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Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors. <i>The Journal of Physical Chemistry C</i>. 2021;125(40):21824-21830. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">10.1021/acs.jpcc.1c05666</a>","chicago":"Dong, Chuan-Ding, and Stefan Schumacher. “Microscopic Insights into Charge Formation and Energetics in N-Doped Organic Semiconductors.” <i>The Journal of Physical Chemistry C</i> 125, no. 40 (2021): 21824–30. <a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">https://doi.org/10.1021/acs.jpcc.1c05666</a>.","ieee":"C.-D. Dong and S. Schumacher, “Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors,” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 40, pp. 21824–21830, 2021, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">10.1021/acs.jpcc.1c05666</a>."},"page":"21824-21830","intvolume":"       125","year":"2021","date_created":"2023-01-26T15:49:13Z","author":[{"first_name":"Chuan-Ding","last_name":"Dong","id":"67188","full_name":"Dong, Chuan-Ding"},{"first_name":"Stefan","id":"27271","full_name":"Schumacher, Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951"}],"volume":125,"publisher":"American Chemical Society (ACS)","date_updated":"2025-12-16T11:17:39Z","doi":"10.1021/acs.jpcc.1c05666","title":"Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors","type":"journal_article","publication":"The Journal of Physical Chemistry C","status":"public","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"40433","language":[{"iso":"eng"}],"keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"]},{"publication":"Industrializing Additive Manufacturing","type":"book_chapter","status":"public","department":[{"_id":"534"},{"_id":"624"},{"_id":"27"},{"_id":"66"},{"_id":"219"}],"user_id":"27340","_id":"18789","language":[{"iso":"eng"}],"ddc":["000"],"publication_identifier":{"isbn":["9783030543334","9783030543341"]},"publication_status":"published","citation":{"mla":"Nickchen, Tobias, et al. “Opportunities of 3D Machine Learning for Manufacturability Analysis and Component Recognition in the Additive Manufacturing Process Chain.” <i>Industrializing Additive Manufacturing</i>, 2020, doi:<a href=\"https://doi.org/10.1007/978-3-030-54334-1_4\">10.1007/978-3-030-54334-1_4</a>.","short":"T. Nickchen, G. Engels, J. Lohn, in: Industrializing Additive Manufacturing, Cham, 2020.","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={<a href=\"https://doi.org/10.1007/978-3-030-54334-1_4\">10.1007/978-3-030-54334-1_4</a>}, booktitle={Industrializing Additive Manufacturing}, author={Nickchen, Tobias and Engels, Gregor and Lohn, Johannes}, year={2020} }","apa":"Nickchen, T., Engels, G., &#38; Lohn, J. (2020). Opportunities of 3D Machine Learning for Manufacturability Analysis and Component Recognition in the Additive Manufacturing Process Chain. In <i>Industrializing Additive Manufacturing</i>. Cham. <a href=\"https://doi.org/10.1007/978-3-030-54334-1_4\">https://doi.org/10.1007/978-3-030-54334-1_4</a>","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: <i>Industrializing Additive Manufacturing</i>. Cham; 2020. doi:<a href=\"https://doi.org/10.1007/978-3-030-54334-1_4\">10.1007/978-3-030-54334-1_4</a>","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 <i>Industrializing Additive Manufacturing</i>, Cham, 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 <i>Industrializing Additive Manufacturing</i>. Cham, 2020. <a href=\"https://doi.org/10.1007/978-3-030-54334-1_4\">https://doi.org/10.1007/978-3-030-54334-1_4</a>."},"year":"2020","place":"Cham","author":[{"full_name":"Nickchen, Tobias","last_name":"Nickchen","first_name":"Tobias"},{"last_name":"Engels","full_name":"Engels, Gregor","first_name":"Gregor"},{"first_name":"Johannes","full_name":"Lohn, Johannes","last_name":"Lohn"}],"date_created":"2020-09-01T13:49:42Z","date_updated":"2022-01-06T06:53:52Z","conference":{"start_date":"2020-09-01","end_date":"2020-09-03"},"doi":"10.1007/978-3-030-54334-1_4","title":"Opportunities of 3D Machine Learning for Manufacturability Analysis and Component Recognition in the Additive Manufacturing Process Chain"},{"doi":"10.1039/d0cp04712k","title":"<i>In silico</i> investigation of Cu(In,Ga)Se<sub>2</sub>-based solar cells","author":[{"first_name":"Hossein","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini"},{"full_name":"Kormath Madam Raghupathy, Ramya","last_name":"Kormath Madam Raghupathy","first_name":"Ramya"},{"first_name":"Sudhir K.","last_name":"Sahoo","full_name":"Sahoo, Sudhir K."},{"last_name":"Wiebeler","full_name":"Wiebeler, Hendrik","first_name":"Hendrik"},{"first_name":"Manjusha","last_name":"Chugh","full_name":"Chugh, Manjusha"},{"last_name":"Kühne","full_name":"Kühne, Thomas D.","first_name":"Thomas D."}],"date_created":"2022-06-28T08:02:39Z","volume":22,"date_updated":"2022-06-28T08:03:05Z","publisher":"Royal Society of Chemistry (RSC)","citation":{"ama":"Mirhosseini H, Kormath Madam Raghupathy R, Sahoo SK, Wiebeler H, Chugh M, Kühne TD. <i>In silico</i> investigation of Cu(In,Ga)Se<sub>2</sub>-based solar cells. <i>Physical Chemistry Chemical Physics</i>. 2020;22(46):26682-26701. doi:<a href=\"https://doi.org/10.1039/d0cp04712k\">10.1039/d0cp04712k</a>","chicago":"Mirhosseini, Hossein, Ramya Kormath Madam Raghupathy, Sudhir K. Sahoo, Hendrik Wiebeler, Manjusha Chugh, and Thomas D. Kühne. “<i>In Silico</i> Investigation of Cu(In,Ga)Se<sub>2</sub>-Based Solar Cells.” <i>Physical Chemistry Chemical Physics</i> 22, no. 46 (2020): 26682–701. <a href=\"https://doi.org/10.1039/d0cp04712k\">https://doi.org/10.1039/d0cp04712k</a>.","ieee":"H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler, M. Chugh, and T. D. Kühne, “<i>In silico</i> investigation of Cu(In,Ga)Se<sub>2</sub>-based solar cells,” <i>Physical Chemistry Chemical Physics</i>, vol. 22, no. 46, pp. 26682–26701, 2020, doi: <a href=\"https://doi.org/10.1039/d0cp04712k\">10.1039/d0cp04712k</a>.","apa":"Mirhosseini, H., Kormath Madam Raghupathy, R., Sahoo, S. K., Wiebeler, H., Chugh, M., &#38; Kühne, T. D. (2020). <i>In silico</i> investigation of Cu(In,Ga)Se<sub>2</sub>-based solar cells. <i>Physical Chemistry Chemical Physics</i>, <i>22</i>(46), 26682–26701. <a href=\"https://doi.org/10.1039/d0cp04712k\">https://doi.org/10.1039/d0cp04712k</a>","bibtex":"@article{Mirhosseini_Kormath Madam Raghupathy_Sahoo_Wiebeler_Chugh_Kühne_2020, title={<i>In silico</i> investigation of Cu(In,Ga)Se<sub>2</sub>-based solar cells}, volume={22}, DOI={<a href=\"https://doi.org/10.1039/d0cp04712k\">10.1039/d0cp04712k</a>}, 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} }","mla":"Mirhosseini, Hossein, et al. “<i>In Silico</i> Investigation of Cu(In,Ga)Se<sub>2</sub>-Based Solar Cells.” <i>Physical Chemistry Chemical Physics</i>, vol. 22, no. 46, Royal Society of Chemistry (RSC), 2020, pp. 26682–701, doi:<a href=\"https://doi.org/10.1039/d0cp04712k\">10.1039/d0cp04712k</a>.","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."},"intvolume":"        22","page":"26682-26701","year":"2020","issue":"46","publication_status":"published","publication_identifier":{"issn":["1463-9076","1463-9084"]},"language":[{"iso":"eng"}],"keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"user_id":"15278","department":[{"_id":"27"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"32246","status":"public","abstract":[{"text":"<p>State-of-the-art methods in materials science such as artificial intelligence and data-driven techniques advance the investigation of photovoltaic materials.</p>","lang":"eng"}],"type":"journal_article","publication":"Physical Chemistry Chemical Physics"},{"type":"preprint","publication":"arXiv:2011.00813","abstract":[{"text":"We consider a resource-aware variant of the classical multi-armed bandit\r\nproblem: In each round, the learner selects an arm and determines a resource\r\nlimit. It then observes a corresponding (random) reward, provided the (random)\r\namount of consumed resources remains below the limit. Otherwise, the\r\nobservation is censored, i.e., no reward is obtained. For this problem setting,\r\nwe introduce a measure of regret, which incorporates the actual amount of\r\nallocated resources of each learning round as well as the optimality of\r\nrealizable rewards. Thus, to minimize regret, the learner needs to set a\r\nresource limit and choose an arm in such a way that the chance to realize a\r\nhigh reward within the predefined resource limit is high, while the resource\r\nlimit itself should be kept as low as possible. We derive the theoretical lower\r\nbound on the cumulative regret and propose a learning algorithm having a regret\r\nupper bound that matches the lower bound. In a simulation study, we show that\r\nour learning algorithm outperforms straightforward extensions of standard\r\nmulti-armed bandit algorithms.","lang":"eng"}],"status":"public","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"32242","external_id":{"arxiv":["2011.00813"]},"user_id":"15278","department":[{"_id":"27"}],"language":[{"iso":"eng"}],"year":"2020","citation":{"bibtex":"@article{Bengs_Hüllermeier_2020, title={Multi-Armed Bandits with Censored Consumption of Resources}, journal={arXiv:2011.00813}, author={Bengs, Viktor and Hüllermeier, Eyke}, year={2020} }","mla":"Bengs, Viktor, and Eyke Hüllermeier. “Multi-Armed Bandits with Censored Consumption of Resources.” <i>ArXiv:2011.00813</i>, 2020.","short":"V. Bengs, E. Hüllermeier, ArXiv:2011.00813 (2020).","apa":"Bengs, V., &#38; Hüllermeier, E. (2020). Multi-Armed Bandits with Censored Consumption of Resources. In <i>arXiv:2011.00813</i>.","ama":"Bengs V, Hüllermeier E. Multi-Armed Bandits with Censored Consumption of Resources. <i>arXiv:201100813</i>. Published online 2020.","ieee":"V. Bengs and E. Hüllermeier, “Multi-Armed Bandits with Censored Consumption of Resources,” <i>arXiv:2011.00813</i>. 2020.","chicago":"Bengs, Viktor, and Eyke Hüllermeier. “Multi-Armed Bandits with Censored Consumption of Resources.” <i>ArXiv:2011.00813</i>, 2020."},"date_updated":"2022-06-28T07:27:19Z","author":[{"first_name":"Viktor","last_name":"Bengs","full_name":"Bengs, Viktor"},{"first_name":"Eyke","last_name":"Hüllermeier","full_name":"Hüllermeier, Eyke"}],"date_created":"2022-06-28T07:26:54Z","title":"Multi-Armed Bandits with Censored Consumption of Resources"},{"status":"public","type":"journal_article","article_number":"194103","file_date_updated":"2020-05-25T15:21:56Z","_id":"16277","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"grant_number":"PL 595/2-1 / 320898746","_id":"32","name":"Performance and Efficiency in HPC with Custom Computing"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"user_id":"75963","intvolume":"       152","citation":{"ieee":"T. Kühne <i>et al.</i>, “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” <i>The Journal of Chemical Physics</i>, vol. 152, no. 19, Art. no. 194103, 2020, doi: <a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>.","chicago":"Kühne, Thomas, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” <i>The Journal of Chemical Physics</i> 152, no. 19 (2020). <a href=\"https://doi.org/10.1063/5.0007045\">https://doi.org/10.1063/5.0007045</a>.","ama":"Kühne T, Iannuzzi M, Ben MD, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. <i>The Journal of Chemical Physics</i>. 2020;152(19). doi:<a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>","apa":"Kühne, T., Iannuzzi, M., Ben, M. D., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Mohammad Hossein Bani-Hashemian, M. H. B.-H., Weber, V., Borstnik, U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., … Hutter, J. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. <i>The Journal of Chemical Physics</i>, <i>152</i>(19), Article 194103. <a href=\"https://doi.org/10.1063/5.0007045\">https://doi.org/10.1063/5.0007045</a>","bibtex":"@article{Kühne_Iannuzzi_Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et al._2020, title={CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}, volume={152}, DOI={<a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>}, number={19194103}, journal={The Journal of Chemical Physics}, author={Kühne, Thomas and Iannuzzi, Marcella and Ben, Mauro Del and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al.}, year={2020} }","mla":"Kühne, Thomas, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” <i>The Journal of Chemical Physics</i>, vol. 152, no. 19, 194103, 2020, doi:<a href=\"https://doi.org/10.1063/5.0007045\">10.1063/5.0007045</a>.","short":"T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H. Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020)."},"has_accepted_license":"1","publication_status":"published","doi":"10.1063/5.0007045","main_file_link":[{"url":"https://aip.scitation.org/doi/pdf/10.1063/5.0007045?download=true","open_access":"1"}],"date_updated":"2023-08-02T14:56:21Z","oa":"1","volume":152,"author":[{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"},{"last_name":"Iannuzzi","full_name":"Iannuzzi, Marcella","first_name":"Marcella"},{"full_name":"Ben, Mauro Del","last_name":"Ben","first_name":"Mauro Del"},{"last_name":"Rybkin","full_name":"Rybkin, Vladimir V.","first_name":"Vladimir V."},{"first_name":"Patrick","last_name":"Seewald","full_name":"Seewald, Patrick"},{"first_name":"Frederick","last_name":"Stein","full_name":"Stein, Frederick"},{"full_name":"Laino, Teodoro","last_name":"Laino","first_name":"Teodoro"},{"first_name":"Rustam Z.","full_name":"Khaliullin, Rustam Z.","last_name":"Khaliullin"},{"first_name":"Ole","last_name":"Schütt","full_name":"Schütt, Ole"},{"full_name":"Schiffmann, Florian","last_name":"Schiffmann","first_name":"Florian"},{"first_name":"Dorothea","full_name":"Golze, Dorothea","last_name":"Golze"},{"last_name":"Wilhelm","full_name":"Wilhelm, Jan","first_name":"Jan"},{"first_name":"Sergey","last_name":"Chulkov","full_name":"Chulkov, Sergey"},{"full_name":"Mohammad Hossein Bani-Hashemian, Mohammad Hossein Bani-Hashemian","last_name":"Mohammad Hossein Bani-Hashemian","first_name":"Mohammad Hossein Bani-Hashemian"},{"first_name":"Valéry","last_name":"Weber","full_name":"Weber, Valéry"},{"first_name":"Urban","last_name":"Borstnik","full_name":"Borstnik, Urban"},{"first_name":"Mathieu","last_name":"Taillefumier","full_name":"Taillefumier, Mathieu"},{"last_name":"Jakobovits","full_name":"Jakobovits, Alice Shoshana","first_name":"Alice Shoshana"},{"last_name":"Lazzaro","full_name":"Lazzaro, Alfio","first_name":"Alfio"},{"first_name":"Hans","full_name":"Pabst, Hans","last_name":"Pabst"},{"first_name":"Tiziano","last_name":"Müller","full_name":"Müller, Tiziano"},{"first_name":"Robert","full_name":"Schade, Robert","id":"75963","last_name":"Schade","orcid":"0000-0002-6268-539"},{"last_name":"Guidon","full_name":"Guidon, Manuel","first_name":"Manuel"},{"first_name":"Samuel","last_name":"Andermatt","full_name":"Andermatt, Samuel"},{"first_name":"Nico","full_name":"Holmberg, Nico","last_name":"Holmberg"},{"last_name":"Schenter","full_name":"Schenter, Gregory K.","first_name":"Gregory K."},{"full_name":"Hehn, Anna","last_name":"Hehn","first_name":"Anna"},{"first_name":"Augustin","full_name":"Bussy, Augustin","last_name":"Bussy"},{"last_name":"Belleflamme","full_name":"Belleflamme, Fabian","first_name":"Fabian"},{"last_name":"Tabacchi","full_name":"Tabacchi, Gloria","first_name":"Gloria"},{"last_name":"Glöß","full_name":"Glöß, Andreas","first_name":"Andreas"},{"last_name":"Lass","orcid":"0000-0002-5708-7632","full_name":"Lass, Michael","id":"24135","first_name":"Michael"},{"first_name":"Iain","full_name":"Bethune, Iain","last_name":"Bethune"},{"full_name":"Mundy, Christopher J.","last_name":"Mundy","first_name":"Christopher J."},{"full_name":"Plessl, Christian","id":"16153","orcid":"0000-0001-5728-9982","last_name":"Plessl","first_name":"Christian"},{"first_name":"Matt","full_name":"Watkins, Matt","last_name":"Watkins"},{"full_name":"VandeVondele, Joost","last_name":"VandeVondele","first_name":"Joost"},{"first_name":"Matthias","last_name":"Krack","full_name":"Krack, Matthias"},{"last_name":"Hutter","full_name":"Hutter, Jürg","first_name":"Jürg"}],"abstract":[{"lang":"eng","text":"CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-theart ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension."}],"file":[{"content_type":"application/pdf","success":1,"relation":"main_file","date_updated":"2020-05-25T15:21:56Z","creator":"lass","date_created":"2020-05-25T15:21:56Z","file_size":4887650,"access_level":"closed","file_name":"5.0007045.pdf","file_id":"17061"}],"publication":"The Journal of Chemical Physics","ddc":["540"],"language":[{"iso":"eng"}],"external_id":{"arxiv":["2003.03868"]},"year":"2020","quality_controlled":"1","issue":"19","title":"CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations","date_created":"2020-03-10T15:12:31Z"},{"publication":"Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)","abstract":[{"lang":"eng","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."}],"external_id":{"arxiv":["2004.10811"]},"language":[{"iso":"eng"}],"quality_controlled":"1","year":"2020","publisher":"IEEE Computer Society","date_created":"2020-04-28T14:44:21Z","title":"A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K","type":"conference","status":"public","_id":"16898","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"32","name":"Performance and Efficiency in HPC with Custom Computing","grant_number":"PL 595/2-1 / 320898746"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"user_id":"75963","place":"Los Alamitos, CA, USA","page":"1127-1140","citation":{"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} }","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.","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>.","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>","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>.","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>.","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>"},"date_updated":"2023-08-02T14:55:59Z","author":[{"id":"24135","full_name":"Lass, Michael","last_name":"Lass","orcid":"0000-0002-5708-7632","first_name":"Michael"},{"full_name":"Schade, Robert","id":"75963","orcid":"0000-0002-6268-539","last_name":"Schade","first_name":"Robert"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"},{"first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153"}],"conference":{"location":"Atlanta, GA, US","name":"SC20: International Conference for High Performance Computing, Networking, Storage and Analysis (SC)"},"doi":"10.1109/SC41405.2020.00084","main_file_link":[{"url":"https://ieeexplore.ieee.org/document/9355245"}]},{"author":[{"first_name":"Marius","id":"40778","full_name":"Meyer, Marius","last_name":"Meyer"},{"first_name":"Tobias","id":"3145","full_name":"Kenter, Tobias","last_name":"Kenter"},{"last_name":"Plessl","orcid":"0000-0001-5728-9982","id":"16153","full_name":"Plessl, Christian","first_name":"Christian"}],"date_updated":"2023-09-26T11:42:53Z","doi":"10.1109/h2rc51942.2020.00007","main_file_link":[{"url":"https://ieeexplore.ieee.org/document/9306963"}],"related_material":{"link":[{"relation":"supplementary_material","description":"Official repository of the benchmark suite on GitHub","url":"https://github.com/pc2/HPCC_FPGA"}]},"publication_identifier":{"isbn":["9781665415927"]},"publication_status":"published","citation":{"apa":"Meyer, M., Kenter, T., &#38; Plessl, C. (2020). Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite. <i>2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC)</i>. <a href=\"https://doi.org/10.1109/h2rc51942.2020.00007\">https://doi.org/10.1109/h2rc51942.2020.00007</a>","short":"M. Meyer, T. Kenter, C. Plessl, in: 2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC), 2020.","bibtex":"@inproceedings{Meyer_Kenter_Plessl_2020, title={Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite}, DOI={<a href=\"https://doi.org/10.1109/h2rc51942.2020.00007\">10.1109/h2rc51942.2020.00007</a>}, booktitle={2020 IEEE/ACM International Workshop on Heterogeneous High-performance Reconfigurable Computing (H2RC)}, author={Meyer, Marius and Kenter, Tobias and Plessl, Christian}, year={2020} }","mla":"Meyer, Marius, et al. “Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite.” <i>2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC)</i>, 2020, doi:<a href=\"https://doi.org/10.1109/h2rc51942.2020.00007\">10.1109/h2rc51942.2020.00007</a>.","ieee":"M. Meyer, T. Kenter, and C. Plessl, “Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite,” 2020, doi: <a href=\"https://doi.org/10.1109/h2rc51942.2020.00007\">10.1109/h2rc51942.2020.00007</a>.","chicago":"Meyer, Marius, Tobias Kenter, and Christian Plessl. “Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite.” In <i>2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC)</i>, 2020. <a href=\"https://doi.org/10.1109/h2rc51942.2020.00007\">https://doi.org/10.1109/h2rc51942.2020.00007</a>.","ama":"Meyer M, Kenter T, Plessl C. Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite. In: <i>2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC)</i>. ; 2020. doi:<a href=\"https://doi.org/10.1109/h2rc51942.2020.00007\">10.1109/h2rc51942.2020.00007</a>"},"department":[{"_id":"27"},{"_id":"518"}],"user_id":"15278","_id":"21632","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"type":"conference","status":"public","date_created":"2021-04-16T10:17:22Z","title":"Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite","quality_controlled":"1","year":"2020","language":[{"iso":"eng"}],"keyword":["FPGA","OpenCL","High Level Synthesis","HPC benchmarking"],"publication":"2020 IEEE/ACM International Workshop on Heterogeneous High-performance Reconfigurable Computing (H2RC)","abstract":[{"lang":"eng","text":"FPGAs have found increasing adoption in data center applications since a new generation of high-level tools have become available which noticeably reduce development time for FPGA accelerators and still provide high-quality results. There is, however, no high-level benchmark suite available, which specifically enables a comparison of FPGA architectures, programming tools, and libraries for HPC applications. To fill this gap, we have developed an OpenCL-based open-source implementation of the HPCC benchmark suite for Xilinx and Intel FPGAs. This benchmark can serve to analyze the current capabilities of FPGA devices, cards, and development tool flows, track progress over time, and point out specific difficulties for FPGA acceleration in the HPC domain. Additionally, the benchmark documents proven performance optimization patterns. We will continue optimizing and porting the benchmark for new generations of FPGAs and design tools and encourage active participation to create a valuable tool for the community. To fill this gap, we have developed an OpenCL-based open-source implementation of the HPCC benchmark suite for Xilinx and Intel FPGAs. This benchmark can serve to analyze the current capabilities of FPGA devices, cards, and development tool flows, track progress over time, and point out specific difficulties for FPGA acceleration in the HPC domain. Additionally, the benchmark documents proven performance optimization patterns. We will continue optimizing and porting the benchmark for new generations of FPGAs and design tools and encourage active participation to create a valuable tool for the community."}]},{"publication":"Computation","abstract":[{"lang":"eng","text":"In scientific computing, the acceleration of atomistic computer simulations by means of custom hardware is finding ever-growing application. A major limitation, however, is that the high efficiency in terms of performance and low power consumption entails the massive usage of low precision computing units. Here, based on the approximate computing paradigm, we present an algorithmic method to compensate for numerical inaccuracies due to low accuracy arithmetic operations rigorously, yet still obtaining exact expectation values using a properly modified Langevin-type equation."}],"external_id":{"arxiv":["1907.08497"]},"language":[{"iso":"eng"}],"quality_controlled":"1","issue":"2","year":"2020","publisher":"MDPI","date_created":"2019-07-23T12:03:07Z","title":"Accurate Sampling with Noisy Forces from Approximate Computing","type":"journal_article","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"32","name":"Performance and Efficiency in HPC with Custom Computing","grant_number":"PL 595/2-1 / 320898746"}],"_id":"12878","user_id":"15278","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"article_number":"39","citation":{"bibtex":"@article{Rengaraj_Lass_Plessl_Kühne_2020, title={Accurate Sampling with Noisy Forces from Approximate Computing}, volume={8}, DOI={<a href=\"https://doi.org/10.3390/computation8020039\">10.3390/computation8020039</a>}, number={239}, journal={Computation}, publisher={MDPI}, author={Rengaraj, Varadarajan and Lass, Michael and Plessl, Christian and Kühne, Thomas}, year={2020} }","mla":"Rengaraj, Varadarajan, et al. “Accurate Sampling with Noisy Forces from Approximate Computing.” <i>Computation</i>, vol. 8, no. 2, 39, MDPI, 2020, doi:<a href=\"https://doi.org/10.3390/computation8020039\">10.3390/computation8020039</a>.","short":"V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).","apa":"Rengaraj, V., Lass, M., Plessl, C., &#38; Kühne, T. (2020). Accurate Sampling with Noisy Forces from Approximate Computing. <i>Computation</i>, <i>8</i>(2), Article 39. <a href=\"https://doi.org/10.3390/computation8020039\">https://doi.org/10.3390/computation8020039</a>","chicago":"Rengaraj, Varadarajan, Michael Lass, Christian Plessl, and Thomas Kühne. “Accurate Sampling with Noisy Forces from Approximate Computing.” <i>Computation</i> 8, no. 2 (2020). <a href=\"https://doi.org/10.3390/computation8020039\">https://doi.org/10.3390/computation8020039</a>.","ieee":"V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy Forces from Approximate Computing,” <i>Computation</i>, vol. 8, no. 2, Art. no. 39, 2020, doi: <a href=\"https://doi.org/10.3390/computation8020039\">10.3390/computation8020039</a>.","ama":"Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces from Approximate Computing. <i>Computation</i>. 2020;8(2). doi:<a href=\"https://doi.org/10.3390/computation8020039\">10.3390/computation8020039</a>"},"intvolume":"         8","oa":"1","date_updated":"2023-09-26T11:43:52Z","author":[{"first_name":"Varadarajan","full_name":"Rengaraj, Varadarajan","last_name":"Rengaraj"},{"id":"24135","full_name":"Lass, Michael","last_name":"Lass","orcid":"0000-0002-5708-7632","first_name":"Michael"},{"last_name":"Plessl","orcid":"0000-0001-5728-9982","id":"16153","full_name":"Plessl, Christian","first_name":"Christian"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"}],"volume":8,"main_file_link":[{"url":"https://www.mdpi.com/2079-3197/8/2/39/pdf","open_access":"1"}],"doi":"10.3390/computation8020039"},{"issue":"70","year":"2020","publisher":"Royal Society of Chemistry (RSC)","date_created":"2022-02-03T15:10:50Z","title":"A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide","publication":"RSC Advances","abstract":[{"text":"<p>A hole transfer from an excited Ru unit towards graphene oxide significantly improved the photocatalytic activity of the complexes.</p>","lang":"eng"}],"keyword":["General Chemical Engineering","General Chemistry"],"language":[{"iso":"eng"}],"publication_identifier":{"issn":["2046-2069"]},"publication_status":"published","page":"42930-42937","intvolume":"        10","citation":{"apa":"Rosenthal, M., Lindner, J., Gerstmann, U., Meier, A., Schmidt, W. G., &#38; Wilhelm, R. (2020). A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide. <i>RSC Advances</i>, <i>10</i>(70), 42930–42937. <a href=\"https://doi.org/10.1039/d0ra08749a\">https://doi.org/10.1039/d0ra08749a</a>","bibtex":"@article{Rosenthal_Lindner_Gerstmann_Meier_Schmidt_Wilhelm_2020, title={A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide}, volume={10}, DOI={<a href=\"https://doi.org/10.1039/d0ra08749a\">10.1039/d0ra08749a</a>}, number={70}, journal={RSC Advances}, publisher={Royal Society of Chemistry (RSC)}, author={Rosenthal, Marta and Lindner, Jörg and Gerstmann, Uwe and Meier, Armin and Schmidt, Wolf Gero and Wilhelm, René}, year={2020}, pages={42930–42937} }","mla":"Rosenthal, Marta, et al. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.” <i>RSC Advances</i>, vol. 10, no. 70, Royal Society of Chemistry (RSC), 2020, pp. 42930–37, doi:<a href=\"https://doi.org/10.1039/d0ra08749a\">10.1039/d0ra08749a</a>.","short":"M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W.G. Schmidt, R. Wilhelm, RSC Advances 10 (2020) 42930–42937.","ama":"Rosenthal M, Lindner J, Gerstmann U, Meier A, Schmidt WG, Wilhelm R. A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide. <i>RSC Advances</i>. 2020;10(70):42930-42937. doi:<a href=\"https://doi.org/10.1039/d0ra08749a\">10.1039/d0ra08749a</a>","chicago":"Rosenthal, Marta, Jörg Lindner, Uwe Gerstmann, Armin Meier, Wolf Gero Schmidt, and René Wilhelm. “A Photoredox Catalysed Heck Reaction via Hole Transfer from a Ru(Ii)-Bis(Terpyridine) Complex to Graphene Oxide.” <i>RSC Advances</i> 10, no. 70 (2020): 42930–37. <a href=\"https://doi.org/10.1039/d0ra08749a\">https://doi.org/10.1039/d0ra08749a</a>.","ieee":"M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W. G. Schmidt, and R. Wilhelm, “A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide,” <i>RSC Advances</i>, vol. 10, no. 70, pp. 42930–42937, 2020, doi: <a href=\"https://doi.org/10.1039/d0ra08749a\">10.1039/d0ra08749a</a>."},"date_updated":"2025-12-05T14:01:30Z","volume":10,"author":[{"last_name":"Rosenthal","full_name":"Rosenthal, Marta","first_name":"Marta"},{"first_name":"Jörg","id":"20797","full_name":"Lindner, Jörg","last_name":"Lindner"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"last_name":"Meier","full_name":"Meier, Armin","first_name":"Armin"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"first_name":"René","full_name":"Wilhelm, René","last_name":"Wilhelm"}],"doi":"10.1039/d0ra08749a","type":"journal_article","status":"public","_id":"29744","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"286"},{"_id":"230"},{"_id":"35"},{"_id":"790"},{"_id":"27"}],"user_id":"16199"},{"status":"public","type":"journal_article","article_type":"original","file_date_updated":"2019-02-13T14:59:07Z","_id":"7689","project":[{"name":"SFB 901","_id":"1"},{"name":"SFB 901 - Project Area C","_id":"4"},{"_id":"14","name":"SFB 901 - Subproject C2"}],"department":[{"_id":"27"},{"_id":"518"}],"user_id":"16153","page":"14:1–14:26","intvolume":"        16","citation":{"chicago":"Riebler, Heinrich, Gavin Francis Vaz, Tobias Kenter, and Christian Plessl. “Transparent Acceleration for Heterogeneous Platforms with Compilation to OpenCL.” <i>ACM Trans. Archit. Code Optim. (TACO)</i> 16, no. 2 (2019): 14:1–14:26. <a href=\"https://doi.org/10.1145/3319423\">https://doi.org/10.1145/3319423</a>.","ieee":"H. Riebler, G. F. Vaz, T. Kenter, and C. Plessl, “Transparent Acceleration for Heterogeneous Platforms with Compilation to OpenCL,” <i>ACM Trans. Archit. Code Optim. (TACO)</i>, vol. 16, no. 2, pp. 14:1–14:26, 2019.","ama":"Riebler H, Vaz GF, Kenter T, Plessl C. Transparent Acceleration for Heterogeneous Platforms with Compilation to OpenCL. <i>ACM Trans Archit Code Optim (TACO)</i>. 2019;16(2):14:1–14:26. doi:<a href=\"https://doi.org/10.1145/3319423\">10.1145/3319423</a>","apa":"Riebler, H., Vaz, G. F., Kenter, T., &#38; Plessl, C. (2019). Transparent Acceleration for Heterogeneous Platforms with Compilation to OpenCL. <i>ACM Trans. Archit. Code Optim. (TACO)</i>, <i>16</i>(2), 14:1–14:26. <a href=\"https://doi.org/10.1145/3319423\">https://doi.org/10.1145/3319423</a>","mla":"Riebler, Heinrich, et al. “Transparent Acceleration for Heterogeneous Platforms with Compilation to OpenCL.” <i>ACM Trans. Archit. Code Optim. (TACO)</i>, vol. 16, no. 2, ACM, 2019, pp. 14:1–14:26, doi:<a href=\"https://doi.org/10.1145/3319423\">10.1145/3319423</a>.","short":"H. Riebler, G.F. Vaz, T. Kenter, C. Plessl, ACM Trans. Archit. Code Optim. (TACO) 16 (2019) 14:1–14:26.","bibtex":"@article{Riebler_Vaz_Kenter_Plessl_2019, title={Transparent Acceleration for Heterogeneous Platforms with Compilation to OpenCL}, volume={16}, DOI={<a href=\"https://doi.org/10.1145/3319423\">10.1145/3319423</a>}, number={2}, journal={ACM Trans. Archit. Code Optim. (TACO)}, publisher={ACM}, author={Riebler, Heinrich and Vaz, Gavin Francis and Kenter, Tobias and Plessl, Christian}, year={2019}, pages={14:1–14:26} }"},"has_accepted_license":"1","publication_status":"published","doi":"10.1145/3319423","date_updated":"2022-01-06T07:03:44Z","volume":16,"author":[{"id":"8961","full_name":"Riebler, Heinrich","last_name":"Riebler","first_name":"Heinrich"},{"id":"30332","full_name":"Vaz, Gavin Francis","last_name":"Vaz","first_name":"Gavin Francis"},{"last_name":"Kenter","full_name":"Kenter, Tobias","id":"3145","first_name":"Tobias"},{"id":"16153","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","first_name":"Christian"}],"file":[{"content_type":"application/pdf","relation":"main_file","creator":"deffel","date_created":"2019-02-13T14:59:07Z","date_updated":"2019-02-13T14:59:07Z","file_name":"htrop19_taco.pdf","file_id":"7695","access_level":"closed","file_size":872822}],"publication":"ACM Trans. Archit. Code Optim. (TACO)","keyword":["htrop"],"ddc":["000"],"language":[{"iso":"eng"}],"year":"2019","quality_controlled":"1","issue":"2","title":"Transparent Acceleration for Heterogeneous Platforms with Compilation to OpenCL","publisher":"ACM","date_created":"2019-02-13T15:01:43Z"},{"_id":"15478","project":[{"_id":"33","name":"HighPerMeshes","grant_number":"01|H16005"},{"grant_number":"PL 595/2-1","name":"Performance and Efficiency in HPC with Custom Computing","_id":"32"}],"department":[{"_id":"27"},{"_id":"518"}],"user_id":"3145","ddc":["004"],"language":[{"iso":"eng"}],"file_date_updated":"2020-01-09T12:53:57Z","publication":"Proceedings of the International Conference on Field-Programmable Technology (FPT)","type":"conference","abstract":[{"text":"Stratix 10 FPGA cards have a good potential for the acceleration of HPC workloads since the Stratix 10 product line introduces devices with a large number of DSP and memory blocks. The high level synthesis of OpenCL codes can play a fundamental role for FPGAs in HPC, because it allows to implement different designs with lower development effort compared to hand optimized HDL. However, Stratix 10 cards are still hard to fully exploit using the Intel FPGA SDK for OpenCL. The implementation of designs with thousands of concurrent arithmetic operations often suffers from place and route problems that limit the maximum frequency or entirely prevent a successful synthesis. In order to overcome these issues for the implementation of the matrix multiplication, we formulate Cannon's matrix multiplication algorithm with regard to its efficient synthesis within the FPGA logic. We obtain a two-level block algorithm, where the lower level sub-matrices are multiplied using our Cannon's algorithm implementation. Following this design approach with multiple compute units, we are able to get maximum frequencies close to and above 300 MHz with high utilization of DSP and memory blocks. This allows for performance results above 1 TeraFLOPS.","lang":"eng"}],"status":"public","file":[{"content_type":"application/pdf","relation":"main_file","success":1,"creator":"plessl","date_created":"2020-01-09T12:53:57Z","date_updated":"2020-01-09T12:53:57Z","access_level":"closed","file_id":"15479","file_name":"gorlani19_fpt.pdf","file_size":250559}],"date_updated":"2022-01-06T06:52:26Z","publisher":"IEEE","date_created":"2020-01-09T12:54:48Z","author":[{"id":"72045","full_name":"Gorlani, Paolo","last_name":"Gorlani","first_name":"Paolo"},{"id":"3145","full_name":"Kenter, Tobias","last_name":"Kenter","first_name":"Tobias"},{"first_name":"Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","full_name":"Plessl, Christian","id":"16153"}],"title":"OpenCL Implementation of Cannon's Matrix Multiplication Algorithm on Intel Stratix 10 FPGAs","conference":{"name":"International Conference on Field-Programmable Technology (FPT)"},"doi":"10.1109/ICFPT47387.2019.00020","has_accepted_license":"1","quality_controlled":"1","year":"2019","citation":{"ieee":"P. Gorlani, T. Kenter, and C. Plessl, “OpenCL Implementation of Cannon’s Matrix Multiplication Algorithm on Intel Stratix 10 FPGAs,” in <i>Proceedings of the International Conference on Field-Programmable Technology (FPT)</i>, 2019.","chicago":"Gorlani, Paolo, Tobias Kenter, and Christian Plessl. “OpenCL Implementation of Cannon’s Matrix Multiplication Algorithm on Intel Stratix 10 FPGAs.” In <i>Proceedings of the International Conference on Field-Programmable Technology (FPT)</i>. IEEE, 2019. <a href=\"https://doi.org/10.1109/ICFPT47387.2019.00020\">https://doi.org/10.1109/ICFPT47387.2019.00020</a>.","ama":"Gorlani P, Kenter T, Plessl C. OpenCL Implementation of Cannon’s Matrix Multiplication Algorithm on Intel Stratix 10 FPGAs. In: <i>Proceedings of the International Conference on Field-Programmable Technology (FPT)</i>. IEEE; 2019. doi:<a href=\"https://doi.org/10.1109/ICFPT47387.2019.00020\">10.1109/ICFPT47387.2019.00020</a>","short":"P. Gorlani, T. Kenter, C. Plessl, in: Proceedings of the International Conference on Field-Programmable Technology (FPT), IEEE, 2019.","bibtex":"@inproceedings{Gorlani_Kenter_Plessl_2019, title={OpenCL Implementation of Cannon’s Matrix Multiplication Algorithm on Intel Stratix 10 FPGAs}, DOI={<a href=\"https://doi.org/10.1109/ICFPT47387.2019.00020\">10.1109/ICFPT47387.2019.00020</a>}, booktitle={Proceedings of the International Conference on Field-Programmable Technology (FPT)}, publisher={IEEE}, author={Gorlani, Paolo and Kenter, Tobias and Plessl, Christian}, year={2019} }","mla":"Gorlani, Paolo, et al. “OpenCL Implementation of Cannon’s Matrix Multiplication Algorithm on Intel Stratix 10 FPGAs.” <i>Proceedings of the International Conference on Field-Programmable Technology (FPT)</i>, IEEE, 2019, doi:<a href=\"https://doi.org/10.1109/ICFPT47387.2019.00020\">10.1109/ICFPT47387.2019.00020</a>.","apa":"Gorlani, P., Kenter, T., &#38; Plessl, C. (2019). OpenCL Implementation of Cannon’s Matrix Multiplication Algorithm on Intel Stratix 10 FPGAs. In <i>Proceedings of the International Conference on Field-Programmable Technology (FPT)</i>. IEEE. <a href=\"https://doi.org/10.1109/ICFPT47387.2019.00020\">https://doi.org/10.1109/ICFPT47387.2019.00020</a>"}},{"language":[{"iso":"eng"}],"_id":"34167","project":[{"_id":"1","name":"SFB 901: SFB 901"},{"_id":"4","name":"SFB 901 - C: SFB 901 - Project Area C"},{"name":"SFB 901 - C2: SFB 901 - Subproject C2","_id":"14"}],"department":[{"_id":"27"}],"user_id":"15504","status":"public","type":"dissertation","title":"Efficient parallel branch-and-bound search on FPGAs using work stealing and instance-specific designs","doi":"10.17619/UNIPB/1-830","date_updated":"2022-11-30T14:44:15Z","author":[{"id":"8961","full_name":"Riebler, Heinrich","last_name":"Riebler","first_name":"Heinrich"}],"supervisor":[{"id":"16153","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","first_name":"Christian"}],"date_created":"2022-11-30T14:36:04Z","year":"2019","citation":{"short":"H. Riebler, Efficient Parallel Branch-and-Bound Search on FPGAs Using Work Stealing and Instance-Specific Designs, 2019.","mla":"Riebler, Heinrich. <i>Efficient Parallel Branch-and-Bound Search on FPGAs Using Work Stealing and Instance-Specific Designs</i>. 2019, doi:<a href=\"https://doi.org/10.17619/UNIPB/1-830\">10.17619/UNIPB/1-830</a>.","bibtex":"@book{Riebler_2019, title={Efficient parallel branch-and-bound search on FPGAs using work stealing and instance-specific designs}, DOI={<a href=\"https://doi.org/10.17619/UNIPB/1-830\">10.17619/UNIPB/1-830</a>}, author={Riebler, Heinrich}, year={2019} }","apa":"Riebler, H. (2019). <i>Efficient parallel branch-and-bound search on FPGAs using work stealing and instance-specific designs</i>. <a href=\"https://doi.org/10.17619/UNIPB/1-830\">https://doi.org/10.17619/UNIPB/1-830</a>","chicago":"Riebler, Heinrich. <i>Efficient Parallel Branch-and-Bound Search on FPGAs Using Work Stealing and Instance-Specific Designs</i>, 2019. <a href=\"https://doi.org/10.17619/UNIPB/1-830\">https://doi.org/10.17619/UNIPB/1-830</a>.","ieee":"H. Riebler, <i>Efficient parallel branch-and-bound search on FPGAs using work stealing and instance-specific designs</i>. 2019.","ama":"Riebler H. <i>Efficient Parallel Branch-and-Bound Search on FPGAs Using Work Stealing and Instance-Specific Designs</i>.; 2019. doi:<a href=\"https://doi.org/10.17619/UNIPB/1-830\">10.17619/UNIPB/1-830</a>"}},{"external_id":{"arxiv":["1703.02456"]},"language":[{"iso":"eng"}],"publication":"Communications in Computational Physics","abstract":[{"text":"We address the general mathematical problem of computing the inverse p-th\r\nroot of a given matrix in an efficient way. A new method to construct iteration\r\nfunctions that allow calculating arbitrary p-th roots and their inverses of\r\nsymmetric positive definite matrices is presented. We show that the order of\r\nconvergence is at least quadratic and that adaptively adjusting a parameter q\r\nalways leads to an even faster convergence. In this way, a better performance\r\nthan with previously known iteration schemes is achieved. The efficiency of the\r\niterative functions is demonstrated for various matrices with different\r\ndensities, condition numbers and spectral radii.","lang":"eng"}],"date_created":"2017-07-25T14:48:26Z","publisher":"Global Science Press","title":"A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices","issue":"2","quality_controlled":"1","year":"2019","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"},{"_id":"104"}],"user_id":"15278","_id":"21","project":[{"_id":"32","name":"Performance and Efficiency in HPC with Custom Computing","grant_number":"PL 595/2-1 / 320898746"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"type":"journal_article","status":"public","volume":25,"author":[{"first_name":"Dorothee","last_name":"Richters","full_name":"Richters, Dorothee"},{"first_name":"Michael","full_name":"Lass, Michael","id":"24135","last_name":"Lass","orcid":"0000-0002-5708-7632"},{"full_name":"Walther, Andrea","last_name":"Walther","first_name":"Andrea"},{"full_name":"Plessl, Christian","id":"16153","orcid":"0000-0001-5728-9982","last_name":"Plessl","first_name":"Christian"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"}],"date_updated":"2023-09-26T11:45:02Z","doi":"10.4208/cicp.OA-2018-0053","intvolume":"        25","page":"564-585","citation":{"ama":"Richters D, Lass M, Walther A, Plessl C, Kühne T. A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. <i>Communications in Computational Physics</i>. 2019;25(2):564-585. doi:<a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">10.4208/cicp.OA-2018-0053</a>","ieee":"D. Richters, M. Lass, A. Walther, C. Plessl, and T. Kühne, “A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices,” <i>Communications in Computational Physics</i>, vol. 25, no. 2, pp. 564–585, 2019, doi: <a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">10.4208/cicp.OA-2018-0053</a>.","chicago":"Richters, Dorothee, Michael Lass, Andrea Walther, Christian Plessl, and Thomas Kühne. “A General Algorithm to Calculate the Inverse Principal P-Th Root of Symmetric Positive Definite Matrices.” <i>Communications in Computational Physics</i> 25, no. 2 (2019): 564–85. <a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">https://doi.org/10.4208/cicp.OA-2018-0053</a>.","apa":"Richters, D., Lass, M., Walther, A., Plessl, C., &#38; Kühne, T. (2019). A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. <i>Communications in Computational Physics</i>, <i>25</i>(2), 564–585. <a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">https://doi.org/10.4208/cicp.OA-2018-0053</a>","short":"D. Richters, M. Lass, A. Walther, C. Plessl, T. Kühne, Communications in Computational Physics 25 (2019) 564–585.","bibtex":"@article{Richters_Lass_Walther_Plessl_Kühne_2019, title={A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices}, volume={25}, DOI={<a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">10.4208/cicp.OA-2018-0053</a>}, number={2}, journal={Communications in Computational Physics}, publisher={Global Science Press}, author={Richters, Dorothee and Lass, Michael and Walther, Andrea and Plessl, Christian and Kühne, Thomas}, year={2019}, pages={564–585} }","mla":"Richters, Dorothee, et al. “A General Algorithm to Calculate the Inverse Principal P-Th Root of Symmetric Positive Definite Matrices.” <i>Communications in Computational Physics</i>, vol. 25, no. 2, Global Science Press, 2019, pp. 564–85, doi:<a href=\"https://doi.org/10.4208/cicp.OA-2018-0053\">10.4208/cicp.OA-2018-0053</a>."}},{"publication_status":"published","publication_identifier":{"issn":["0170-6012","1432-122X"]},"has_accepted_license":"1","quality_controlled":"1","citation":{"apa":"Platzner, M., &#38; Plessl, C. (2019). FPGAs im Rechenzentrum. <i>Informatik Spektrum</i>. <a href=\"https://doi.org/10.1007/s00287-019-01187-w\">https://doi.org/10.1007/s00287-019-01187-w</a>","mla":"Platzner, Marco, and Christian Plessl. “FPGAs im Rechenzentrum.” <i>Informatik Spektrum</i>, 2019, doi:<a href=\"https://doi.org/10.1007/s00287-019-01187-w\">10.1007/s00287-019-01187-w</a>.","short":"M. Platzner, C. Plessl, Informatik Spektrum (2019).","bibtex":"@article{Platzner_Plessl_2019, title={FPGAs im Rechenzentrum}, DOI={<a href=\"https://doi.org/10.1007/s00287-019-01187-w\">10.1007/s00287-019-01187-w</a>}, journal={Informatik Spektrum}, author={Platzner, Marco and Plessl, Christian}, year={2019} }","ieee":"M. Platzner and C. Plessl, “FPGAs im Rechenzentrum,” <i>Informatik Spektrum</i>, 2019, doi: <a href=\"https://doi.org/10.1007/s00287-019-01187-w\">10.1007/s00287-019-01187-w</a>.","chicago":"Platzner, Marco, and Christian Plessl. “FPGAs im Rechenzentrum.” <i>Informatik Spektrum</i>, 2019. <a href=\"https://doi.org/10.1007/s00287-019-01187-w\">https://doi.org/10.1007/s00287-019-01187-w</a>.","ama":"Platzner M, Plessl C. FPGAs im Rechenzentrum. <i>Informatik Spektrum</i>. Published online 2019. doi:<a href=\"https://doi.org/10.1007/s00287-019-01187-w\">10.1007/s00287-019-01187-w</a>"},"year":"2019","author":[{"first_name":"Marco","id":"398","full_name":"Platzner, Marco","last_name":"Platzner"},{"orcid":"0000-0001-5728-9982","last_name":"Plessl","id":"16153","full_name":"Plessl, Christian","first_name":"Christian"}],"date_created":"2019-07-22T12:42:44Z","date_updated":"2023-09-26T11:45:57Z","oa":"1","doi":"10.1007/s00287-019-01187-w","title":"FPGAs im Rechenzentrum","type":"journal_article","publication":"Informatik Spektrum","file":[{"content_type":"application/pdf","relation":"main_file","date_created":"2019-07-22T12:45:02Z","creator":"plessl","date_updated":"2019-07-22T12:45:02Z","access_level":"open_access","file_name":"plessl19_informatik_spektrum.pdf","file_id":"12872","file_size":248360}],"status":"public","user_id":"15278","department":[{"_id":"27"},{"_id":"518"},{"_id":"78"}],"_id":"12871","language":[{"iso":"ger"}],"file_date_updated":"2019-07-22T12:45:02Z","ddc":["004"]},{"publication_identifier":{"issn":["1367-2630"]},"publication_status":"published","intvolume":"        21","citation":{"chicago":"Ma, Xuekai, Yaroslav Y Kartashov, Tingge Gao, and Stefan Schumacher. “Controllable High-Speed Polariton Waves in a PT-Symmetric Lattice.” <i>New Journal of Physics</i> 21 (2019). <a href=\"https://doi.org/10.1088/1367-2630/ab5a9b\">https://doi.org/10.1088/1367-2630/ab5a9b</a>.","ieee":"X. 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Schumacher, New Journal of Physics 21 (2019)."},"year":"2019","volume":21,"date_created":"2020-02-10T11:35:57Z","author":[{"first_name":"Xuekai","last_name":"Ma","full_name":"Ma, Xuekai","id":"59416"},{"last_name":"Kartashov","full_name":"Kartashov, Yaroslav Y","first_name":"Yaroslav Y"},{"last_name":"Gao","full_name":"Gao, Tingge","first_name":"Tingge"},{"first_name":"Stefan","id":"27271","full_name":"Schumacher, Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher"}],"date_updated":"2025-12-05T13:53:04Z","doi":"10.1088/1367-2630/ab5a9b","title":"Controllable high-speed polariton waves in a PT-symmetric lattice","publication":"New Journal of Physics","type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"705"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","_id":"15851","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"article_number":"123008"}]
