{"author":[{"last_name":"Lass","full_name":"Lass, Michael","first_name":"Michael","id":"24135","orcid":"0000-0002-5708-7632"},{"last_name":"Schade","full_name":"Schade, Robert","orcid":"0000-0002-6268-539","first_name":"Robert","id":"75963"},{"first_name":"Thomas","id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne"},{"id":"16153","orcid":"0000-0001-5728-9982","first_name":"Christian","full_name":"Plessl, Christian","last_name":"Plessl"}],"status":"public","_id":"16898","conference":{"name":"SC20: International Conference for High Performance Computing, Networking, Storage and Analysis (SC)","location":"Atlanta, GA, US"},"year":"2020","page":"1127-1140","type":"conference","publication":"Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)","date_created":"2020-04-28T14:44:21Z","place":"Los Alamitos, CA, USA","abstract":[{"text":"Electronic structure calculations based on density-functional theory (DFT)\r\nrepresent a significant part of today's HPC workloads and pose high demands on\r\nhigh-performance computing resources. To perform these quantum-mechanical DFT\r\ncalculations on complex large-scale systems, so-called linear scaling methods\r\ninstead of conventional cubic scaling methods are required. In this work, we\r\ntake up the idea of the submatrix method and apply it to the DFT computations\r\nin the software package CP2K. For that purpose, we transform the underlying\r\nnumeric operations on distributed, large, sparse matrices into computations on\r\nlocal, much smaller and nearly dense matrices. This allows us to exploit the\r\nfull floating-point performance of modern CPUs and to make use of dedicated\r\naccelerator hardware, where performance has been limited by memory bandwidth\r\nbefore. We demonstrate both functionality and performance of our implementation\r\nand show how it can be accelerated with GPUs and FPGAs.","lang":"eng"}],"doi":"10.1109/SC41405.2020.00084","date_updated":"2023-08-02T14:55:59Z","language":[{"iso":"eng"}],"quality_controlled":"1","title":"A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K","external_id":{"arxiv":["2004.10811"]},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"grant_number":"PL 595/2-1 / 320898746","name":"Performance and Efficiency in HPC with Custom Computing","_id":"32"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"citation":{"mla":"Lass, Michael, et al. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” <i>Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)</i>, IEEE Computer Society, 2020, pp. 1127–40, doi:<a href=\"https://doi.org/10.1109/SC41405.2020.00084\">10.1109/SC41405.2020.00084</a>.","ieee":"M. Lass, R. Schade, T. Kühne, and C. Plessl, “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K,” in <i>Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)</i>, Atlanta, GA, US, 2020, pp. 1127–1140, doi: <a href=\"https://doi.org/10.1109/SC41405.2020.00084\">10.1109/SC41405.2020.00084</a>.","apa":"Lass, M., Schade, R., Kühne, T., &#38; Plessl, C. (2020). A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. <i>Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)</i>, 1127–1140. <a href=\"https://doi.org/10.1109/SC41405.2020.00084\">https://doi.org/10.1109/SC41405.2020.00084</a>","short":"M. Lass, R. Schade, T. Kühne, C. Plessl, in: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, Los Alamitos, CA, USA, 2020, pp. 1127–1140.","bibtex":"@inproceedings{Lass_Schade_Kühne_Plessl_2020, place={Los Alamitos, CA, USA}, title={A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K}, DOI={<a href=\"https://doi.org/10.1109/SC41405.2020.00084\">10.1109/SC41405.2020.00084</a>}, booktitle={Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)}, publisher={IEEE Computer Society}, author={Lass, Michael and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2020}, pages={1127–1140} }","ama":"Lass M, Schade R, Kühne T, Plessl C. A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. In: <i>Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)</i>. IEEE Computer Society; 2020:1127-1140. doi:<a href=\"https://doi.org/10.1109/SC41405.2020.00084\">10.1109/SC41405.2020.00084</a>","chicago":"Lass, Michael, Robert Schade, Thomas Kühne, and Christian Plessl. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” In <i>Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)</i>, 1127–40. Los Alamitos, CA, USA: IEEE Computer Society, 2020. <a href=\"https://doi.org/10.1109/SC41405.2020.00084\">https://doi.org/10.1109/SC41405.2020.00084</a>."},"publisher":"IEEE Computer Society","user_id":"75963","main_file_link":[{"url":"https://ieeexplore.ieee.org/document/9355245"}]}