[{"type":"preprint","publication":"arXiv:2209.12747","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"}],"status":"public","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"external_id":{"arxiv":["2209.12747"]},"_id":"33493","user_id":"24135","department":[{"_id":"27"},{"_id":"518"}],"language":[{"iso":"eng"}],"year":"2022","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.” ArXiv:2209.12747, 2022.","ieee":"V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale Era,” arXiv:2209.12747. 2022.","ama":"Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. arXiv:220912747. Published online 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} }","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).","mla":"Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” ArXiv:2209.12747, 2022.","apa":"Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F., … Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era. In arXiv:2209.12747."},"date_updated":"2023-07-28T08:03:41Z","author":[{"first_name":"Vikram","last_name":"Gavini","full_name":"Gavini, Vikram"},{"first_name":"Stefano","full_name":"Baroni, Stefano","last_name":"Baroni"},{"full_name":"Blum, Volker","last_name":"Blum","first_name":"Volker"},{"last_name":"Bowler","full_name":"Bowler, David R.","first_name":"David R."},{"full_name":"Buccheri, Alexander","last_name":"Buccheri","first_name":"Alexander"},{"first_name":"James R.","full_name":"Chelikowsky, James R.","last_name":"Chelikowsky"},{"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"},{"last_name":"Draxl","full_name":"Draxl, Claudia","first_name":"Claudia"},{"last_name":"Galli","full_name":"Galli, Giulia","first_name":"Giulia"},{"first_name":"Luigi","full_name":"Genovese, Luigi","last_name":"Genovese"},{"full_name":"Giannozzi, Paolo","last_name":"Giannozzi","first_name":"Paolo"},{"last_name":"Giantomassi","full_name":"Giantomassi, Matteo","first_name":"Matteo"},{"last_name":"Gonze","full_name":"Gonze, Xavier","first_name":"Xavier"},{"last_name":"Govoni","full_name":"Govoni, Marco","first_name":"Marco"},{"last_name":"Gulans","full_name":"Gulans, Andris","first_name":"Andris"},{"first_name":"François","full_name":"Gygi, François","last_name":"Gygi"},{"first_name":"John M.","last_name":"Herbert","full_name":"Herbert, John M."},{"first_name":"Sebastian","last_name":"Kokott","full_name":"Kokott, Sebastian"},{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"},{"full_name":"Liou, Kai-Hsin","last_name":"Liou","first_name":"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"},{"last_name":"Pask","full_name":"Pask, John E.","first_name":"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.","full_name":"Richard, Ryan M.","last_name":"Richard"},{"full_name":"Rossi, Mariana","last_name":"Rossi","first_name":"Mariana"},{"first_name":"Robert","full_name":"Schade, Robert","id":"75963","last_name":"Schade","orcid":"0000-0002-6268-539"},{"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"},{"first_name":"Lionel","full_name":"Truflandier, Lionel","last_name":"Truflandier"},{"first_name":"Theresa L.","full_name":"Windus, Theresa L.","last_name":"Windus"},{"first_name":"Qimen","full_name":"Xu, Qimen","last_name":"Xu"},{"first_name":"Victor W. -Z.","last_name":"Yu","full_name":"Yu, Victor W. -Z."},{"first_name":"Danny","last_name":"Perez","full_name":"Perez, Danny"}],"date_created":"2022-09-28T05:25:10Z","title":"Roadmap on Electronic Structure Codes in the Exascale Era"},{"language":[{"iso":"eng"}],"_id":"46193","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"27"},{"_id":"518"}],"user_id":"3145","status":"public","publication":"International Conference on High Performance Computing in Asia-Pacific Region","type":"conference","title":"A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges","doi":"10.1145/3492805.3492808","main_file_link":[{"open_access":"1","url":"https://dl.acm.org/doi/pdf/10.1145/3492805.3492808"}],"publisher":"ACM","oa":"1","date_updated":"2023-07-28T11:53:15Z","author":[{"first_name":"Martin","full_name":"Karp, Martin","last_name":"Karp"},{"first_name":"Artur","full_name":"Podobas, Artur","last_name":"Podobas"},{"first_name":"Tobias","full_name":"Kenter, Tobias","id":"3145","last_name":"Kenter"},{"last_name":"Jansson","full_name":"Jansson, Niclas","first_name":"Niclas"},{"full_name":"Plessl, Christian","id":"16153","last_name":"Plessl","orcid":"0000-0001-5728-9982","first_name":"Christian"},{"full_name":"Schlatter, Philipp","last_name":"Schlatter","first_name":"Philipp"},{"first_name":"Stefano","last_name":"Markidis","full_name":"Markidis, Stefano"}],"date_created":"2023-07-28T11:51:55Z","year":"2022","citation":{"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={10.1145/3492805.3492808}, booktitle={International Conference on High Performance Computing in Asia-Pacific Region}, publisher={ACM}, author={Karp, Martin and Podobas, Artur and Kenter, Tobias and Jansson, Niclas and Plessl, Christian and Schlatter, Philipp and Markidis, Stefano}, year={2022} }","mla":"Karp, Martin, et al. “A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges.” International Conference on High Performance Computing in Asia-Pacific Region, ACM, 2022, doi:10.1145/3492805.3492808.","apa":"Karp, M., Podobas, A., Kenter, T., Jansson, N., Plessl, C., Schlatter, P., & Markidis, S. (2022). A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges. International Conference on High Performance Computing in Asia-Pacific Region. https://doi.org/10.1145/3492805.3492808","chicago":"Karp, Martin, Artur Podobas, Tobias Kenter, Niclas Jansson, Christian Plessl, Philipp Schlatter, and Stefano Markidis. “A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges.” In International Conference on High Performance Computing in Asia-Pacific Region. ACM, 2022. https://doi.org/10.1145/3492805.3492808.","ieee":"M. Karp et al., “A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges,” 2022, doi: 10.1145/3492805.3492808.","ama":"Karp M, Podobas A, Kenter T, et al. A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges. In: International Conference on High Performance Computing in Asia-Pacific Region. ACM; 2022. doi:10.1145/3492805.3492808"},"quality_controlled":"1","publication_status":"published"},{"doi":"10.30965/9783657793785_004","title":"Hermeneutik zwischen Logik und Ethik","date_created":"2023-07-28T14:29:09Z","author":[{"full_name":"Ficara, Elena","last_name":"Ficara","first_name":"Elena"}],"publisher":"Brill | Schöningh","date_updated":"2023-07-28T14:42:01Z","citation":{"ama":"Ficara E. Hermeneutik zwischen Logik und Ethik. In: Ethik in Der Hermeneutik – Hermeneutik in Der Ethik. Brill | Schöningh; 2022. doi:10.30965/9783657793785_004","ieee":"E. Ficara, “Hermeneutik zwischen Logik und Ethik,” in Ethik in der Hermeneutik – Hermeneutik in der Ethik, Brill | Schöningh, 2022.","chicago":"Ficara, Elena. “Hermeneutik Zwischen Logik Und Ethik.” In Ethik in Der Hermeneutik – Hermeneutik in Der Ethik. Brill | Schöningh, 2022. https://doi.org/10.30965/9783657793785_004.","short":"E. Ficara, in: Ethik in Der Hermeneutik – Hermeneutik in Der Ethik, Brill | Schöningh, 2022.","bibtex":"@inbook{Ficara_2022, title={Hermeneutik zwischen Logik und Ethik}, DOI={10.30965/9783657793785_004}, booktitle={Ethik in der Hermeneutik – Hermeneutik in der Ethik}, publisher={Brill | Schöningh}, author={Ficara, Elena}, year={2022} }","mla":"Ficara, Elena. “Hermeneutik Zwischen Logik Und Ethik.” Ethik in Der Hermeneutik – Hermeneutik in Der Ethik, Brill | Schöningh, 2022, doi:10.30965/9783657793785_004.","apa":"Ficara, E. (2022). Hermeneutik zwischen Logik und Ethik. In Ethik in der Hermeneutik – Hermeneutik in der Ethik. Brill | Schöningh. https://doi.org/10.30965/9783657793785_004"},"year":"2022","publication_identifier":{"isbn":["9783657793785","9783506793782"]},"publication_status":"published","user_id":"35768","_id":"46200","status":"public","publication":"Ethik in der Hermeneutik – Hermeneutik in der Ethik","type":"book_chapter"},{"status":"public","abstract":[{"lang":"eng","text":" The Eringen’s nonlocal elastica equation does not possess a Lagrangian formulation. In this article, we find a variational integrating factor which enables us to provide a Lagrangian and Hamiltonian structure associated to this equation. Explicit expressions of the solutions in terms of elliptic integrals of the first kind are then deduced. We then derive discrete version of the Eringen’s nonlocal elastica preserving the Lagrangian and Hamiltonian structure and compare it with Challamel’s and co-worker definition of a discrete Eringen’s nonlocal elastica. "}],"type":"journal_article","publication":"Mathematics and Mechanics of Solids","language":[{"iso":"eng"}],"article_number":"108128652211080","keyword":["Mechanics of Materials","General Materials Science","General Mathematics"],"user_id":"98857","_id":"39400","citation":{"mla":"Cresson, Jacky, and Khaled Hariz Belgacem. “About the Structure of the Discrete and Continuous Eringen’s Nonlocal Elastica.” Mathematics and Mechanics of Solids, 108128652211080, SAGE Publications, 2022, doi:10.1177/10812865221108094.","short":"J. Cresson, K. Hariz Belgacem, Mathematics and Mechanics of Solids (2022).","bibtex":"@article{Cresson_Hariz Belgacem_2022, title={About the structure of the discrete and continuous Eringen’s nonlocal elastica}, DOI={10.1177/10812865221108094}, number={108128652211080}, journal={Mathematics and Mechanics of Solids}, publisher={SAGE Publications}, author={Cresson, Jacky and Hariz Belgacem, Khaled}, year={2022} }","apa":"Cresson, J., & Hariz Belgacem, K. (2022). About the structure of the discrete and continuous Eringen’s nonlocal elastica. Mathematics and Mechanics of Solids, Article 108128652211080. https://doi.org/10.1177/10812865221108094","ama":"Cresson J, Hariz Belgacem K. About the structure of the discrete and continuous Eringen’s nonlocal elastica. Mathematics and Mechanics of Solids. Published online 2022. doi:10.1177/10812865221108094","chicago":"Cresson, Jacky, and Khaled Hariz Belgacem. “About the Structure of the Discrete and Continuous Eringen’s Nonlocal Elastica.” Mathematics and Mechanics of Solids, 2022. https://doi.org/10.1177/10812865221108094.","ieee":"J. Cresson and K. Hariz Belgacem, “About the structure of the discrete and continuous Eringen’s nonlocal elastica,” Mathematics and Mechanics of Solids, Art. no. 108128652211080, 2022, doi: 10.1177/10812865221108094."},"year":"2022","publication_status":"published","publication_identifier":{"issn":["1081-2865","1741-3028"]},"doi":"10.1177/10812865221108094","title":"About the structure of the discrete and continuous Eringen’s nonlocal elastica","author":[{"first_name":"Jacky","full_name":"Cresson, Jacky","last_name":"Cresson"},{"first_name":"Khaled","last_name":"Hariz Belgacem","id":"98857","full_name":"Hariz Belgacem, Khaled"}],"date_created":"2023-01-24T10:18:34Z","date_updated":"2023-08-01T11:52:17Z","publisher":"SAGE Publications"},{"year":"2022","citation":{"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} }","mla":"Kühne, Thomas, et al. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022.","apa":"Kühne, T., Plessl, C., Schade, R., & Schütt, O. (2022). CP2K on the road to exascale. In arXiv:2205.14741.","ieee":"T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,” arXiv:2205.14741. 2022.","chicago":"Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022.","ama":"Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741. Published online 2022."},"title":"CP2K on the road to exascale","main_file_link":[{"url":"https://arxiv.org/abs/2205.14741"}],"date_updated":"2023-08-02T14:55:35Z","date_created":"2022-07-22T08:14:08Z","author":[{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"id":"16153","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","first_name":"Christian"},{"first_name":"Robert","id":"75963","full_name":"Schade, Robert","last_name":"Schade","orcid":"0000-0002-6268-539"},{"first_name":"Ole","last_name":"Schütt","full_name":"Schütt, Ole"}],"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."}],"status":"public","publication":"arXiv:2205.14741","type":"preprint","language":[{"iso":"eng"}],"external_id":{"arxiv":["2205.14741"]},"_id":"32404","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"user_id":"75963"},{"publication":"Phys. Rev. Research","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."}],"language":[{"iso":"eng"}],"quality_controlled":"1","year":"2022","publisher":"American Physical Society","date_created":"2022-08-29T14:07:01Z","title":"Parallel quantum chemistry on noisy intermediate-scale quantum computers","type":"journal_article","status":"public","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"33226","user_id":"75963","department":[{"_id":"27"},{"_id":"518"}],"article_type":"original","publication_status":"published","citation":{"short":"R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev. Research 4 (2022) 033160.","bibtex":"@article{Schade_Bauer_Tamoev_Mazur_Plessl_Kühne_2022, title={Parallel quantum chemistry on noisy intermediate-scale quantum computers}, volume={4}, DOI={10.1103/PhysRevResearch.4.033160}, journal={Phys. Rev. Research}, publisher={American Physical Society}, author={Schade, Robert and Bauer, Carsten and Tamoev, Konstantin and Mazur, Lukas and Plessl, Christian and Kühne, Thomas}, year={2022}, pages={033160} }","mla":"Schade, Robert, et al. “Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers.” Phys. Rev. Research, vol. 4, American Physical Society, 2022, p. 033160, doi:10.1103/PhysRevResearch.4.033160.","ama":"Schade R, Bauer C, Tamoev K, Mazur L, Plessl C, Kühne T. Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys Rev Research. 2022;4:033160. doi:10.1103/PhysRevResearch.4.033160","apa":"Schade, R., Bauer, C., Tamoev, K., Mazur, L., Plessl, C., & Kühne, T. (2022). Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys. Rev. Research, 4, 033160. https://doi.org/10.1103/PhysRevResearch.4.033160","ieee":"R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, and T. Kühne, “Parallel quantum chemistry on noisy intermediate-scale quantum computers,” Phys. Rev. Research, vol. 4, p. 033160, 2022, doi: 10.1103/PhysRevResearch.4.033160.","chicago":"Schade, Robert, Carsten Bauer, Konstantin Tamoev, Lukas Mazur, Christian Plessl, and Thomas Kühne. “Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers.” Phys. Rev. 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R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F., … Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era. In arXiv:2209.12747.","bibtex":"@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747}, author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson, William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }","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).","mla":"Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” ArXiv:2209.12747, 2022.","ama":"Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in the Exascale Era. arXiv:220912747. Published online 2022.","chicago":"Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure Codes in the Exascale Era.” ArXiv:2209.12747, 2022.","ieee":"V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale Era,” arXiv:2209.12747. 2022."},"year":"2022","user_id":"75963","department":[{"_id":"27"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"46275","external_id":{"arxiv":["2209.12747"]},"language":[{"iso":"eng"}],"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."}]},{"_id":"33684","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"613"},{"_id":"27"},{"_id":"518"}],"user_id":"75963","article_number":"102920","type":"journal_article","status":"public","date_updated":"2023-08-02T15:03:55Z","oa":"1","volume":111,"author":[{"orcid":"0000-0002-6268-539","last_name":"Schade","full_name":"Schade, Robert","id":"75963","first_name":"Robert"},{"first_name":"Tobias","last_name":"Kenter","id":"3145","full_name":"Kenter, Tobias"},{"id":"60250","full_name":"Elgabarty, Hossam","orcid":"0000-0002-4945-1481","last_name":"Elgabarty","first_name":"Hossam"},{"first_name":"Michael","full_name":"Lass, Michael","id":"24135","last_name":"Lass","orcid":"0000-0002-5708-7632"},{"last_name":"Schütt","full_name":"Schütt, Ole","first_name":"Ole"},{"full_name":"Lazzaro, Alfio","last_name":"Lazzaro","first_name":"Alfio"},{"first_name":"Hans","last_name":"Pabst","full_name":"Pabst, Hans"},{"full_name":"Mohr, Stephan","last_name":"Mohr","first_name":"Stephan"},{"first_name":"Jürg","last_name":"Hutter","full_name":"Hutter, Jürg"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"},{"first_name":"Christian","last_name":"Plessl","orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","id":"16153"}],"doi":"10.1016/j.parco.2022.102920","main_file_link":[{"open_access":"1","url":"https://www.sciencedirect.com/science/article/pii/S0167819122000242"}],"publication_identifier":{"issn":["0167-8191"]},"publication_status":"published","intvolume":" 111","citation":{"chicago":"Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing 111 (2022). https://doi.org/10.1016/j.parco.2022.102920.","ieee":"R. 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MedienPädagogik . 2022;49:68-93. doi: https://doi.org/10.21240/mpaed/49/2022.06.23.X"},"year":"2022","department":[{"_id":"462"}],"user_id":"71124","_id":"46293","language":[{"iso":"eng"}],"publication":"MedienPädagogik ","type":"journal_article","status":"public"},{"doi":"10.3934/jgm.2022014","date_updated":"2023-08-10T08:44:55Z","oa":"1","volume":14,"author":[{"first_name":"Robert I","last_name":"McLachlan","full_name":"McLachlan, Robert I"},{"last_name":"Offen","orcid":"https://orcid.org/0000-0002-5940-8057","full_name":"Offen, Christian","id":"85279","first_name":"Christian"}],"page":"447 - 471","intvolume":" 14","citation":{"mla":"McLachlan, Robert I., and Christian Offen. “Backward Error Analysis for Variational Discretisations of Partial Differential Equations.” Journal of Geometric Mechanics, vol. 14, no. 3, AIMS, 2022, pp. 447–71, doi:10.3934/jgm.2022014.","bibtex":"@article{McLachlan_Offen_2022, title={Backward error analysis for variational discretisations of partial differential equations}, volume={14}, DOI={10.3934/jgm.2022014}, number={3}, journal={Journal of Geometric Mechanics}, publisher={AIMS}, author={McLachlan, Robert I and Offen, Christian}, year={2022}, pages={447–471} }","short":"R.I. McLachlan, C. Offen, Journal of Geometric Mechanics 14 (2022) 447–471.","apa":"McLachlan, R. I., & Offen, C. (2022). Backward error analysis for variational discretisations of partial differential equations. Journal of Geometric Mechanics, 14(3), 447–471. https://doi.org/10.3934/jgm.2022014","ama":"McLachlan RI, Offen C. Backward error analysis for variational discretisations of partial differential equations. Journal of Geometric Mechanics. 2022;14(3):447-471. doi:10.3934/jgm.2022014","chicago":"McLachlan, Robert I, and Christian Offen. “Backward Error Analysis for Variational Discretisations of Partial Differential Equations.” Journal of Geometric Mechanics 14, no. 3 (2022): 447–71. https://doi.org/10.3934/jgm.2022014.","ieee":"R. I. McLachlan and C. Offen, “Backward error analysis for variational discretisations of partial differential equations,” Journal of Geometric Mechanics, vol. 14, no. 3, pp. 447–471, 2022, doi: 10.3934/jgm.2022014."},"has_accepted_license":"1","publication_status":"published","related_material":{"link":[{"relation":"software","url":"https://github.com/Christian-Offen/multisymplectic"}]},"article_type":"original","file_date_updated":"2022-06-13T09:11:38Z","_id":"19941","department":[{"_id":"636"}],"user_id":"85279","status":"public","type":"journal_article","title":"Backward error analysis for variational discretisations of partial differential equations","publisher":"AIMS","date_created":"2020-10-06T16:33:19Z","year":"2022","issue":"3","ddc":["510"],"language":[{"iso":"eng"}],"external_id":{"arxiv":["2006.14172"]},"abstract":[{"text":"In backward error analysis, an approximate solution to an equation is compared to the exact solution to a nearby ‘modified’ equation. In numerical ordinary differential equations, the two agree up to any power of the step size. If the differential equation has a geometric property then the modified equation may share it. In this way, known properties of differential equations can be applied to the approximation. But for partial differential equations, the known modified equations are of higher order, limiting applicability of the theory. Therefore, we study symmetric solutions of discretized\r\npartial differential equations that arise from a discrete variational principle. These symmetric solutions obey infinite-dimensional functional equations. We show that these equations admit second-order modified equations which are Hamiltonian and also possess first-order Lagrangians in modified coordinates. The modified equation and its associated structures are computed explicitly for the case of rotating travelling waves in the nonlinear wave equation.","lang":"eng"}],"file":[{"date_updated":"2022-06-13T09:11:38Z","date_created":"2022-06-13T09:11:38Z","creator":"coffen","file_size":1507248,"description":"In backward error analysis, an approximate solution to an equa-\ntion is compared to the exact solution to a nearby ‘modified’ equation. In\nnumerical ordinary differential equations, the two agree up to any power of\nthe step size. If the differential equation has a geometric property then the\nmodified equation may share it. In this way, known properties of differential\nequations can be applied to the approximation. But for partial differential\nequations, the known modified equations are of higher order, limiting appli-\ncability of the theory. Therefore, we study symmetric solutions of discretized\npartial differential equations that arise from a discrete variational principle.\nThese symmetric solutions obey infinite-dimensional functional equations. We\nshow that these equations admit second-order modified equations which are\nHamiltonian and also possess first-order Lagrangians in modified coordinates.\nThe modified equation and its associated structures are computed explicitly\nfor the case of rotating travelling waves in the nonlinear wave equation.","title":"Backward error analysis for variational discretisations of PDEs","file_name":"2_BlendedBEASymmPDE.pdf","access_level":"open_access","file_id":"31859","content_type":"application/pdf","relation":"main_file"}],"publication":"Journal of Geometric Mechanics"},{"file_date_updated":"2021-12-13T14:56:15Z","article_type":"original","department":[{"_id":"636"}],"user_id":"85279","_id":"23382","status":"public","type":"journal_article","doi":"10.1063/5.0065913","main_file_link":[{"open_access":"1","url":"https://aip.scitation.org/doi/abs/10.1063/5.0065913"}],"volume":"32(1)","author":[{"id":"85279","full_name":"Offen, Christian","last_name":"Offen","orcid":"0000-0002-5940-8057","first_name":"Christian"},{"id":"16494","full_name":"Ober-Blöbaum, Sina","last_name":"Ober-Blöbaum","first_name":"Sina"}],"oa":"1","date_updated":"2023-08-10T08:48:14Z","citation":{"short":"C. Offen, S. Ober-Blöbaum, Chaos: An Interdisciplinary Journal of Nonlinear Science 32(1) (2022).","bibtex":"@article{Offen_Ober-Blöbaum_2022, title={Symplectic integration of learned Hamiltonian systems}, volume={32(1)}, DOI={10.1063/5.0065913}, journal={Chaos: An Interdisciplinary Journal of Nonlinear Science}, publisher={AIP}, author={Offen, Christian and Ober-Blöbaum, Sina}, year={2022} }","mla":"Offen, Christian, and Sina Ober-Blöbaum. “Symplectic Integration of Learned Hamiltonian Systems.” Chaos: An Interdisciplinary Journal of Nonlinear Science, vol. 32(1), AIP, 2022, doi:10.1063/5.0065913.","apa":"Offen, C., & Ober-Blöbaum, S. (2022). Symplectic integration of learned Hamiltonian systems. Chaos: An Interdisciplinary Journal of Nonlinear Science, 32(1). https://doi.org/10.1063/5.0065913","chicago":"Offen, Christian, and Sina Ober-Blöbaum. “Symplectic Integration of Learned Hamiltonian Systems.” Chaos: An Interdisciplinary Journal of Nonlinear Science 32(1) (2022). https://doi.org/10.1063/5.0065913.","ieee":"C. Offen and S. Ober-Blöbaum, “Symplectic integration of learned Hamiltonian systems,” Chaos: An Interdisciplinary Journal of Nonlinear Science, vol. 32(1), 2022, doi: 10.1063/5.0065913.","ama":"Offen C, Ober-Blöbaum S. Symplectic integration of learned Hamiltonian systems. Chaos: An Interdisciplinary Journal of Nonlinear Science. 2022;32(1). doi:10.1063/5.0065913"},"related_material":{"link":[{"url":"https://github.com/Christian-Offen/symplectic-shadow-integration","description":"GitHub","relation":"software"}]},"has_accepted_license":"1","publication_status":"published","language":[{"iso":"eng"}],"ddc":["510"],"external_id":{"arxiv":["2108.02492"]},"file":[{"content_type":"application/pdf","relation":"main_file","date_updated":"2021-12-13T14:56:15Z","creator":"coffen","date_created":"2021-12-13T14:56:15Z","file_size":2285059,"file_id":"28734","file_name":"SymplecticShadowIntegration_AIP.pdf","access_level":"open_access"}],"abstract":[{"text":"Hamiltonian systems are differential equations which describe systems in classical mechanics, plasma physics, and sampling problems. They exhibit many structural properties, such as a lack of attractors and the presence of conservation laws. To predict Hamiltonian dynamics based on discrete trajectory observations, incorporation of prior knowledge about Hamiltonian structure greatly improves predictions. This is typically done by learning the system's Hamiltonian and then integrating the Hamiltonian vector field with a symplectic integrator. For this, however, Hamiltonian data needs to be approximated based on the trajectory observations. Moreover, the numerical integrator introduces an additional discretisation error. In this paper, we show that an inverse modified Hamiltonian structure adapted to the geometric integrator can be learned directly from observations. A separate approximation step for the Hamiltonian data avoided. The inverse modified data compensates for the discretisation error such that the discretisation error is eliminated. The technique is developed for Gaussian Processes.","lang":"eng"}],"publication":"Chaos: An Interdisciplinary Journal of Nonlinear Science","title":"Symplectic integration of learned Hamiltonian systems","date_created":"2021-08-11T08:24:02Z","publisher":"AIP","year":"2022","quality_controlled":"1"},{"publication_status":"published","citation":{"ieee":"Merle Hummrich and L. Dehmel, “Bildungspolitische und einzelschulische Entwürfe von Bildung in Differenzverhältnissen. Mediatisierungstheoretische Analysen im Kontext qualitativ vergleichender Forschung,” in Schulkulturen in Migrationsgesellschaften. Studien zu Differenzverhältnissen im deutsch-amerikanischen Vergleich, M. Hummrich, Dorothee Schwendowius, and S. Terstegen, Eds. Wiesbaden: Springer VS, 2022, pp. 69–123.","chicago":"Hummrich, Merle, and Lukas Dehmel. “Bildungspolitische und einzelschulische Entwürfe von Bildung in Differenzverhältnissen. Mediatisierungstheoretische Analysen im Kontext qualitativ vergleichender Forschung.” In Schulkulturen in Migrationsgesellschaften. Studien zu Differenzverhältnissen im deutsch-amerikanischen Vergleich, edited by Merle Hummrich, Dorothee Schwendowius, and Saskia Terstegen, 69–123. Wiesbaden: Springer VS, 2022. https://doi.org/10.1007/978-3-658-30604-5_3 .","ama":"Hummrich Merle, Dehmel L. Bildungspolitische und einzelschulische Entwürfe von Bildung in Differenzverhältnissen. Mediatisierungstheoretische Analysen im Kontext qualitativ vergleichender Forschung. In: Hummrich M, Schwendowius Dorothee, Terstegen S, eds. Schulkulturen in Migrationsgesellschaften. Studien zu Differenzverhältnissen im deutsch-amerikanischen Vergleich. Springer VS; 2022:69-123. doi:https://doi.org/10.1007/978-3-658-30604-5_3 ","short":"Merle Hummrich, L. Dehmel, in: M. Hummrich, Dorothee Schwendowius, S. Terstegen (Eds.), Schulkulturen in Migrationsgesellschaften. Studien zu Differenzverhältnissen im deutsch-amerikanischen Vergleich, Springer VS, Wiesbaden, 2022, pp. 69–123.","mla":"Hummrich, Merle, and Lukas Dehmel. “Bildungspolitische und einzelschulische Entwürfe von Bildung in Differenzverhältnissen. Mediatisierungstheoretische Analysen im Kontext qualitativ vergleichender Forschung.” Schulkulturen in Migrationsgesellschaften. Studien zu Differenzverhältnissen im deutsch-amerikanischen Vergleich, edited by Merle Hummrich et al., Springer VS, 2022, pp. 69–123, doi:https://doi.org/10.1007/978-3-658-30604-5_3 .","bibtex":"@inbook{Hummrich_Dehmel_2022, place={Wiesbaden}, title={Bildungspolitische und einzelschulische Entwürfe von Bildung in Differenzverhältnissen. Mediatisierungstheoretische Analysen im Kontext qualitativ vergleichender Forschung}, DOI={https://doi.org/10.1007/978-3-658-30604-5_3 }, booktitle={Schulkulturen in Migrationsgesellschaften. Studien zu Differenzverhältnissen im deutsch-amerikanischen Vergleich}, publisher={Springer VS}, author={Hummrich, Merle and Dehmel, Lukas}, editor={Hummrich, Merle and Schwendowius, Dorothee and Terstegen, Saskia }, year={2022}, pages={69–123} }","apa":"Hummrich, Merle, & Dehmel, L. (2022). Bildungspolitische und einzelschulische Entwürfe von Bildung in Differenzverhältnissen. Mediatisierungstheoretische Analysen im Kontext qualitativ vergleichender Forschung. In M. Hummrich, Dorothee Schwendowius, & S. Terstegen (Eds.), Schulkulturen in Migrationsgesellschaften. Studien zu Differenzverhältnissen im deutsch-amerikanischen Vergleich (pp. 69–123). Springer VS. https://doi.org/10.1007/978-3-658-30604-5_3 "},"page":"69-123","place":"Wiesbaden","year":"2022","author":[{"first_name":" Merle","full_name":"Hummrich, Merle","last_name":"Hummrich"},{"first_name":"Lukas","last_name":"Dehmel","id":"72044","full_name":"Dehmel, Lukas"}],"date_created":"2023-03-28T20:41:40Z","publisher":"Springer VS","date_updated":"2023-08-10T09:27:49Z","doi":"https://doi.org/10.1007/978-3-658-30604-5_3 ","title":"Bildungspolitische und einzelschulische Entwürfe von Bildung in Differenzverhältnissen. Mediatisierungstheoretische Analysen im Kontext qualitativ vergleichender Forschung","type":"book_chapter","publication":"Schulkulturen in Migrationsgesellschaften. Studien zu Differenzverhältnissen im deutsch-amerikanischen Vergleich","status":"public","editor":[{"last_name":"Hummrich","full_name":"Hummrich, Merle","first_name":"Merle"},{"first_name":" Dorothee","last_name":"Schwendowius","full_name":"Schwendowius, Dorothee"},{"full_name":"Terstegen, Saskia ","last_name":"Terstegen","first_name":"Saskia "}],"user_id":"14931","department":[{"_id":"11"},{"_id":"137"}],"_id":"43138","language":[{"iso":"ger"}]},{"date_created":"2023-08-14T08:13:24Z","author":[{"first_name":"Bingyi","full_name":"Liu, Bingyi","last_name":"Liu"},{"first_name":"Lingling","last_name":"Huang","full_name":"Huang, Lingling"},{"id":"30525","full_name":"Zentgraf, Thomas","last_name":"Zentgraf","orcid":"0000-0002-8662-1101","first_name":"Thomas"}],"date_updated":"2023-08-14T08:18:20Z","publisher":"Optica Publishing Group","doi":"10.1364/cleo_qels.2022.fth1a.7","conference":{"name":"CLEO: QELS_Fundamental Science 2022","start_date":"2022-05-15","end_date":"2022-05-20","location":"San Jose, USA"},"title":"Efficient Third-harmonic Generation Control with Ultrathin Dielectric Geometric-phase Metasurface","publication_status":"published","citation":{"apa":"Liu, B., Huang, L., & Zentgraf, T. (2022). Efficient Third-harmonic Generation Control with Ultrathin Dielectric Geometric-phase Metasurface. Conference on Lasers and Electro-Optics, Article FTh1A.7. CLEO: QELS_Fundamental Science 2022, San Jose, USA. https://doi.org/10.1364/cleo_qels.2022.fth1a.7","bibtex":"@inproceedings{Liu_Huang_Zentgraf_2022, series={Technical Digest Series}, title={Efficient Third-harmonic Generation Control with Ultrathin Dielectric Geometric-phase Metasurface}, DOI={10.1364/cleo_qels.2022.fth1a.7}, number={FTh1A.7}, booktitle={Conference on Lasers and Electro-Optics}, publisher={Optica Publishing Group}, author={Liu, Bingyi and Huang, Lingling and Zentgraf, Thomas}, year={2022}, collection={Technical Digest Series} }","short":"B. Liu, L. Huang, T. Zentgraf, in: Conference on Lasers and Electro-Optics, Optica Publishing Group, 2022.","mla":"Liu, Bingyi, et al. “Efficient Third-Harmonic Generation Control with Ultrathin Dielectric Geometric-Phase Metasurface.” Conference on Lasers and Electro-Optics, FTh1A.7, Optica Publishing Group, 2022, doi:10.1364/cleo_qels.2022.fth1a.7.","ieee":"B. Liu, L. Huang, and T. Zentgraf, “Efficient Third-harmonic Generation Control with Ultrathin Dielectric Geometric-phase Metasurface,” presented at the CLEO: QELS_Fundamental Science 2022, San Jose, USA, 2022, doi: 10.1364/cleo_qels.2022.fth1a.7.","chicago":"Liu, Bingyi, Lingling Huang, and Thomas Zentgraf. “Efficient Third-Harmonic Generation Control with Ultrathin Dielectric Geometric-Phase Metasurface.” In Conference on Lasers and Electro-Optics. Technical Digest Series. Optica Publishing Group, 2022. https://doi.org/10.1364/cleo_qels.2022.fth1a.7.","ama":"Liu B, Huang L, Zentgraf T. Efficient Third-harmonic Generation Control with Ultrathin Dielectric Geometric-phase Metasurface. In: Conference on Lasers and Electro-Optics. Technical Digest Series. Optica Publishing Group; 2022. doi:10.1364/cleo_qels.2022.fth1a.7"},"year":"2022","series_title":"Technical Digest Series","user_id":"30525","department":[{"_id":"15"},{"_id":"230"},{"_id":"289"},{"_id":"623"}],"project":[{"name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53","grant_number":"231447078"},{"name":"TRR 142 - B09: TRR 142 - Effiziente Erzeugung mit maßgeschneiderter optischer Phaselage der zweiten Harmonischen mittels Quasi-gebundener Zustände in GaAs Metaoberflächen (B09*)","_id":"170","grant_number":"231447078"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"}],"_id":"46484","language":[{"iso":"eng"}],"article_number":"FTh1A.7","type":"conference","publication":"Conference on Lasers and Electro-Optics","status":"public","abstract":[{"text":"Efficient third-harmonic generation control is theoretically studied. Dielectric nanostructures placed on the metallic substrate could offer effective geometric-phase modulation on third-harmonic signals by selecting proper structure rotational symmetry.","lang":"eng"}]},{"status":"public","type":"journal_article","publication":"Surface and Coatings Technology","language":[{"iso":"eng"}],"article_number":"128927","keyword":["Materials Chemistry","Surfaces","Coatings and Films","Surfaces and Interfaces","Condensed Matter Physics","General Chemistry"],"user_id":"54556","department":[{"_id":"302"}],"_id":"46479","citation":{"ama":"Bobzin K, Kalscheuer C, Grundmeier G, Kollmann S, Carlet M, de los Arcos de Pedro MT. Oxidation stability of chromium aluminum oxynitride hard coatings. Surface and Coatings Technology. 2022;449. doi:10.1016/j.surfcoat.2022.128927","chicago":"Bobzin, K., C. Kalscheuer, Guido Grundmeier, S. Kollmann, M. Carlet, and Maria Teresa de los Arcos de Pedro. “Oxidation Stability of Chromium Aluminum Oxynitride Hard Coatings.” Surface and Coatings Technology 449 (2022). https://doi.org/10.1016/j.surfcoat.2022.128927.","ieee":"K. Bobzin, C. Kalscheuer, G. Grundmeier, S. Kollmann, M. Carlet, and M. T. de los Arcos de Pedro, “Oxidation stability of chromium aluminum oxynitride hard coatings,” Surface and Coatings Technology, vol. 449, Art. no. 128927, 2022, doi: 10.1016/j.surfcoat.2022.128927.","apa":"Bobzin, K., Kalscheuer, C., Grundmeier, G., Kollmann, S., Carlet, M., & de los Arcos de Pedro, M. T. (2022). Oxidation stability of chromium aluminum oxynitride hard coatings. Surface and Coatings Technology, 449, Article 128927. https://doi.org/10.1016/j.surfcoat.2022.128927","mla":"Bobzin, K., et al. “Oxidation Stability of Chromium Aluminum Oxynitride Hard Coatings.” Surface and Coatings Technology, vol. 449, 128927, Elsevier BV, 2022, doi:10.1016/j.surfcoat.2022.128927.","bibtex":"@article{Bobzin_Kalscheuer_Grundmeier_Kollmann_Carlet_de los Arcos de Pedro_2022, title={Oxidation stability of chromium aluminum oxynitride hard coatings}, volume={449}, DOI={10.1016/j.surfcoat.2022.128927}, number={128927}, journal={Surface and Coatings Technology}, publisher={Elsevier BV}, author={Bobzin, K. and Kalscheuer, C. and Grundmeier, Guido and Kollmann, S. and Carlet, M. and de los Arcos de Pedro, Maria Teresa}, year={2022} }","short":"K. Bobzin, C. Kalscheuer, G. Grundmeier, S. Kollmann, M. Carlet, M.T. de los Arcos de Pedro, Surface and Coatings Technology 449 (2022)."},"intvolume":" 449","year":"2022","publication_status":"published","publication_identifier":{"issn":["0257-8972"]},"doi":"10.1016/j.surfcoat.2022.128927","title":"Oxidation stability of chromium aluminum oxynitride hard coatings","author":[{"first_name":"K.","full_name":"Bobzin, K.","last_name":"Bobzin"},{"first_name":"C.","full_name":"Kalscheuer, C.","last_name":"Kalscheuer"},{"first_name":"Guido","last_name":"Grundmeier","full_name":"Grundmeier, Guido","id":"194"},{"full_name":"Kollmann, S.","last_name":"Kollmann","first_name":"S."},{"first_name":"M.","full_name":"Carlet, M.","last_name":"Carlet"},{"id":"54556","full_name":"de los Arcos de Pedro, Maria Teresa","last_name":"de los Arcos de Pedro","first_name":"Maria Teresa"}],"date_created":"2023-08-11T14:08:33Z","volume":449,"date_updated":"2023-08-11T14:13:27Z","publisher":"Elsevier BV"},{"title":"Analogien zur Förderung schülerseitigen Modellierens im Sachunterricht","date_updated":"2023-08-14T18:17:07Z","volume":42,"author":[{"last_name":"Elsner","full_name":"Elsner, Julia","id":"54277","first_name":"Julia"},{"id":"67302","full_name":"Tenberge, Claudia","last_name":"Tenberge","first_name":"Claudia"},{"first_name":"Sabine","last_name":"Fechner","orcid":"0000-0001-5645-5870","full_name":"Fechner, Sabine","id":"54823"}],"date_created":"2022-10-07T11:31:51Z","year":"2022","intvolume":" 42","page":"500-503","citation":{"mla":"Elsner, Julia, et al. “Analogien zur Förderung schülerseitigen Modellierens im Sachunterricht.” Unsicherheit als Element von naturwissenschaftsbezogenen Bildungsprozessen, edited by Sebastian Habig and Helena van Vorst, vol. 42, 2022, pp. 500–03.","bibtex":"@inproceedings{Elsner_Tenberge_Fechner_2022, title={Analogien zur Förderung schülerseitigen Modellierens im Sachunterricht}, volume={42}, booktitle={Unsicherheit als Element von naturwissenschaftsbezogenen Bildungsprozessen}, author={Elsner, Julia and Tenberge, Claudia and Fechner, Sabine}, editor={Habig, Sebastian and van Vorst, Helena}, year={2022}, pages={500–503} }","short":"J. Elsner, C. Tenberge, S. Fechner, in: S. Habig, H. van Vorst (Eds.), Unsicherheit als Element von naturwissenschaftsbezogenen Bildungsprozessen, 2022, pp. 500–503.","apa":"Elsner, J., Tenberge, C., & Fechner, S. (2022). Analogien zur Förderung schülerseitigen Modellierens im Sachunterricht. In S. Habig & H. van Vorst (Eds.), Unsicherheit als Element von naturwissenschaftsbezogenen Bildungsprozessen (Vol. 42, pp. 500–503).","ieee":"J. Elsner, C. Tenberge, and S. Fechner, “Analogien zur Förderung schülerseitigen Modellierens im Sachunterricht,” in Unsicherheit als Element von naturwissenschaftsbezogenen Bildungsprozessen, 2022, vol. 42, pp. 500–503.","chicago":"Elsner, Julia, Claudia Tenberge, and Sabine Fechner. “Analogien zur Förderung schülerseitigen Modellierens im Sachunterricht.” In Unsicherheit als Element von naturwissenschaftsbezogenen Bildungsprozessen, edited by Sebastian Habig and Helena van Vorst, 42:500–503, 2022.","ama":"Elsner J, Tenberge C, Fechner S. Analogien zur Förderung schülerseitigen Modellierens im Sachunterricht. In: Habig S, van Vorst H, eds. Unsicherheit als Element von naturwissenschaftsbezogenen Bildungsprozessen. Vol 42. ; 2022:500-503."},"has_accepted_license":"1","ddc":["370"],"language":[{"iso":"ger"}],"_id":"33559","department":[{"_id":"386"},{"_id":"588"}],"user_id":"54823","editor":[{"first_name":"Sebastian","last_name":"Habig","full_name":"Habig, Sebastian"},{"last_name":"van Vorst","full_name":"van Vorst, Helena","first_name":"Helena"}],"status":"public","publication":"Unsicherheit als Element von naturwissenschaftsbezogenen Bildungsprozessen","type":"conference"},{"_id":"40613","department":[{"_id":"98"}],"user_id":"85820","language":[{"iso":"eng"}],"publication":"Beiträge zum Mathematikunterricht","type":"conference","status":"public","date_updated":"2023-08-15T06:04:03Z","author":[{"last_name":"Dröse","full_name":"Dröse, Jennifer","id":"85820","first_name":"Jennifer"}],"date_created":"2023-01-27T19:00:01Z","title":"Verstehensgrundlagen diagnostizieren - Diagnostisches Denken von drei Professionalisierungsgruppen","year":"2022","citation":{"bibtex":"@inproceedings{Dröse_2022, title={Verstehensgrundlagen diagnostizieren - Diagnostisches Denken von drei Professionalisierungsgruppen}, booktitle={Beiträge zum Mathematikunterricht}, author={Dröse, Jennifer}, year={2022} }","mla":"Dröse, Jennifer. “Verstehensgrundlagen Diagnostizieren - Diagnostisches Denken von Drei Professionalisierungsgruppen.” Beiträge Zum Mathematikunterricht, 2022.","short":"J. Dröse, in: Beiträge Zum Mathematikunterricht, 2022.","apa":"Dröse, J. (2022). Verstehensgrundlagen diagnostizieren - Diagnostisches Denken von drei Professionalisierungsgruppen. Beiträge Zum Mathematikunterricht.","chicago":"Dröse, Jennifer. “Verstehensgrundlagen Diagnostizieren - Diagnostisches Denken von Drei Professionalisierungsgruppen.” In Beiträge Zum Mathematikunterricht, 2022.","ieee":"J. Dröse, “Verstehensgrundlagen diagnostizieren - Diagnostisches Denken von drei Professionalisierungsgruppen,” 2022.","ama":"Dröse J. Verstehensgrundlagen diagnostizieren - Diagnostisches Denken von drei Professionalisierungsgruppen. In: Beiträge Zum Mathematikunterricht. ; 2022."}},{"intvolume":" 67","citation":{"ama":"Niess AM, Widmann M, Gaidai R, et al. COVID-19 in German Competitive Sports: Protocol for a Prospective Multicenter Cohort Study (CoSmo-S). International Journal of Public Health. 2022;67. doi:10.3389/ijph.2022.1604414","ieee":"A. M. Niess et al., “COVID-19 in German Competitive Sports: Protocol for a Prospective Multicenter Cohort Study (CoSmo-S),” International Journal of Public Health, vol. 67, 2022, doi: 10.3389/ijph.2022.1604414.","chicago":"Niess, Andreas Michael, Manuel Widmann, Roman Gaidai, Christian Johannes Gölz, Isabel Schubert, Katty Castillo, Jan Philipp Sachs, et al. “COVID-19 in German Competitive Sports: Protocol for a Prospective Multicenter Cohort Study (CoSmo-S).” International Journal of Public Health 67 (2022). https://doi.org/10.3389/ijph.2022.1604414.","apa":"Niess, A. M., Widmann, M., Gaidai, R., Gölz, C. J., Schubert, I., Castillo, K., Sachs, J. P., Bizjak, D., Vollrath, S., Wimbauer, F., Vogel, A., Keller, K., Burgstahler, C., Quermann, A., Kerling, A., Schneider, G., Zacher, J., Diebold, K., Grummt, M., … Reinsberger, C. (2022). COVID-19 in German Competitive Sports: Protocol for a Prospective Multicenter Cohort Study (CoSmo-S). International Journal of Public Health, 67. https://doi.org/10.3389/ijph.2022.1604414","mla":"Niess, Andreas Michael, et al. “COVID-19 in German Competitive Sports: Protocol for a Prospective Multicenter Cohort Study (CoSmo-S).” International Journal of Public Health, vol. 67, Frontiers Media SA, 2022, doi:10.3389/ijph.2022.1604414.","short":"A.M. Niess, M. Widmann, R. Gaidai, C.J. Gölz, I. Schubert, K. Castillo, J.P. Sachs, D. Bizjak, S. Vollrath, F. Wimbauer, A. Vogel, K. Keller, C. Burgstahler, A. Quermann, A. Kerling, G. Schneider, J. Zacher, K. Diebold, M. Grummt, C. Beckendorf, J. Buitenhuis, F. Egger, A. Venhorst, O. Morath, F. Barsch, K.-P. Mellwig, J. Oesterschlink, J. Wüstenfeld, H.-G. Predel, P. Deibert, B. Friedmann-Bette, F. Mayer, A. Hirschmüller, M. Halle, J.M. Steinacker, B. Wolfarth, T. Meyer, E. Böttinger, M. Flechtner-Mors, W. Bloch, B. Haller, K. Roecker, C. Reinsberger, International Journal of Public Health 67 (2022).","bibtex":"@article{Niess_Widmann_Gaidai_Gölz_Schubert_Castillo_Sachs_Bizjak_Vollrath_Wimbauer_et al._2022, title={COVID-19 in German Competitive Sports: Protocol for a Prospective Multicenter Cohort Study (CoSmo-S)}, volume={67}, DOI={10.3389/ijph.2022.1604414}, journal={International Journal of Public Health}, publisher={Frontiers Media SA}, author={Niess, Andreas Michael and Widmann, Manuel and Gaidai, Roman and Gölz, Christian Johannes and Schubert, Isabel and Castillo, Katty and Sachs, Jan Philipp and Bizjak, Daniel and Vollrath, Shirin and Wimbauer, Fritz and et al.}, year={2022} }"},"year":"2022","publication_identifier":{"issn":["1661-8564"]},"publication_status":"published","doi":"10.3389/ijph.2022.1604414","title":"COVID-19 in German Competitive Sports: Protocol for a Prospective Multicenter Cohort Study (CoSmo-S)","volume":67,"author":[{"first_name":"Andreas Michael","full_name":"Niess, Andreas Michael","last_name":"Niess"},{"first_name":"Manuel","full_name":"Widmann, Manuel","last_name":"Widmann"},{"full_name":"Gaidai, Roman","id":"51214","last_name":"Gaidai","first_name":"Roman"},{"last_name":"Gölz","orcid":"0000-0003-0536-1481","full_name":"Gölz, Christian Johannes","id":"33725","first_name":"Christian Johannes"},{"first_name":"Isabel","last_name":"Schubert","full_name":"Schubert, Isabel"},{"last_name":"Castillo","full_name":"Castillo, Katty","first_name":"Katty"},{"last_name":"Sachs","full_name":"Sachs, Jan Philipp","first_name":"Jan Philipp"},{"first_name":"Daniel","last_name":"Bizjak","full_name":"Bizjak, Daniel"},{"first_name":"Shirin","last_name":"Vollrath","full_name":"Vollrath, Shirin"},{"last_name":"Wimbauer","full_name":"Wimbauer, Fritz","first_name":"Fritz"},{"first_name":"Azin","last_name":"Vogel","full_name":"Vogel, Azin"},{"full_name":"Keller, Karsten","last_name":"Keller","first_name":"Karsten"},{"full_name":"Burgstahler, Christof","last_name":"Burgstahler","first_name":"Christof"},{"first_name":"Anne","last_name":"Quermann","full_name":"Quermann, Anne"},{"full_name":"Kerling, Arno","last_name":"Kerling","first_name":"Arno"},{"first_name":"Gerald","last_name":"Schneider","full_name":"Schneider, Gerald"},{"full_name":"Zacher, Jonas","last_name":"Zacher","first_name":"Jonas"},{"last_name":"Diebold","full_name":"Diebold, Katharina","first_name":"Katharina"},{"full_name":"Grummt, Maximilian","last_name":"Grummt","first_name":"Maximilian"},{"first_name":"Claudia","full_name":"Beckendorf, Claudia","last_name":"Beckendorf"},{"full_name":"Buitenhuis, Johannes","last_name":"Buitenhuis","first_name":"Johannes"},{"last_name":"Egger","full_name":"Egger, Florian","first_name":"Florian"},{"first_name":"Andreas","full_name":"Venhorst, Andreas","last_name":"Venhorst"},{"last_name":"Morath","full_name":"Morath, Oliver","first_name":"Oliver"},{"last_name":"Barsch","full_name":"Barsch, Friedrich","first_name":"Friedrich"},{"last_name":"Mellwig","full_name":"Mellwig, Klaus-Peter","first_name":"Klaus-Peter"},{"first_name":"Julian","full_name":"Oesterschlink, Julian","last_name":"Oesterschlink"},{"full_name":"Wüstenfeld, Jan","last_name":"Wüstenfeld","first_name":"Jan"},{"first_name":"Hans-Georg","last_name":"Predel","full_name":"Predel, Hans-Georg"},{"first_name":"Peter","last_name":"Deibert","full_name":"Deibert, Peter"},{"first_name":"Birgit","full_name":"Friedmann-Bette, Birgit","last_name":"Friedmann-Bette"},{"last_name":"Mayer","full_name":"Mayer, Frank","first_name":"Frank"},{"first_name":"Anja","full_name":"Hirschmüller, Anja","last_name":"Hirschmüller"},{"first_name":"Martin","full_name":"Halle, Martin","last_name":"Halle"},{"full_name":"Steinacker, Jürgen Michael","last_name":"Steinacker","first_name":"Jürgen Michael"},{"full_name":"Wolfarth, Bernd","last_name":"Wolfarth","first_name":"Bernd"},{"full_name":"Meyer, Tim","last_name":"Meyer","first_name":"Tim"},{"full_name":"Böttinger, Erwin","last_name":"Böttinger","first_name":"Erwin"},{"first_name":"Marion","full_name":"Flechtner-Mors, Marion","last_name":"Flechtner-Mors"},{"full_name":"Bloch, Wilhelm","last_name":"Bloch","first_name":"Wilhelm"},{"full_name":"Haller, Bernhard","last_name":"Haller","first_name":"Bernhard"},{"first_name":"Kai","full_name":"Roecker, Kai","last_name":"Roecker"},{"full_name":"Reinsberger, Claus","id":"48978","last_name":"Reinsberger","first_name":"Claus"}],"date_created":"2022-02-25T12:02:37Z","date_updated":"2023-08-15T13:49:50Z","publisher":"Frontiers Media SA","status":"public","abstract":[{"text":"Objective: It is unclear whether and to what extent COVID-19 infection poses health risks and a chronic impairment of performance in athletes. Identification of individual health risk is an important decision-making basis for managing the pandemic risk of infection with SARS-CoV-2 in sports and return to play (RTP).Methods: This study aims 1) to analyze the longitudinal rate of seroprevalence of SARS-CoV-2 in German athletes, 2) to assess health-related consequences in athletes infected with SARS-CoV-2, and 3) to reveal effects of the COVID-19 pandemic in general and of a cleared SARS-CoV-2 infection on exercise performance. CoSmo-S is a prospective observational multicenter study establishing two cohorts: 1) athletes diagnosed positive for COVID-19 (cohort 1) and 2) federal squad athletes who perform their annual sports medical preparticipation screening (cohort 2). Comprehensive diagnostics including physical examination, laboratory blood analyses and blood biobanking, resting and exercise electrocardiogram (ECG), echocardiography, spirometry and exercise testing added by questionnaires are conducted at baseline and follow-up.Results and Conclusion: We expect that the results obtained, will allow us to formulate recommendations regarding RTP on a more evidence-based level.","lang":"eng"}],"publication":"International Journal of Public Health","type":"journal_article","language":[{"iso":"eng"}],"keyword":["Public Health","Environmental and Occupational Health","Health (social science)"],"department":[{"_id":"35"},{"_id":"17"},{"_id":"176"}],"user_id":"51214","_id":"30117"},{"_id":"33888","department":[{"_id":"152"}],"user_id":"67161","language":[{"iso":"eng"}],"publication":"DS 119: Proceedings of the 33rd Symposium Design for X (DFX2022)","type":"conference","status":"public","publisher":"The Design Society","date_updated":"2023-08-15T14:21:26Z","author":[{"full_name":"Menninger, Bastian","last_name":"Menninger","first_name":"Bastian"},{"first_name":"Dominik","full_name":"Wiechel, Dominik","id":"67161","last_name":"Wiechel"},{"full_name":"Rackow, Sascha","last_name":"Rackow","first_name":"Sascha"},{"first_name":"Gregor","last_name":"Höpfner","full_name":"Höpfner, Gregor"},{"first_name":"Christian","full_name":"Oleff, Christian","id":"41188","orcid":"0000-0002-0983-1850","last_name":"Oleff"},{"last_name":"Berroth","full_name":"Berroth, Joerg","first_name":"Joerg"},{"first_name":"Iris","last_name":"Gräßler","orcid":"0000-0001-5765-971X","full_name":"Gräßler, Iris","id":"47565"},{"last_name":"Jacobs","full_name":"Jacobs, Georg","first_name":"Georg"}],"date_created":"2022-10-26T13:12:34Z","title":"Modeling and analysis of functional variance of complex technical systems","doi":"10.35199/dfx2022.15","quality_controlled":"1","publication_status":"published","year":"2022","citation":{"apa":"Menninger, B., Wiechel, D., Rackow, S., Höpfner, G., Oleff, C., Berroth, J., Gräßler, I., & Jacobs, G. (2022). Modeling and analysis of functional variance of complex technical systems. DS 119: Proceedings of the 33rd Symposium Design for X (DFX2022). https://doi.org/10.35199/dfx2022.15","mla":"Menninger, Bastian, et al. “Modeling and Analysis of Functional Variance of Complex Technical Systems.” DS 119: Proceedings of the 33rd Symposium Design for X (DFX2022), The Design Society, 2022, doi:10.35199/dfx2022.15.","short":"B. Menninger, D. Wiechel, S. Rackow, G. Höpfner, C. Oleff, J. Berroth, I. Gräßler, G. Jacobs, in: DS 119: Proceedings of the 33rd Symposium Design for X (DFX2022), The Design Society, 2022.","bibtex":"@inproceedings{Menninger_Wiechel_Rackow_Höpfner_Oleff_Berroth_Gräßler_Jacobs_2022, title={Modeling and analysis of functional variance of complex technical systems}, DOI={10.35199/dfx2022.15}, booktitle={DS 119: Proceedings of the 33rd Symposium Design for X (DFX2022)}, publisher={The Design Society}, author={Menninger, Bastian and Wiechel, Dominik and Rackow, Sascha and Höpfner, Gregor and Oleff, Christian and Berroth, Joerg and Gräßler, Iris and Jacobs, Georg}, year={2022} }","ama":"Menninger B, Wiechel D, Rackow S, et al. Modeling and analysis of functional variance of complex technical systems. In: DS 119: Proceedings of the 33rd Symposium Design for X (DFX2022). The Design Society; 2022. doi:10.35199/dfx2022.15","ieee":"B. Menninger et al., “Modeling and analysis of functional variance of complex technical systems,” 2022, doi: 10.35199/dfx2022.15.","chicago":"Menninger, Bastian, Dominik Wiechel, Sascha Rackow, Gregor Höpfner, Christian Oleff, Joerg Berroth, Iris Gräßler, and Georg Jacobs. “Modeling and Analysis of Functional Variance of Complex Technical Systems.” In DS 119: Proceedings of the 33rd Symposium Design for X (DFX2022). The Design Society, 2022. https://doi.org/10.35199/dfx2022.15."}}]