, A., Jansson, N., Kenter, T., Plessl, C., Schlatter, P., & Markidis, S. (2021). High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection. 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS). https://doi.org/10.1109/ipdps49936.2021.00116' bibtex: '@inproceedings{Karp_Podobas_Jansson_Kenter_Plessl_Schlatter_Markidis_2021, title={High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection}, DOI={10.1109/ipdps49936.2021.00116}, booktitle={2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS)}, publisher={IEEE}, author={Karp, Martin and Podobas, Artur and Jansson, Niclas and Kenter, Tobias and Plessl, Christian and Schlatter, Philipp and Markidis, Stefano}, year={2021} }' chicago: 'Karp, Martin, Artur Podobas, Niclas Jansson, Tobias Kenter, Christian Plessl, Philipp Schlatter, and Stefano Markidis. “High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection.” In 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS). IEEE, 2021. https://doi.org/10.1109/ipdps49936.2021.00116.' ieee: 'M. Karp et al., “High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection,” 2021, doi: 10.1109/ipdps49936.2021.00116.' mla: 'Karp, Martin, et al. “High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection.” 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS), IEEE, 2021, doi:10.1109/ipdps49936.2021.00116.' short: 'M. Karp, A. Podobas, N. Jansson, T. Kenter, C. Plessl, P. Schlatter, S. Markidis, in: 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS), IEEE, 2021.' date_created: 2022-02-21T14:26:37Z date_updated: 2024-01-22T09:59:13Z department: - _id: '27' - _id: '518' doi: 10.1109/ipdps49936.2021.00116 language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS) publication_status: published publisher: IEEE quality_controlled: '1' status: public title: 'High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection' type: conference user_id: '3145' year: '2021' ... --- _id: '18789' author: - first_name: Tobias full_name: Nickchen, Tobias last_name: Nickchen - first_name: Gregor full_name: Engels, Gregor last_name: Engels - first_name: Johannes full_name: Lohn, Johannes last_name: Lohn citation: ama: 'Nickchen T, Engels G, Lohn J. Opportunities of 3D Machine Learning for Manufacturability Analysis and Component Recognition in the Additive Manufacturing Process Chain. In: Industrializing Additive Manufacturing. Cham; 2020. doi:10.1007/978-3-030-54334-1_4' apa: Nickchen, T., Engels, G., & Lohn, J. (2020). Opportunities of 3D Machine Learning for Manufacturability Analysis and Component Recognition in the Additive Manufacturing Process Chain. In Industrializing Additive Manufacturing. Cham. https://doi.org/10.1007/978-3-030-54334-1_4 bibtex: '@inbook{Nickchen_Engels_Lohn_2020, place={Cham}, title={Opportunities of 3D Machine Learning for Manufacturability Analysis and Component Recognition in the Additive Manufacturing Process Chain}, DOI={10.1007/978-3-030-54334-1_4}, booktitle={Industrializing Additive Manufacturing}, author={Nickchen, Tobias and Engels, Gregor and Lohn, Johannes}, year={2020} }' chicago: Nickchen, Tobias, Gregor Engels, and Johannes Lohn. “Opportunities of 3D Machine Learning for Manufacturability Analysis and Component Recognition in the Additive Manufacturing Process Chain.” In Industrializing Additive Manufacturing. Cham, 2020. https://doi.org/10.1007/978-3-030-54334-1_4. ieee: T. Nickchen, G. Engels, and J. Lohn, “Opportunities of 3D Machine Learning for Manufacturability Analysis and Component Recognition in the Additive Manufacturing Process Chain,” in Industrializing Additive Manufacturing, Cham, 2020. mla: Nickchen, Tobias, et al. “Opportunities of 3D Machine Learning for Manufacturability Analysis and Component Recognition in the Additive Manufacturing Process Chain.” Industrializing Additive Manufacturing, 2020, doi:10.1007/978-3-030-54334-1_4. short: 'T. Nickchen, G. Engels, J. Lohn, in: Industrializing Additive Manufacturing, Cham, 2020.' conference: end_date: 2020-09-03 start_date: 2020-09-01 date_created: 2020-09-01T13:49:42Z date_updated: 2022-01-06T06:53:52Z ddc: - '000' department: - _id: '534' - _id: '624' - _id: '27' - _id: '66' - _id: '219' doi: 10.1007/978-3-030-54334-1_4 language: - iso: eng place: Cham publication: Industrializing Additive Manufacturing publication_identifier: isbn: - '9783030543334' - '9783030543341' publication_status: published status: public title: Opportunities of 3D Machine Learning for Manufacturability Analysis and Component Recognition in the Additive Manufacturing Process Chain type: book_chapter user_id: '27340' year: '2020' ... --- _id: '32246' abstract: - lang: eng text:

State-of-the-art methods in materials science such as artificial intelligence and data-driven techniques advance the investigation of photovoltaic materials.

author: - first_name: Hossein full_name: Mirhosseini, Hossein last_name: Mirhosseini - first_name: Ramya full_name: Kormath Madam Raghupathy, Ramya last_name: Kormath Madam Raghupathy - first_name: Sudhir K. full_name: Sahoo, Sudhir K. last_name: Sahoo - first_name: Hendrik full_name: Wiebeler, Hendrik last_name: Wiebeler - first_name: Manjusha full_name: Chugh, Manjusha last_name: Chugh - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne citation: ama: Mirhosseini H, Kormath Madam Raghupathy R, Sahoo SK, Wiebeler H, Chugh M, Kühne TD. In silico investigation of Cu(In,Ga)Se2-based solar cells. Physical Chemistry Chemical Physics. 2020;22(46):26682-26701. doi:10.1039/d0cp04712k apa: Mirhosseini, H., Kormath Madam Raghupathy, R., Sahoo, S. K., Wiebeler, H., Chugh, M., & Kühne, T. D. (2020). In silico investigation of Cu(In,Ga)Se2-based solar cells. Physical Chemistry Chemical Physics, 22(46), 26682–26701. https://doi.org/10.1039/d0cp04712k bibtex: '@article{Mirhosseini_Kormath Madam Raghupathy_Sahoo_Wiebeler_Chugh_Kühne_2020, title={In silico investigation of Cu(In,Ga)Se2-based solar cells}, volume={22}, DOI={10.1039/d0cp04712k}, number={46}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Mirhosseini, Hossein and Kormath Madam Raghupathy, Ramya and Sahoo, Sudhir K. and Wiebeler, Hendrik and Chugh, Manjusha and Kühne, Thomas D.}, year={2020}, pages={26682–26701} }' chicago: 'Mirhosseini, Hossein, Ramya Kormath Madam Raghupathy, Sudhir K. Sahoo, Hendrik Wiebeler, Manjusha Chugh, and Thomas D. Kühne. “In Silico Investigation of Cu(In,Ga)Se2-Based Solar Cells.” Physical Chemistry Chemical Physics 22, no. 46 (2020): 26682–701. https://doi.org/10.1039/d0cp04712k.' ieee: 'H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler, M. Chugh, and T. D. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells,” Physical Chemistry Chemical Physics, vol. 22, no. 46, pp. 26682–26701, 2020, doi: 10.1039/d0cp04712k.' mla: Mirhosseini, Hossein, et al. “In Silico Investigation of Cu(In,Ga)Se2-Based Solar Cells.” Physical Chemistry Chemical Physics, vol. 22, no. 46, Royal Society of Chemistry (RSC), 2020, pp. 26682–701, doi:10.1039/d0cp04712k. short: H. Mirhosseini, R. Kormath Madam Raghupathy, S.K. Sahoo, H. Wiebeler, M. Chugh, T.D. Kühne, Physical Chemistry Chemical Physics 22 (2020) 26682–26701. date_created: 2022-06-28T08:02:39Z date_updated: 2022-06-28T08:03:05Z department: - _id: '27' doi: 10.1039/d0cp04712k intvolume: ' 22' issue: '46' keyword: - Physical and Theoretical Chemistry - General Physics and Astronomy language: - iso: eng page: 26682-26701 project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Physical Chemistry Chemical Physics publication_identifier: issn: - 1463-9076 - 1463-9084 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: In silico investigation of Cu(In,Ga)Se2-based solar cells type: journal_article user_id: '15278' volume: 22 year: '2020' ...