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(Photo-)electrochemical reactions on semiconductor surfaces, part B: III-V surfaces–atomic and electronic structure. In: <i>Encyclopedia of Solid-Liquid Interfaces</i>. Elsevier; 2023. doi:<a href=\"https://doi.org/10.1016/b978-0-323-85669-0.00113-6\">10.1016/b978-0-323-85669-0.00113-6</a>","chicago":"Hajduk, Andreas, Mohammad Amin Zare Pour, Agnieszka Paszuk, Margot Guidat, Mario Löw, Fabian Ullmann, Dominik C. Moritz, et al. “(Photo-)Electrochemical Reactions on Semiconductor Surfaces, Part B: III-V Surfaces–Atomic and Electronic Structure.” In <i>Encyclopedia of Solid-Liquid Interfaces</i>. Elsevier, 2023. <a href=\"https://doi.org/10.1016/b978-0-323-85669-0.00113-6\">https://doi.org/10.1016/b978-0-323-85669-0.00113-6</a>.","ieee":"A. Hajduk <i>et al.</i>, “(Photo-)electrochemical reactions on semiconductor surfaces, part B: III-V surfaces–atomic and electronic structure,” in <i>Encyclopedia of Solid-Liquid Interfaces</i>, Elsevier, 2023.","bibtex":"@inbook{Hajduk_Zare Pour_Paszuk_Guidat_Löw_Ullmann_Moritz_Hofmann_Krischok_Runge_et al._2023, title={(Photo-)electrochemical reactions on semiconductor surfaces, part B: III-V surfaces–atomic and electronic structure}, DOI={<a href=\"https://doi.org/10.1016/b978-0-323-85669-0.00113-6\">10.1016/b978-0-323-85669-0.00113-6</a>}, booktitle={Encyclopedia of Solid-Liquid Interfaces}, publisher={Elsevier}, author={Hajduk, Andreas and Zare Pour, Mohammad Amin and Paszuk, Agnieszka and Guidat, Margot and Löw, Mario and Ullmann, Fabian and Moritz, Dominik C. and Hofmann, Jan P. and Krischok, Stefan and Runge, Erich and et al.}, year={2023} }","mla":"Hajduk, Andreas, et al. “(Photo-)Electrochemical Reactions on Semiconductor Surfaces, Part B: III-V Surfaces–Atomic and Electronic Structure.” <i>Encyclopedia of Solid-Liquid Interfaces</i>, Elsevier, 2023, doi:<a href=\"https://doi.org/10.1016/b978-0-323-85669-0.00113-6\">10.1016/b978-0-323-85669-0.00113-6</a>.","short":"A. Hajduk, M.A. Zare Pour, A. Paszuk, M. Guidat, M. Löw, F. Ullmann, D.C. Moritz, J.P. Hofmann, S. Krischok, E. Runge, W.G. Schmidt, W. Jaegermann, M.M. May, T. Hannappel, in: Encyclopedia of Solid-Liquid Interfaces, Elsevier, 2023.","apa":"Hajduk, A., Zare Pour, M. A., Paszuk, A., Guidat, M., Löw, M., Ullmann, F., Moritz, D. C., Hofmann, J. P., Krischok, S., Runge, E., Schmidt, W. G., Jaegermann, W., May, M. M., &#38; Hannappel, T. (2023). (Photo-)electrochemical reactions on semiconductor surfaces, part B: III-V surfaces–atomic and electronic structure. In <i>Encyclopedia of Solid-Liquid Interfaces</i>. Elsevier. <a href=\"https://doi.org/10.1016/b978-0-323-85669-0.00113-6\">https://doi.org/10.1016/b978-0-323-85669-0.00113-6</a>"},"year":"2023","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","_id":"61360","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"publication":"Encyclopedia of Solid-Liquid Interfaces","type":"book_chapter","status":"public"},{"status":"public","type":"book_chapter","publication":"Lecture Notes in Computer Science","language":[{"iso":"eng"}],"user_id":"3145","department":[{"_id":"27"},{"_id":"518"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"46191","citation":{"apa":"Alt, C., Kenter, T., Faghih-Naini, S., Faj, J., Opdenhövel, J.-O., Plessl, C., Aizinger, V., Hönig, J., &#38; Köstler, H. (2023). Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline. In <i>Lecture Notes in Computer Science</i>. Springer Nature Switzerland. <a href=\"https://doi.org/10.1007/978-3-031-32041-5_5\">https://doi.org/10.1007/978-3-031-32041-5_5</a>","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.","mla":"Alt, Christoph, et al. “Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline.” <i>Lecture Notes in Computer Science</i>, Springer Nature Switzerland, 2023, doi:<a href=\"https://doi.org/10.1007/978-3-031-32041-5_5\">10.1007/978-3-031-32041-5_5</a>.","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={<a href=\"https://doi.org/10.1007/978-3-031-32041-5_5\">10.1007/978-3-031-32041-5_5</a>}, 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} }","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: <i>Lecture Notes in Computer Science</i>. Springer Nature Switzerland; 2023. doi:<a href=\"https://doi.org/10.1007/978-3-031-32041-5_5\">10.1007/978-3-031-32041-5_5</a>","ieee":"C. Alt <i>et al.</i>, “Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline,” in <i>Lecture Notes in Computer Science</i>, Cham: Springer Nature Switzerland, 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 <i>Lecture Notes in Computer Science</i>. Cham: Springer Nature Switzerland, 2023. <a href=\"https://doi.org/10.1007/978-3-031-32041-5_5\">https://doi.org/10.1007/978-3-031-32041-5_5</a>."},"year":"2023","place":"Cham","publication_status":"published","publication_identifier":{"issn":["0302-9743","1611-3349"],"isbn":["9783031320408","9783031320415"]},"quality_controlled":"1","doi":"10.1007/978-3-031-32041-5_5","title":"Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline","date_created":"2023-07-28T09:53:21Z","author":[{"last_name":"Alt","full_name":"Alt, Christoph","id":"100625","first_name":"Christoph"},{"id":"3145","full_name":"Kenter, Tobias","last_name":"Kenter","first_name":"Tobias"},{"first_name":"Sara","full_name":"Faghih-Naini, Sara","last_name":"Faghih-Naini"},{"last_name":"Faj","id":"78722","full_name":"Faj, Jennifer","first_name":"Jennifer"},{"first_name":"Jan-Oliver","last_name":"Opdenhövel","orcid":"0000-0003-2314-2784","full_name":"Opdenhövel, Jan-Oliver","id":"73960"},{"first_name":"Christian","full_name":"Plessl, Christian","id":"16153","last_name":"Plessl","orcid":"0000-0001-5728-9982"},{"last_name":"Aizinger","full_name":"Aizinger, Vadym","first_name":"Vadym"},{"full_name":"Hönig, Jan","last_name":"Hönig","first_name":"Jan"},{"last_name":"Köstler","full_name":"Köstler, Harald","first_name":"Harald"}],"date_updated":"2025-11-04T09:32:49Z","publisher":"Springer Nature Switzerland"},{"status":"public","type":"conference","publication":"Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies (HEART)","language":[{"iso":"eng"}],"user_id":"3145","department":[{"_id":"27"},{"_id":"518"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"46190","citation":{"ama":"Opdenhövel J-O, Plessl C, Kenter T. Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation. In: <i>Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies (HEART)</i>. ACM; 2023. doi:<a href=\"https://doi.org/10.1145/3597031.3597050\">10.1145/3597031.3597050</a>","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: <a href=\"https://doi.org/10.1145/3597031.3597050\">10.1145/3597031.3597050</a>.","chicago":"Opdenhövel, Jan-Oliver, Christian Plessl, and Tobias Kenter. “Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation.” In <i>Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies (HEART)</i>. ACM, 2023. <a href=\"https://doi.org/10.1145/3597031.3597050\">https://doi.org/10.1145/3597031.3597050</a>.","apa":"Opdenhövel, J.-O., Plessl, C., &#38; Kenter, T. (2023). Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation. <i>Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies (HEART)</i>. <a href=\"https://doi.org/10.1145/3597031.3597050\">https://doi.org/10.1145/3597031.3597050</a>","short":"J.-O. Opdenhövel, C. Plessl, T. Kenter, in: Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies (HEART), ACM, 2023.","mla":"Opdenhövel, Jan-Oliver, et al. “Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation.” <i>Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies (HEART)</i>, ACM, 2023, doi:<a href=\"https://doi.org/10.1145/3597031.3597050\">10.1145/3597031.3597050</a>.","bibtex":"@inproceedings{Opdenhövel_Plessl_Kenter_2023, title={Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation}, DOI={<a href=\"https://doi.org/10.1145/3597031.3597050\">10.1145/3597031.3597050</a>}, booktitle={Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies (HEART)}, publisher={ACM}, author={Opdenhövel, Jan-Oliver and Plessl, Christian and Kenter, Tobias}, year={2023} }"},"year":"2023","publication_status":"published","quality_controlled":"1","main_file_link":[{"url":"https://dl.acm.org/doi/pdf/10.1145/3597031.3597050","open_access":"1"}],"doi":"10.1145/3597031.3597050","title":"Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation","author":[{"first_name":"Jan-Oliver","orcid":"0000-0003-2314-2784","last_name":"Opdenhövel","full_name":"Opdenhövel, Jan-Oliver","id":"73960"},{"first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153"},{"first_name":"Tobias","last_name":"Kenter","full_name":"Kenter, Tobias","id":"3145"}],"date_created":"2023-07-28T09:49:23Z","oa":"1","publisher":"ACM","date_updated":"2025-11-04T09:32:30Z"},{"type":"preprint","publication":"arXiv:2201.13294","status":"public","abstract":[{"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.","lang":"eng"}],"user_id":"67287","department":[{"_id":"27"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"external_id":{"arxiv":["2201.13294"]},"_id":"32177","language":[{"iso":"eng"}],"citation":{"chicago":"Borghini, Nicolas, Marc Borrell, and Hendrik Roch. “Early Time Behavior of Spatial and Momentum Anisotropies in Kinetic  Theory across Different Knudsen Numbers.” <i>ArXiv:2201.13294</i>, 2022.","ieee":"N. Borghini, M. Borrell, and H. Roch, “Early time behavior of spatial and momentum anisotropies in kinetic  theory across different Knudsen numbers,” <i>arXiv:2201.13294</i>. 2022.","ama":"Borghini N, Borrell M, Roch H. Early time behavior of spatial and momentum anisotropies in kinetic  theory across different Knudsen numbers. <i>arXiv:220113294</i>. Published online 2022.","short":"N. Borghini, M. Borrell, H. Roch, ArXiv:2201.13294 (2022).","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} }","mla":"Borghini, Nicolas, et al. “Early Time Behavior of Spatial and Momentum Anisotropies in Kinetic  Theory across Different Knudsen Numbers.” <i>ArXiv:2201.13294</i>, 2022.","apa":"Borghini, N., Borrell, M., &#38; Roch, H. (2022). Early time behavior of spatial and momentum anisotropies in kinetic  theory across different Knudsen numbers. In <i>arXiv:2201.13294</i>."},"year":"2022","date_created":"2022-06-27T09:08:04Z","author":[{"full_name":"Borghini, Nicolas","last_name":"Borghini","first_name":"Nicolas"},{"first_name":"Marc","last_name":"Borrell","full_name":"Borrell, Marc"},{"first_name":"Hendrik","last_name":"Roch","full_name":"Roch, Hendrik"}],"date_updated":"2022-06-27T09:35:53Z","title":"Early time behavior of spatial and momentum anisotropies in kinetic  theory across different Knudsen numbers"},{"year":"2022","citation":{"chicago":"Bachmann, Benedikt, Nicolas Borghini, Nina Feld, and Hendrik Roch. “Even Anisotropic-Flow Harmonics Are from Venus, Odd Ones Are from Mars.” <i>ArXiv:2203.13306</i>, 2022.","ieee":"B. Bachmann, N. Borghini, N. Feld, and H. Roch, “Even anisotropic-flow harmonics are from Venus, odd ones are from Mars,” <i>arXiv:2203.13306</i>. 2022.","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} }","short":"B. Bachmann, N. Borghini, N. Feld, H. Roch, ArXiv:2203.13306 (2022).","mla":"Bachmann, Benedikt, et al. “Even Anisotropic-Flow Harmonics Are from Venus, Odd Ones Are from Mars.” <i>ArXiv:2203.13306</i>, 2022.","apa":"Bachmann, B., Borghini, N., Feld, N., &#38; Roch, H. (2022). Even anisotropic-flow harmonics are from Venus, odd ones are from Mars. In <i>arXiv:2203.13306</i>.","ama":"Bachmann B, Borghini N, Feld N, Roch H. Even anisotropic-flow harmonics are from Venus, odd ones are from Mars. <i>arXiv:220313306</i>. Published online 2022."},"date_updated":"2022-06-27T09:35:34Z","date_created":"2022-06-27T09:12:26Z","author":[{"last_name":"Bachmann","full_name":"Bachmann, Benedikt","first_name":"Benedikt"},{"last_name":"Borghini","full_name":"Borghini, Nicolas","first_name":"Nicolas"},{"first_name":"Nina","full_name":"Feld, Nina","last_name":"Feld"},{"first_name":"Hendrik","last_name":"Roch","full_name":"Roch, Hendrik"}],"title":"Even anisotropic-flow harmonics are from Venus, odd ones are from Mars","publication":"arXiv:2203.13306","type":"preprint","abstract":[{"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.","lang":"eng"}],"status":"public","_id":"32178","external_id":{"arxiv":["2203.13306"]},"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"27"}],"user_id":"67287","language":[{"iso":"eng"}]},{"publication_identifier":{"issn":["2095-025x"]},"issue":"1","year":"2022","intvolume":"        16","citation":{"ieee":"W. Hou <i>et al.</i>, “Linearly shifting ferromagnetic resonance response of La0.7Sr0.3MnO3 thin film for body temperature sensors,” <i>Frontiers of materials science</i>, vol. 16, no. 1, 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.” <i>Frontiers of Materials Science</i> 16, no. 1 (2022).","ama":"Hou W, Yao Y, Li Y, et al. Linearly shifting ferromagnetic resonance response of La0.7Sr0.3MnO3 thin film for body temperature sensors. <i>Frontiers of materials science</i>. 2022;16(1).","apa":"Hou, W., Yao, Y., Li, Y., Peng, B., Shi, K., Zhou, Z., Pan, J., Liu, M., &#38; Hu, J. (2022). Linearly shifting ferromagnetic resonance response of La0.7Sr0.3MnO3 thin film for body temperature sensors. <i>Frontiers of Materials Science</i>, <i>16</i>(1).","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).","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} }","mla":"Hou, W., et al. “Linearly Shifting Ferromagnetic Resonance Response of La0.7Sr0.3MnO3 Thin Film for Body Temperature Sensors.” <i>Frontiers of Materials Science</i>, vol. 16, no. 1, 2022."},"date_updated":"2022-06-27T12:49:59Z","volume":16,"author":[{"first_name":"W","full_name":"Hou, W","last_name":"Hou"},{"last_name":"Yao","full_name":"Yao, Y","first_name":"Y"},{"last_name":"Li","full_name":"Li, Y","first_name":"Y"},{"full_name":"Peng, B","last_name":"Peng","first_name":"B"},{"last_name":"Shi","full_name":"Shi, K","first_name":"K"},{"first_name":"Z","full_name":"Zhou, Z","last_name":"Zhou"},{"first_name":"J","last_name":"Pan","full_name":"Pan, J"},{"full_name":"Liu, M","last_name":"Liu","first_name":"M"},{"first_name":"J","last_name":"Hu","full_name":"Hu, J"}],"date_created":"2022-06-27T09:43:47Z","title":"Linearly shifting ferromagnetic resonance response of La0.7Sr0.3MnO3 thin film for body temperature sensors","publication":"Frontiers of materials science","type":"journal_article","status":"public","_id":"32183","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"27"}],"user_id":"15278","language":[{"iso":"eng"}]},{"title":"Dataset for random uniform distributions of 2D circles and 3D spheres.","volume":43,"author":[{"first_name":"M","last_name":"Wojciechowski","full_name":"Wojciechowski, M"}],"date_created":"2022-06-28T06:53:33Z","date_updated":"2022-06-28T06:54:00Z","page":"108318","intvolume":"        43","citation":{"apa":"Wojciechowski, M. (2022). Dataset for random uniform distributions of 2D circles and 3D spheres. <i>Data Brief</i>, <i>43</i>, 108318.","bibtex":"@article{Wojciechowski_2022, title={Dataset for random uniform distributions of 2D circles and 3D spheres.}, volume={43}, journal={Data Brief}, author={Wojciechowski, M}, year={2022}, pages={108318} }","mla":"Wojciechowski, M. “Dataset for Random Uniform Distributions of 2D Circles and 3D Spheres.” <i>Data Brief</i>, vol. 43, 2022, p. 108318.","short":"M. Wojciechowski, Data Brief 43 (2022) 108318.","chicago":"Wojciechowski, M. “Dataset for Random Uniform Distributions of 2D Circles and 3D Spheres.” <i>Data Brief</i> 43 (2022): 108318.","ieee":"M. Wojciechowski, “Dataset for random uniform distributions of 2D circles and 3D spheres.,” <i>Data Brief</i>, vol. 43, p. 108318, 2022.","ama":"Wojciechowski M. Dataset for random uniform distributions of 2D circles and 3D spheres. <i>Data Brief</i>. 2022;43:108318."},"year":"2022","pmid":"1","publication_identifier":{"issn":["2352-3409"]},"language":[{"iso":"eng"}],"department":[{"_id":"27"}],"user_id":"15278","_id":"32234","external_id":{"pmid":["35677623"]},"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","publication":"Data Brief","type":"journal_article"},{"place":"Paderborn","year":"2022","citation":{"apa":"Lass, M. (2022). <i>Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations</i>. Universität Paderborn. <a href=\"https://doi.org/10.17619/UNIPB/1-1281\">https://doi.org/10.17619/UNIPB/1-1281</a>","short":"M. Lass, Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations, Universität Paderborn, Paderborn, 2022.","bibtex":"@book{Lass_2022, place={Paderborn}, title={Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations}, DOI={<a href=\"https://doi.org/10.17619/UNIPB/1-1281\">10.17619/UNIPB/1-1281</a>}, publisher={Universität Paderborn}, author={Lass, Michael}, year={2022} }","mla":"Lass, Michael. <i>Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations</i>. Universität Paderborn, 2022, doi:<a href=\"https://doi.org/10.17619/UNIPB/1-1281\">10.17619/UNIPB/1-1281</a>.","chicago":"Lass, Michael. <i>Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations</i>. Paderborn: Universität Paderborn, 2022. <a href=\"https://doi.org/10.17619/UNIPB/1-1281\">https://doi.org/10.17619/UNIPB/1-1281</a>.","ieee":"M. Lass, <i>Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations</i>. Paderborn: Universität Paderborn, 2022.","ama":"Lass M. <i>Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations</i>. Universität Paderborn; 2022. doi:<a href=\"https://doi.org/10.17619/UNIPB/1-1281\">10.17619/UNIPB/1-1281</a>"},"date_updated":"2022-07-25T18:14:23Z","publisher":"Universität Paderborn","date_created":"2022-07-25T18:13:51Z","author":[{"orcid":"0000-0002-5708-7632","last_name":"Lass","id":"24135","full_name":"Lass, Michael","first_name":"Michael"}],"supervisor":[{"first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153"}],"title":"Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations","doi":"10.17619/UNIPB/1-1281","type":"dissertation","status":"public","_id":"32414","user_id":"24135","department":[{"_id":"27"},{"_id":"518"}],"language":[{"iso":"eng"}]},{"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."}],"status":"public","type":"journal_article","publication":"Physical Review B 107, 214310 (2023)","language":[{"iso":"eng"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"50146","external_id":{"arxiv":["2207.08243"]},"user_id":"67287","department":[{"_id":"27"}],"year":"2022","citation":{"mla":"Moroder, Mattia, et al. “Stable Bipolarons in Open Quantum Systems.” <i>Physical Review B 107, 214310 (2023)</i>, 2022, doi:<a href=\"https://doi.org/10.1103/PhysRevB.107.214310\">10.1103/PhysRevB.107.214310</a>.","short":"M. Moroder, M. Grundner, F. Damanet, U. Schollwöck, S. Mardazad, S. Flannigan, T. Köhler, S. Paeckel, Physical Review B 107, 214310 (2023) (2022).","bibtex":"@article{Moroder_Grundner_Damanet_Schollwöck_Mardazad_Flannigan_Köhler_Paeckel_2022, title={Stable bipolarons in open quantum systems}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.107.214310\">10.1103/PhysRevB.107.214310</a>}, 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} }","apa":"Moroder, M., Grundner, M., Damanet, F., Schollwöck, U., Mardazad, S., Flannigan, S., Köhler, T., &#38; Paeckel, S. (2022). Stable bipolarons in open quantum systems. <i>Physical Review B 107, 214310 (2023)</i>. <a href=\"https://doi.org/10.1103/PhysRevB.107.214310\">https://doi.org/10.1103/PhysRevB.107.214310</a>","chicago":"Moroder, Mattia, Martin Grundner, François Damanet, Ulrich Schollwöck, Sam Mardazad, Stuart Flannigan, Thomas Köhler, and Sebastian Paeckel. “Stable Bipolarons in Open Quantum Systems.” <i>Physical Review B 107, 214310 (2023)</i>, 2022. <a href=\"https://doi.org/10.1103/PhysRevB.107.214310\">https://doi.org/10.1103/PhysRevB.107.214310</a>.","ieee":"M. Moroder <i>et al.</i>, “Stable bipolarons in open quantum systems,” <i>Physical Review B 107, 214310 (2023)</i>, 2022, doi: <a href=\"https://doi.org/10.1103/PhysRevB.107.214310\">10.1103/PhysRevB.107.214310</a>.","ama":"Moroder M, Grundner M, Damanet F, et al. Stable bipolarons in open quantum systems. <i>Physical Review B 107, 214310 (2023)</i>. Published online 2022. doi:<a href=\"https://doi.org/10.1103/PhysRevB.107.214310\">10.1103/PhysRevB.107.214310</a>"},"title":"Stable bipolarons in open quantum systems","doi":"10.1103/PhysRevB.107.214310","date_updated":"2024-01-04T08:15:53Z","author":[{"last_name":"Moroder","full_name":"Moroder, Mattia","first_name":"Mattia"},{"last_name":"Grundner","full_name":"Grundner, Martin","first_name":"Martin"},{"first_name":"François","full_name":"Damanet, François","last_name":"Damanet"},{"full_name":"Schollwöck, Ulrich","last_name":"Schollwöck","first_name":"Ulrich"},{"first_name":"Sam","full_name":"Mardazad, Sam","last_name":"Mardazad"},{"last_name":"Flannigan","full_name":"Flannigan, Stuart","first_name":"Stuart"},{"full_name":"Köhler, Thomas","last_name":"Köhler","first_name":"Thomas"},{"last_name":"Paeckel","full_name":"Paeckel, Sebastian","first_name":"Sebastian"}],"date_created":"2024-01-04T08:15:28Z"},{"title":"Statistical analysis of initial state and final state response in  heavy-ion collisions","doi":"10.1103/PhysRevC.107.034905","date_updated":"2024-01-04T08:18:45Z","date_created":"2024-01-04T08:18:29Z","author":[{"first_name":"Nicolas","last_name":"Borghini","full_name":"Borghini, Nicolas"},{"last_name":"Borrell","full_name":"Borrell, Marc","first_name":"Marc"},{"last_name":"Feld","full_name":"Feld, Nina","first_name":"Nina"},{"last_name":"Roch","full_name":"Roch, Hendrik","first_name":"Hendrik"},{"first_name":"Sören","last_name":"Schlichting","full_name":"Schlichting, Sören"},{"full_name":"Werthmann, Clemens","last_name":"Werthmann","first_name":"Clemens"}],"year":"2022","citation":{"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,” <i>Phys. Rev. C 107 (2023) 034905</i>, 2022, doi: <a href=\"https://doi.org/10.1103/PhysRevC.107.034905\">10.1103/PhysRevC.107.034905</a>.","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.” <i>Phys. Rev. C 107 (2023) 034905</i>, 2022. <a href=\"https://doi.org/10.1103/PhysRevC.107.034905\">https://doi.org/10.1103/PhysRevC.107.034905</a>.","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. <i>Phys Rev C 107 (2023) 034905</i>. Published online 2022. doi:<a href=\"https://doi.org/10.1103/PhysRevC.107.034905\">10.1103/PhysRevC.107.034905</a>","mla":"Borghini, Nicolas, et al. “Statistical Analysis of Initial State and Final State Response in  Heavy-Ion Collisions.” <i>Phys. Rev. C 107 (2023) 034905</i>, 2022, doi:<a href=\"https://doi.org/10.1103/PhysRevC.107.034905\">10.1103/PhysRevC.107.034905</a>.","bibtex":"@article{Borghini_Borrell_Feld_Roch_Schlichting_Werthmann_2022, title={Statistical analysis of initial state and final state response in  heavy-ion collisions}, DOI={<a href=\"https://doi.org/10.1103/PhysRevC.107.034905\">10.1103/PhysRevC.107.034905</a>}, 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} }","short":"N. Borghini, M. Borrell, N. Feld, H. Roch, S. Schlichting, C. Werthmann, Phys. Rev. C 107 (2023) 034905 (2022).","apa":"Borghini, N., Borrell, M., Feld, N., Roch, H., Schlichting, S., &#38; Werthmann, C. (2022). Statistical analysis of initial state and final state response in  heavy-ion collisions. <i>Phys. Rev. C 107 (2023) 034905</i>. <a href=\"https://doi.org/10.1103/PhysRevC.107.034905\">https://doi.org/10.1103/PhysRevC.107.034905</a>"},"language":[{"iso":"eng"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"external_id":{"arxiv":["2209.01176"]},"_id":"50148","user_id":"67287","department":[{"_id":"27"}],"abstract":[{"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.","lang":"eng"}],"status":"public","type":"journal_article","publication":"Phys. Rev. C 107 (2023) 034905"},{"user_id":"67287","department":[{"_id":"27"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"50149","status":"public","type":"journal_article","doi":"10.1093/nar/gkac752","author":[{"full_name":"Lesch, Elena","last_name":"Lesch","first_name":"Elena"},{"first_name":"Maximilian T","full_name":"Schilling, Maximilian T","last_name":"Schilling"},{"first_name":"Sarah","last_name":"Brenner","full_name":"Brenner, Sarah"},{"full_name":"Yang, Yingying","last_name":"Yang","first_name":"Yingying"},{"last_name":"Gruss","full_name":"Gruss, Oliver J","first_name":"Oliver J"},{"last_name":"Knoop","full_name":"Knoop, Volker","first_name":"Volker"},{"full_name":"Schallenberg-Rüdinger, Mareike","last_name":"Schallenberg-Rüdinger","first_name":"Mareike"}],"volume":50,"date_updated":"2024-01-04T08:23:13Z","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. <i>Nucleic Acids Research</i>. 2022;50(17):9966-9983. doi:<a href=\"https://doi.org/10.1093/nar/gkac752\">10.1093/nar/gkac752</a>","ieee":"E. Lesch <i>et al.</i>, “Plant mitochondrial RNA editing factors can perform targeted C-to-U editing of nuclear transcripts in human cells,” <i>Nucleic Acids Research</i>, vol. 50, no. 17, pp. 9966–9983, 2022, doi: <a href=\"https://doi.org/10.1093/nar/gkac752\">10.1093/nar/gkac752</a>.","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.” <i>Nucleic Acids Research</i> 50, no. 17 (2022): 9966–83. <a href=\"https://doi.org/10.1093/nar/gkac752\">https://doi.org/10.1093/nar/gkac752</a>.","apa":"Lesch, E., Schilling, M. T., Brenner, S., Yang, Y., Gruss, O. J., Knoop, V., &#38; Schallenberg-Rüdinger, M. (2022). Plant mitochondrial RNA editing factors can perform targeted C-to-U editing of nuclear transcripts in human cells. <i>Nucleic Acids Research</i>, <i>50</i>(17), 9966–9983. <a href=\"https://doi.org/10.1093/nar/gkac752\">https://doi.org/10.1093/nar/gkac752</a>","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={<a href=\"https://doi.org/10.1093/nar/gkac752\">10.1093/nar/gkac752</a>}, 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} }","mla":"Lesch, Elena, et al. “Plant Mitochondrial RNA Editing Factors Can Perform Targeted C-to-U Editing of Nuclear Transcripts in Human Cells.” <i>Nucleic Acids Research</i>, vol. 50, no. 17, Oxford University Press (OUP), 2022, pp. 9966–83, doi:<a href=\"https://doi.org/10.1093/nar/gkac752\">10.1093/nar/gkac752</a>.","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."},"intvolume":"        50","page":"9966-9983","publication_status":"published","publication_identifier":{"issn":["0305-1048","1362-4962"]},"language":[{"iso":"eng"}],"keyword":["Genetics"],"abstract":[{"text":"<jats:title>Abstract</jats:title>\r\n               <jats:p>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.</jats:p>","lang":"eng"}],"publication":"Nucleic Acids Research","title":"Plant mitochondrial RNA editing factors can perform targeted C-to-U editing of nuclear transcripts in human cells","date_created":"2024-01-04T08:23:01Z","publisher":"Oxford University Press (OUP)","year":"2022","issue":"17"},{"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"project":[{"grant_number":"231447078","_id":"53","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"54849","type":"journal_article","status":"public","author":[{"last_name":"Kozub","full_name":"Kozub, Agnieszka L.","first_name":"Agnieszka L."},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"volume":260,"date_updated":"2024-06-24T06:02:58Z","doi":"10.1002/pssb.202200453","publication_status":"published","publication_identifier":{"issn":["0370-1972","1521-3951"]},"citation":{"bibtex":"@article{Kozub_Gerstmann_Schmidt_2022, title={Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons}, volume={260}, DOI={<a href=\"https://doi.org/10.1002/pssb.202200453\">10.1002/pssb.202200453</a>}, number={2}, journal={physica status solidi (b)}, publisher={Wiley}, author={Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022} }","short":"A.L. Kozub, U. Gerstmann, W.G. Schmidt, Physica Status Solidi (b) 260 (2022).","mla":"Kozub, Agnieszka L., et al. “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons.” <i>Physica Status Solidi (b)</i>, vol. 260, no. 2, Wiley, 2022, doi:<a href=\"https://doi.org/10.1002/pssb.202200453\">10.1002/pssb.202200453</a>.","apa":"Kozub, A. L., Gerstmann, U., &#38; Schmidt, W. G. (2022). Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons. <i>Physica Status Solidi (b)</i>, <i>260</i>(2). <a href=\"https://doi.org/10.1002/pssb.202200453\">https://doi.org/10.1002/pssb.202200453</a>","ieee":"A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons,” <i>physica status solidi (b)</i>, vol. 260, no. 2, 2022, doi: <a href=\"https://doi.org/10.1002/pssb.202200453\">10.1002/pssb.202200453</a>.","chicago":"Kozub, Agnieszka L., Uwe Gerstmann, and Wolf Gero Schmidt. “Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons.” <i>Physica Status Solidi (b)</i> 260, no. 2 (2022). <a href=\"https://doi.org/10.1002/pssb.202200453\">https://doi.org/10.1002/pssb.202200453</a>.","ama":"Kozub AL, Gerstmann U, Schmidt WG. Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons. <i>physica status solidi (b)</i>. 2022;260(2). doi:<a href=\"https://doi.org/10.1002/pssb.202200453\">10.1002/pssb.202200453</a>"},"intvolume":"       260","language":[{"iso":"eng"}],"publication":"physica status solidi (b)","abstract":[{"text":"<jats:sec><jats:label /><jats:p>The third‐order susceptibility  of lithium niobate (LiNbO<jats:sub>3</jats:sub>) is calculated within a Berry‐phase formulation of the dynamical polarization based on the electronic structure obtained within density‐functional theory (DFT). Maximum  values of the order of  m V are calculated for photon energies between 1.2 and 2 eV, i.e., in the lower half of the optical bandgap of lithium niobate. Both free and bound electron (bi)polarons are found to lead to a remarkable enhancement of the third‐order susceptibility for photon energies below 1 eV.</jats:p></jats:sec>","lang":"eng"}],"date_created":"2024-06-24T05:59:11Z","publisher":"Wiley","title":"Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons","issue":"2","year":"2022"},{"type":"preprint","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."}],"year":"2022","status":"public","citation":{"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., &#38; Edelman, A. (2022). <i>Bridging HPC Communities through the Julia Programming Language</i>.","mla":"Churavy, Valentin, et al. <i>Bridging HPC Communities through the Julia Programming Language</i>. 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).","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} }","ama":"Churavy V, Godoy WF, Bauer C, et al. Bridging HPC Communities through the Julia Programming Language. Published online 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 <i>et al.</i>, “Bridging HPC Communities through the Julia Programming Language.” 2022."},"_id":"36879","date_updated":"2023-01-16T09:16:20Z","oa":"1","department":[{"_id":"27"}],"date_created":"2023-01-16T09:10:48Z","user_id":"90082","author":[{"first_name":"Valentin","full_name":"Churavy, Valentin","last_name":"Churavy"},{"full_name":"Godoy, William F","last_name":"Godoy","first_name":"William F"},{"id":"90082","full_name":"Bauer, Carsten","last_name":"Bauer","first_name":"Carsten"},{"first_name":"Hendrik","last_name":"Ranocha","full_name":"Ranocha, Hendrik"},{"last_name":"Schlottke-Lakemper","full_name":"Schlottke-Lakemper, Michael","first_name":"Michael"},{"first_name":"Ludovic","full_name":"Räss, Ludovic","last_name":"Räss"},{"last_name":"Blaschke","full_name":"Blaschke, Johannes","first_name":"Johannes"},{"last_name":"Giordano","full_name":"Giordano, Mosè","first_name":"Mosè"},{"full_name":"Schnetter, Erik","last_name":"Schnetter","first_name":"Erik"},{"first_name":"Samuel","full_name":"Omlin, Samuel","last_name":"Omlin"},{"last_name":"Vetter","full_name":"Vetter, Jeffrey S","first_name":"Jeffrey S"},{"first_name":"Alan","full_name":"Edelman, Alan","last_name":"Edelman"}],"title":"Bridging HPC Communities through the Julia Programming Language","language":[{"iso":"eng"}],"main_file_link":[{"open_access":"1","url":"https://arxiv.org/abs/2211.02740"}]},{"_id":"40523","project":[{"name":"TRR 142: TRR 142","_id":"53"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"_id":"60","name":"TRR 142 - A03: TRR 142 - Subproject A03"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"297"},{"_id":"230"},{"_id":"429"},{"_id":"27"},{"_id":"623"},{"_id":"170"},{"_id":"35"}],"user_id":"16199","article_number":"1387","type":"journal_article","status":"public","date_updated":"2023-04-20T15:18:31Z","volume":13,"author":[{"full_name":"Jonas, B.","last_name":"Jonas","first_name":"B."},{"first_name":"Dirk Florian","last_name":"Heinze","full_name":"Heinze, Dirk Florian","id":"10904"},{"first_name":"E.","last_name":"Schöll","full_name":"Schöll, E."},{"last_name":"Kallert","full_name":"Kallert, P.","first_name":"P."},{"full_name":"Langer, T.","last_name":"Langer","first_name":"T."},{"last_name":"Krehs","full_name":"Krehs, S.","first_name":"S."},{"full_name":"Widhalm, A.","last_name":"Widhalm","first_name":"A."},{"first_name":"Klaus","full_name":"Jöns, Klaus","id":"85353","last_name":"Jöns"},{"id":"37763","full_name":"Reuter, Dirk","last_name":"Reuter","first_name":"Dirk"},{"first_name":"Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher","id":"27271","full_name":"Schumacher, Stefan"},{"first_name":"Artur","id":"606","full_name":"Zrenner, Artur","orcid":"0000-0002-5190-0944","last_name":"Zrenner"}],"doi":"10.1038/s41467-022-28993-3","publication_identifier":{"issn":["2041-1723"]},"publication_status":"published","intvolume":"        13","citation":{"ieee":"B. Jonas <i>et al.</i>, “Nonlinear down-conversion in a single quantum dot,” <i>Nature Communications</i>, vol. 13, no. 1, Art. no. 1387, 2022, doi: <a href=\"https://doi.org/10.1038/s41467-022-28993-3\">10.1038/s41467-022-28993-3</a>.","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.” <i>Nature Communications</i> 13, no. 1 (2022). <a href=\"https://doi.org/10.1038/s41467-022-28993-3\">https://doi.org/10.1038/s41467-022-28993-3</a>.","ama":"Jonas B, Heinze DF, Schöll E, et al. Nonlinear down-conversion in a single quantum dot. <i>Nature Communications</i>. 2022;13(1). doi:<a href=\"https://doi.org/10.1038/s41467-022-28993-3\">10.1038/s41467-022-28993-3</a>","apa":"Jonas, B., Heinze, D. F., Schöll, E., Kallert, P., Langer, T., Krehs, S., Widhalm, A., Jöns, K., Reuter, D., Schumacher, S., &#38; Zrenner, A. (2022). Nonlinear down-conversion in a single quantum dot. <i>Nature Communications</i>, <i>13</i>(1), Article 1387. <a href=\"https://doi.org/10.1038/s41467-022-28993-3\">https://doi.org/10.1038/s41467-022-28993-3</a>","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={<a href=\"https://doi.org/10.1038/s41467-022-28993-3\">10.1038/s41467-022-28993-3</a>}, number={11387}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Jonas, B. and Heinze, Dirk Florian and Schöll, E. and Kallert, P. and Langer, T. and Krehs, S. and Widhalm, A. and Jöns, Klaus and Reuter, Dirk and Schumacher, Stefan and et al.}, year={2022} }","mla":"Jonas, B., et al. “Nonlinear Down-Conversion in a Single Quantum Dot.” <i>Nature Communications</i>, vol. 13, no. 1, 1387, Springer Science and Business Media LLC, 2022, doi:<a href=\"https://doi.org/10.1038/s41467-022-28993-3\">10.1038/s41467-022-28993-3</a>.","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)."},"keyword":["General Physics and Astronomy","General Biochemistry","Genetics and Molecular Biology","General Chemistry","Multidisciplinary"],"language":[{"iso":"eng"}],"publication":"Nature Communications","abstract":[{"lang":"eng","text":"<jats:title>Abstract</jats:title><jats:p>Tailored 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.</jats:p>"}],"publisher":"Springer Science and Business Media LLC","date_created":"2023-01-27T13:41:42Z","title":"Nonlinear down-conversion in a single quantum dot","issue":"1","year":"2022"},{"quality_controlled":"1","issue":"9","year":"2022","publisher":"American Physical Society (APS)","date_created":"2023-07-24T10:58:37Z","title":"Lattice QCD noise reduction for bosonic correlators through blocking","publication":"Physical Review D","language":[{"iso":"eng"}],"publication_identifier":{"issn":["2470-0010","2470-0029"]},"publication_status":"published","intvolume":"       105","citation":{"ama":"Altenkort L, Eller AM, Kaczmarek O, Mazur L, Moore GD, Shu H-T. Lattice QCD noise reduction for bosonic correlators through blocking. <i>Physical Review D</i>. 2022;105(9). doi:<a href=\"https://doi.org/10.1103/physrevd.105.094505\">10.1103/physrevd.105.094505</a>","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.” <i>Physical Review D</i> 105, no. 9 (2022). <a href=\"https://doi.org/10.1103/physrevd.105.094505\">https://doi.org/10.1103/physrevd.105.094505</a>.","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,” <i>Physical Review D</i>, vol. 105, no. 9, Art. no. 094505, 2022, doi: <a href=\"https://doi.org/10.1103/physrevd.105.094505\">10.1103/physrevd.105.094505</a>.","apa":"Altenkort, L., Eller, A. M., Kaczmarek, O., Mazur, L., Moore, G. D., &#38; Shu, H.-T. (2022). Lattice QCD noise reduction for bosonic correlators through blocking. <i>Physical Review D</i>, <i>105</i>(9), Article 094505. <a href=\"https://doi.org/10.1103/physrevd.105.094505\">https://doi.org/10.1103/physrevd.105.094505</a>","bibtex":"@article{Altenkort_Eller_Kaczmarek_Mazur_Moore_Shu_2022, title={Lattice QCD noise reduction for bosonic correlators through blocking}, volume={105}, DOI={<a href=\"https://doi.org/10.1103/physrevd.105.094505\">10.1103/physrevd.105.094505</a>}, 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} }","short":"L. Altenkort, A.M. Eller, O. Kaczmarek, L. Mazur, G.D. Moore, H.-T. Shu, Physical Review D 105 (2022).","mla":"Altenkort, Luis, et al. “Lattice QCD Noise Reduction for Bosonic Correlators through Blocking.” <i>Physical Review D</i>, vol. 105, no. 9, 094505, American Physical Society (APS), 2022, doi:<a href=\"https://doi.org/10.1103/physrevd.105.094505\">10.1103/physrevd.105.094505</a>."},"date_updated":"2023-07-26T09:23:17Z","volume":105,"author":[{"last_name":"Altenkort","full_name":"Altenkort, Luis","first_name":"Luis"},{"first_name":"Alexander M.","full_name":"Eller, Alexander M.","last_name":"Eller"},{"full_name":"Kaczmarek, O.","last_name":"Kaczmarek","first_name":"O."},{"first_name":"Lukas","orcid":" 0000-0001-6304-7082","last_name":"Mazur","full_name":"Mazur, Lukas","id":"90492"},{"full_name":"Moore, Guy D.","last_name":"Moore","first_name":"Guy D."},{"full_name":"Shu, Hai-Tao","last_name":"Shu","first_name":"Hai-Tao"}],"doi":"10.1103/physrevd.105.094505","type":"journal_article","status":"public","_id":"46121","department":[{"_id":"27"}],"user_id":"90492","article_number":"094505"},{"type":"preprint","publication":"arXiv:2209.12747","status":"public","abstract":[{"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.","lang":"eng"}],"user_id":"24135","department":[{"_id":"27"},{"_id":"518"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"external_id":{"arxiv":["2209.12747"]},"_id":"33493","language":[{"iso":"eng"}],"citation":{"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.” <i>ArXiv:2209.12747</i>, 2022.","ieee":"V. Gavini <i>et al.</i>, “Roadmap on Electronic Structure Codes in the Exascale Era,” <i>arXiv:2209.12747</i>. 2022.","ama":"Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. <i>arXiv:220912747</i>. 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 <i>arXiv:2209.12747</i>.","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).","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} }","mla":"Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” <i>ArXiv:2209.12747</i>, 2022."},"year":"2022","date_created":"2022-09-28T05:25:10Z","author":[{"first_name":"Vikram","last_name":"Gavini","full_name":"Gavini, Vikram"},{"full_name":"Baroni, Stefano","last_name":"Baroni","first_name":"Stefano"},{"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","last_name":"Buccheri","full_name":"Buccheri, Alexander"},{"last_name":"Chelikowsky","full_name":"Chelikowsky, James R.","first_name":"James R."},{"last_name":"Das","full_name":"Das, Sambit","first_name":"Sambit"},{"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"},{"full_name":"Draxl, Claudia","last_name":"Draxl","first_name":"Claudia"},{"first_name":"Giulia","full_name":"Galli, Giulia","last_name":"Galli"},{"first_name":"Luigi","last_name":"Genovese","full_name":"Genovese, Luigi"},{"full_name":"Giannozzi, Paolo","last_name":"Giannozzi","first_name":"Paolo"},{"first_name":"Matteo","full_name":"Giantomassi, Matteo","last_name":"Giantomassi"},{"full_name":"Gonze, Xavier","last_name":"Gonze","first_name":"Xavier"},{"full_name":"Govoni, Marco","last_name":"Govoni","first_name":"Marco"},{"full_name":"Gulans, Andris","last_name":"Gulans","first_name":"Andris"},{"last_name":"Gygi","full_name":"Gygi, François","first_name":"François"},{"last_name":"Herbert","full_name":"Herbert, John M.","first_name":"John M."},{"last_name":"Kokott","full_name":"Kokott, Sebastian","first_name":"Sebastian"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"},{"last_name":"Liou","full_name":"Liou, Kai-Hsin","first_name":"Kai-Hsin"},{"first_name":"Tsuyoshi","full_name":"Miyazaki, Tsuyoshi","last_name":"Miyazaki"},{"full_name":"Motamarri, Phani","last_name":"Motamarri","first_name":"Phani"},{"last_name":"Nakata","full_name":"Nakata, Ayako","first_name":"Ayako"},{"first_name":"John E.","last_name":"Pask","full_name":"Pask, John E."},{"first_name":"Christian","id":"16153","full_name":"Plessl, Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982"},{"first_name":"Laura E.","last_name":"Ratcliff","full_name":"Ratcliff, Laura E."},{"first_name":"Ryan M.","last_name":"Richard","full_name":"Richard, Ryan M."},{"first_name":"Mariana","full_name":"Rossi, Mariana","last_name":"Rossi"},{"orcid":"0000-0002-6268-539","last_name":"Schade","id":"75963","full_name":"Schade, Robert","first_name":"Robert"},{"first_name":"Matthias","full_name":"Scheffler, Matthias","last_name":"Scheffler"},{"first_name":"Ole","full_name":"Schütt, Ole","last_name":"Schütt"},{"last_name":"Suryanarayana","full_name":"Suryanarayana, Phanish","first_name":"Phanish"},{"full_name":"Torrent, Marc","last_name":"Torrent","first_name":"Marc"},{"first_name":"Lionel","full_name":"Truflandier, Lionel","last_name":"Truflandier"},{"last_name":"Windus","full_name":"Windus, Theresa L.","first_name":"Theresa L."},{"last_name":"Xu","full_name":"Xu, Qimen","first_name":"Qimen"},{"last_name":"Yu","full_name":"Yu, Victor W. -Z.","first_name":"Victor W. -Z."},{"full_name":"Perez, Danny","last_name":"Perez","first_name":"Danny"}],"date_updated":"2023-07-28T08:03:41Z","title":"Roadmap on Electronic Structure Codes in the Exascale Era"},{"date_updated":"2023-07-28T11:53:15Z","publisher":"ACM","oa":"1","date_created":"2023-07-28T11:51:55Z","author":[{"last_name":"Karp","full_name":"Karp, Martin","first_name":"Martin"},{"first_name":"Artur","full_name":"Podobas, Artur","last_name":"Podobas"},{"first_name":"Tobias","full_name":"Kenter, Tobias","id":"3145","last_name":"Kenter"},{"full_name":"Jansson, Niclas","last_name":"Jansson","first_name":"Niclas"},{"orcid":"0000-0001-5728-9982","last_name":"Plessl","full_name":"Plessl, Christian","id":"16153","first_name":"Christian"},{"last_name":"Schlatter","full_name":"Schlatter, Philipp","first_name":"Philipp"},{"last_name":"Markidis","full_name":"Markidis, Stefano","first_name":"Stefano"}],"title":"A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges","main_file_link":[{"open_access":"1","url":"https://dl.acm.org/doi/pdf/10.1145/3492805.3492808"}],"doi":"10.1145/3492805.3492808","publication_status":"published","quality_controlled":"1","year":"2022","citation":{"ieee":"M. Karp <i>et al.</i>, “A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges,” 2022, doi: <a href=\"https://doi.org/10.1145/3492805.3492808\">10.1145/3492805.3492808</a>.","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 <i>International Conference on High Performance Computing in Asia-Pacific Region</i>. ACM, 2022. <a href=\"https://doi.org/10.1145/3492805.3492808\">https://doi.org/10.1145/3492805.3492808</a>.","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: <i>International Conference on High Performance Computing in Asia-Pacific Region</i>. ACM; 2022. doi:<a href=\"https://doi.org/10.1145/3492805.3492808\">10.1145/3492805.3492808</a>","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.","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={<a href=\"https://doi.org/10.1145/3492805.3492808\">10.1145/3492805.3492808</a>}, 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} }","mla":"Karp, Martin, et al. “A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges.” <i>International Conference on High Performance Computing in Asia-Pacific Region</i>, ACM, 2022, doi:<a href=\"https://doi.org/10.1145/3492805.3492808\">10.1145/3492805.3492808</a>.","apa":"Karp, M., Podobas, A., Kenter, T., Jansson, N., Plessl, C., Schlatter, P., &#38; Markidis, S. (2022). A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges. <i>International Conference on High Performance Computing in Asia-Pacific Region</i>. <a href=\"https://doi.org/10.1145/3492805.3492808\">https://doi.org/10.1145/3492805.3492808</a>"},"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"46193","user_id":"3145","department":[{"_id":"27"},{"_id":"518"}],"language":[{"iso":"eng"}],"type":"conference","publication":"International Conference on High Performance Computing in Asia-Pacific Region","status":"public"},{"user_id":"75963","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"32404","external_id":{"arxiv":["2205.14741"]},"language":[{"iso":"eng"}],"type":"preprint","publication":"arXiv:2205.14741","status":"public","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."}],"date_created":"2022-07-22T08:14:08Z","author":[{"first_name":"Thomas","id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne"},{"first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","id":"16153","full_name":"Plessl, Christian"},{"first_name":"Robert","id":"75963","full_name":"Schade, Robert","orcid":"0000-0002-6268-539","last_name":"Schade"},{"first_name":"Ole","last_name":"Schütt","full_name":"Schütt, Ole"}],"date_updated":"2023-08-02T14:55:35Z","main_file_link":[{"url":"https://arxiv.org/abs/2205.14741"}],"title":"CP2K on the road to exascale","citation":{"mla":"Kühne, Thomas, et al. “CP2K on the Road to Exascale.” <i>ArXiv:2205.14741</i>, 2022.","short":"T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).","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} }","apa":"Kühne, T., Plessl, C., Schade, R., &#38; Schütt, O. (2022). CP2K on the road to exascale. In <i>arXiv:2205.14741</i>.","ama":"Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. <i>arXiv:220514741</i>. Published online 2022.","chicago":"Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on the Road to Exascale.” <i>ArXiv:2205.14741</i>, 2022.","ieee":"T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,” <i>arXiv:2205.14741</i>. 2022."},"year":"2022"},{"year":"2022","quality_controlled":"1","title":"Parallel quantum chemistry on noisy intermediate-scale quantum computers","date_created":"2022-08-29T14:07:01Z","publisher":"American Physical Society","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."}],"publication":"Phys. Rev. Research","language":[{"iso":"eng"}],"citation":{"ama":"Schade R, Bauer C, Tamoev K, Mazur L, Plessl C, Kühne T. Parallel quantum chemistry on noisy intermediate-scale quantum computers. <i>Phys Rev Research</i>. 2022;4:033160. doi:<a href=\"https://doi.org/10.1103/PhysRevResearch.4.033160\">10.1103/PhysRevResearch.4.033160</a>","apa":"Schade, R., Bauer, C., Tamoev, K., Mazur, L., Plessl, C., &#38; Kühne, T. (2022). Parallel quantum chemistry on noisy intermediate-scale quantum computers. <i>Phys. Rev. Research</i>, <i>4</i>, 033160. <a href=\"https://doi.org/10.1103/PhysRevResearch.4.033160\">https://doi.org/10.1103/PhysRevResearch.4.033160</a>","bibtex":"@article{Schade_Bauer_Tamoev_Mazur_Plessl_Kühne_2022, title={Parallel quantum chemistry on noisy intermediate-scale quantum computers}, volume={4}, DOI={<a href=\"https://doi.org/10.1103/PhysRevResearch.4.033160\">10.1103/PhysRevResearch.4.033160</a>}, 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} }","short":"R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev. Research 4 (2022) 033160.","mla":"Schade, Robert, et al. “Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers.” <i>Phys. Rev. Research</i>, vol. 4, American Physical Society, 2022, p. 033160, doi:<a href=\"https://doi.org/10.1103/PhysRevResearch.4.033160\">10.1103/PhysRevResearch.4.033160</a>.","chicago":"Schade, Robert, Carsten Bauer, Konstantin Tamoev, Lukas Mazur, Christian Plessl, and Thomas Kühne. “Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers.” <i>Phys. Rev. Research</i> 4 (2022): 033160. <a href=\"https://doi.org/10.1103/PhysRevResearch.4.033160\">https://doi.org/10.1103/PhysRevResearch.4.033160</a>.","ieee":"R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, and T. Kühne, “Parallel quantum chemistry on noisy intermediate-scale quantum computers,” <i>Phys. Rev. Research</i>, vol. 4, p. 033160, 2022, doi: <a href=\"https://doi.org/10.1103/PhysRevResearch.4.033160\">10.1103/PhysRevResearch.4.033160</a>."},"page":"033160","intvolume":"         4","publication_status":"published","main_file_link":[{"url":"https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.4.033160","open_access":"1"}],"doi":"10.1103/PhysRevResearch.4.033160","author":[{"id":"75963","full_name":"Schade, Robert","orcid":"0000-0002-6268-539","last_name":"Schade","first_name":"Robert"},{"last_name":"Bauer","id":"90082","full_name":"Bauer, Carsten","first_name":"Carsten"},{"first_name":"Konstantin","last_name":"Tamoev","full_name":"Tamoev, Konstantin","id":"50177"},{"first_name":"Lukas","last_name":"Mazur","orcid":" 0000-0001-6304-7082","full_name":"Mazur, Lukas","id":"90492"},{"id":"16153","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","first_name":"Christian"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"}],"volume":4,"oa":"1","date_updated":"2023-08-02T15:04:22Z","status":"public","type":"journal_article","article_type":"original","user_id":"75963","department":[{"_id":"27"},{"_id":"518"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"33226"},{"citation":{"ieee":"V. Gavini <i>et al.</i>, “Roadmap on Electronic Structure Codes in the Exascale Era,” <i>arXiv:2209.12747</i>. 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.” <i>ArXiv:2209.12747</i>, 2022.","ama":"Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. <i>arXiv:220912747</i>. 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 <i>arXiv:2209.12747</i>.","mla":"Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” <i>ArXiv:2209.12747</i>, 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).","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} }"},"year":"2022","author":[{"full_name":"Gavini, Vikram","last_name":"Gavini","first_name":"Vikram"},{"first_name":"Stefano","last_name":"Baroni","full_name":"Baroni, Stefano"},{"last_name":"Blum","full_name":"Blum, Volker","first_name":"Volker"},{"first_name":"David R.","full_name":"Bowler, David R.","last_name":"Bowler"},{"last_name":"Buccheri","full_name":"Buccheri, Alexander","first_name":"Alexander"},{"last_name":"Chelikowsky","full_name":"Chelikowsky, James R.","first_name":"James R."},{"first_name":"Sambit","full_name":"Das, Sambit","last_name":"Das"},{"last_name":"Dawson","full_name":"Dawson, William","first_name":"William"},{"full_name":"Delugas, Pietro","last_name":"Delugas","first_name":"Pietro"},{"first_name":"Mehmet","last_name":"Dogan","full_name":"Dogan, Mehmet"},{"full_name":"Draxl, Claudia","last_name":"Draxl","first_name":"Claudia"},{"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"},{"last_name":"Giantomassi","full_name":"Giantomassi, Matteo","first_name":"Matteo"},{"full_name":"Gonze, Xavier","last_name":"Gonze","first_name":"Xavier"},{"first_name":"Marco","full_name":"Govoni, Marco","last_name":"Govoni"},{"first_name":"Andris","full_name":"Gulans, Andris","last_name":"Gulans"},{"last_name":"Gygi","full_name":"Gygi, François","first_name":"François"},{"full_name":"Herbert, John M.","last_name":"Herbert","first_name":"John M."},{"first_name":"Sebastian","last_name":"Kokott","full_name":"Kokott, Sebastian"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"first_name":"Kai-Hsin","last_name":"Liou","full_name":"Liou, Kai-Hsin"},{"last_name":"Miyazaki","full_name":"Miyazaki, Tsuyoshi","first_name":"Tsuyoshi"},{"first_name":"Phani","last_name":"Motamarri","full_name":"Motamarri, Phani"},{"last_name":"Nakata","full_name":"Nakata, Ayako","first_name":"Ayako"},{"first_name":"John E.","last_name":"Pask","full_name":"Pask, John E."},{"id":"16153","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","first_name":"Christian"},{"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","last_name":"Rossi","full_name":"Rossi, Mariana"},{"first_name":"Robert","last_name":"Schade","orcid":"0000-0002-6268-539","full_name":"Schade, Robert","id":"75963"},{"full_name":"Scheffler, Matthias","last_name":"Scheffler","first_name":"Matthias"},{"last_name":"Schütt","full_name":"Schütt, Ole","first_name":"Ole"},{"last_name":"Suryanarayana","full_name":"Suryanarayana, Phanish","first_name":"Phanish"},{"last_name":"Torrent","full_name":"Torrent, Marc","first_name":"Marc"},{"full_name":"Truflandier, Lionel","last_name":"Truflandier","first_name":"Lionel"},{"full_name":"Windus, Theresa L.","last_name":"Windus","first_name":"Theresa L."},{"full_name":"Xu, Qimen","last_name":"Xu","first_name":"Qimen"},{"full_name":"Yu, Victor W. -Z.","last_name":"Yu","first_name":"Victor W. -Z."},{"last_name":"Perez","full_name":"Perez, Danny","first_name":"Danny"}],"date_created":"2023-08-02T14:59:18Z","date_updated":"2023-08-02T15:00:47Z","title":"Roadmap on Electronic Structure Codes in the Exascale Era","type":"preprint","publication":"arXiv:2209.12747","status":"public","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."}],"user_id":"75963","department":[{"_id":"27"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"external_id":{"arxiv":["2209.12747"]},"_id":"46275","language":[{"iso":"eng"}]}]