[{"author":[{"last_name":"Aldahhak","first_name":"Hazem","full_name":"Aldahhak, Hazem","id":"26687"},{"full_name":"Paszkiewicz, M.","last_name":"Paszkiewicz","first_name":"M."},{"first_name":"E.","last_name":"Rauls","full_name":"Rauls, E."},{"full_name":"Allegretti, F.","first_name":"F.","last_name":"Allegretti"},{"last_name":"Tebi","first_name":"S.","full_name":"Tebi, S."},{"first_name":"A. C.","last_name":"Papageorgiou","full_name":"Papageorgiou, A. C."},{"full_name":"Zhang, Y.-Q.","first_name":"Y.-Q.","last_name":"Zhang"},{"full_name":"Zhang, L.","last_name":"Zhang","first_name":"L."},{"first_name":"T.","last_name":"Lin","full_name":"Lin, T."},{"full_name":"Paintner, T.","first_name":"T.","last_name":"Paintner"},{"first_name":"R.","last_name":"Koch","full_name":"Koch, R."},{"id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"last_name":"Barth","first_name":"J. V.","full_name":"Barth, J. V."},{"full_name":"Schöfberger, W.","first_name":"W.","last_name":"Schöfberger"},{"full_name":"Müllegger, S.","first_name":"S.","last_name":"Müllegger"},{"full_name":"Klappenberger, F.","first_name":"F.","last_name":"Klappenberger"},{"id":"171","last_name":"Gerstmann","first_name":"Uwe","full_name":"Gerstmann, Uwe"}],"publication_identifier":{"issn":["0947-6539"]},"year":"2018","title":"Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111)","status":"public","publication_status":"published","date_updated":"2022-01-06T06:50:24Z","language":[{"iso":"eng"}],"_id":"10019","page":"6787-6797","user_id":"16199","doi":"10.1002/chem.201705921","citation":{"ieee":"H. Aldahhak <i>et al.</i>, “Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111),” <i>Chemistry - A European Journal</i>, pp. 6787–6797, 2018.","apa":"Aldahhak, H., Paszkiewicz, M., Rauls, E., Allegretti, F., Tebi, S., Papageorgiou, A. C., … Gerstmann, U. (2018). Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111). <i>Chemistry - A European Journal</i>, 6787–6797. <a href=\"https://doi.org/10.1002/chem.201705921\">https://doi.org/10.1002/chem.201705921</a>","short":"H. Aldahhak, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A.C. Papageorgiou, Y.-Q. Zhang, L. Zhang, T. Lin, T. Paintner, R. Koch, W.G. Schmidt, J.V. Barth, W. Schöfberger, S. Müllegger, F. Klappenberger, U. Gerstmann, Chemistry - A European Journal (2018) 6787–6797.","chicago":"Aldahhak, Hazem, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A. C. Papageorgiou, Y.-Q. Zhang, et al. “Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111).” <i>Chemistry - A European Journal</i>, 2018, 6787–97. <a href=\"https://doi.org/10.1002/chem.201705921\">https://doi.org/10.1002/chem.201705921</a>.","mla":"Aldahhak, Hazem, et al. “Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111).” <i>Chemistry - A European Journal</i>, 2018, pp. 6787–97, doi:<a href=\"https://doi.org/10.1002/chem.201705921\">10.1002/chem.201705921</a>.","bibtex":"@article{Aldahhak_Paszkiewicz_Rauls_Allegretti_Tebi_Papageorgiou_Zhang_Zhang_Lin_Paintner_et al._2018, title={Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111)}, DOI={<a href=\"https://doi.org/10.1002/chem.201705921\">10.1002/chem.201705921</a>}, journal={Chemistry - A European Journal}, author={Aldahhak, Hazem and Paszkiewicz, M. and Rauls, E. and Allegretti, F. and Tebi, S. and Papageorgiou, A. C. and Zhang, Y.-Q. and Zhang, L. and Lin, T. and Paintner, T. and et al.}, year={2018}, pages={6787–6797} }","ama":"Aldahhak H, Paszkiewicz M, Rauls E, et al. Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111). <i>Chemistry - A European Journal</i>. 2018:6787-6797. doi:<a href=\"https://doi.org/10.1002/chem.201705921\">10.1002/chem.201705921</a>"},"publication":"Chemistry - A European Journal","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"date_created":"2019-05-29T07:37:30Z","department":[{"_id":"15"}],"type":"journal_article"},{"date_created":"2021-12-17T09:59:59Z","type":"conference","keyword":["2018 simba dice radon abdullah sherif ngonga slipo sage geiser hobbit group\\_aksw sys:relevantFor:infai sys:relevantFor:bis limes linkinglod sake diesel sys:relevantFor:leds leds"],"publication":"Proceedings of Ontology Matching Workshop 2018","citation":{"bibtex":"@inproceedings{Fathi Ahmed_Sherif_Ngonga Ngomo_2018, title={RADON2: A buffered-Intersection Matrix Computing Approach To Accelerate Link Discovery Over Geo-Spatial RDF Knowledge Bases (OAEI2018 Results)}, booktitle={Proceedings of Ontology Matching Workshop 2018}, author={Fathi Ahmed, Abdullah and Sherif, Mohamed and Ngonga Ngomo, Axel-Cyrille}, year={2018} }","ama":"Fathi Ahmed A, Sherif M, Ngonga Ngomo A-C. RADON2: A buffered-Intersection Matrix Computing Approach To Accelerate Link Discovery Over Geo-Spatial RDF Knowledge Bases (OAEI2018 Results). In: <i>Proceedings of Ontology Matching Workshop 2018</i>. ; 2018.","mla":"Fathi Ahmed, Abdullah, et al. “RADON2: A Buffered-Intersection Matrix Computing Approach To Accelerate Link Discovery Over Geo-Spatial RDF Knowledge Bases (OAEI2018 Results).” <i>Proceedings of Ontology Matching Workshop 2018</i>, 2018.","chicago":"Fathi Ahmed, Abdullah, Mohamed Sherif, and Axel-Cyrille Ngonga Ngomo. “RADON2: A Buffered-Intersection Matrix Computing Approach To Accelerate Link Discovery Over Geo-Spatial RDF Knowledge Bases (OAEI2018 Results).” In <i>Proceedings of Ontology Matching Workshop 2018</i>, 2018.","short":"A. Fathi Ahmed, M. Sherif, A.-C. Ngonga Ngomo, in: Proceedings of Ontology Matching Workshop 2018, 2018.","ieee":"A. Fathi Ahmed, M. Sherif, and A.-C. Ngonga Ngomo, “RADON2: A buffered-Intersection Matrix Computing Approach To Accelerate Link Discovery Over Geo-Spatial RDF Knowledge Bases (OAEI2018 Results),” 2018.","apa":"Fathi Ahmed, A., Sherif, M., &#38; Ngonga Ngomo, A.-C. (2018). RADON2: A buffered-Intersection Matrix Computing Approach To Accelerate Link Discovery Over Geo-Spatial RDF Knowledge Bases (OAEI2018 Results). <i>Proceedings of Ontology Matching Workshop 2018</i>."},"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"29029","language":[{"iso":"eng"}],"user_id":"67234","status":"public","title":"RADON2: A buffered-Intersection Matrix Computing Approach To Accelerate Link Discovery Over Geo-Spatial RDF Knowledge Bases (OAEI2018 Results)","year":"2018","author":[{"full_name":"Fathi Ahmed, Abdullah","last_name":"Fathi Ahmed","first_name":"Abdullah"},{"id":"67234","full_name":"Sherif, Mohamed","last_name":"Sherif","first_name":"Mohamed"},{"id":"65716","first_name":"Axel-Cyrille","last_name":"Ngonga Ngomo","full_name":"Ngonga Ngomo, Axel-Cyrille"}],"date_updated":"2022-04-05T10:28:29Z"},{"series_title":"SEMANTiCS '18","_id":"29015","language":[{"iso":"eng"}],"user_id":"67234","title":"On the Effect of Geometries Simplification on Geo-spatial Link Discovery","status":"public","year":"2018","author":[{"full_name":"Fathi Ahmed, Abdullah","first_name":"Abdullah","last_name":"Fathi Ahmed"},{"first_name":"Mohamed","last_name":"Ahmed Sherif","full_name":"Ahmed Sherif, Mohamed"},{"full_name":"Ngonga Ngomo, Axel-Cyrille","first_name":"Axel-Cyrille","last_name":"Ngonga Ngomo"}],"date_updated":"2022-04-05T10:29:12Z","date_created":"2021-12-17T09:55:30Z","keyword":["2018 sys:relevantFor:infai group\\_aksw simba abdullah sherif ngonga sage slipo projecthobbit limes dice"],"type":"conference","publication":"SEMANTiCS 2018 - Research Track","citation":{"chicago":"Fathi Ahmed, Abdullah, Mohamed Ahmed Sherif, and Axel-Cyrille Ngonga Ngomo. “On the Effect of Geometries Simplification on Geo-Spatial Link Discovery.” In <i>SEMANTiCS 2018 - Research Track</i>. SEMANTiCS ’18, 2018.","short":"A. Fathi Ahmed, M. Ahmed Sherif, A.-C. Ngonga Ngomo, in: SEMANTiCS 2018 - Research Track, 2018.","apa":"Fathi Ahmed, A., Ahmed Sherif, M., &#38; Ngonga Ngomo, A.-C. (2018). On the Effect of Geometries Simplification on Geo-spatial Link Discovery. <i>SEMANTiCS 2018 - Research Track</i>.","ieee":"A. Fathi Ahmed, M. Ahmed Sherif, and A.-C. Ngonga Ngomo, “On the Effect of Geometries Simplification on Geo-spatial Link Discovery,” 2018.","ama":"Fathi Ahmed A, Ahmed Sherif M, Ngonga Ngomo A-C. On the Effect of Geometries Simplification on Geo-spatial Link Discovery. In: <i>SEMANTiCS 2018 - Research Track</i>. SEMANTiCS ’18. ; 2018.","bibtex":"@inproceedings{Fathi Ahmed_Ahmed Sherif_Ngonga Ngomo_2018, series={SEMANTiCS ’18}, title={On the Effect of Geometries Simplification on Geo-spatial Link Discovery}, booktitle={SEMANTiCS 2018 - Research Track}, author={Fathi Ahmed, Abdullah and Ahmed Sherif, Mohamed and Ngonga Ngomo, Axel-Cyrille}, year={2018}, collection={SEMANTiCS ’18} }","mla":"Fathi Ahmed, Abdullah, et al. “On the Effect of Geometries Simplification on Geo-Spatial Link Discovery.” <i>SEMANTiCS 2018 - Research Track</i>, 2018."},"abstract":[{"lang":"eng","text":"Link discovery is central to the integration and use of data across RDF knowledge bases. Geospatial information is increasingly represented according to the Linked Data principles. Resources within such datasets are described by means of vector geometry, where link discovery approaches have to deal with millions of point sets consisting of billions of points. In this paper, we study the effect of simplifying the resources? geometries on runtime and F-measure of link discovery approaches. In particular, we evaluate link discovery approaches for computing the point-set distances as well as the topological relations among RDF resources with geospatial representation. The results obtained on two different real datasets suggest that most geospatial link discovery approaches achieve up to 67% speedup using simplification, while the average loss in their F-measure is less than 15\\%. Our implementation is open-source and available at http://github.com/dice-group/limes."}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"type":"journal_article","department":[{"_id":"304"}],"date_created":"2019-09-13T12:53:01Z","abstract":[{"text":"We performed ab initio calculations to study oxygen and hydrogen point defects in the CuInSe2 (CISe) solar-cell material. We found that H interstitial defects (when one H atom is surrounded by four Se atoms) and HCu (when a H atom is replacing a Cu atom) are the most stable defects. Whereas these H substitutional defects remain neutral, H interstitial defects act as donor defects and are detrimental to the cell performance. The incorporation of H2 into the CISe lattice, on the other hand, is harmless to the p-type conductivity. Oxygen atoms tend to either substitute Se atoms in the CISe lattice or form interstitial defects, though the formation of substitutional defects is more favorable. All oxygen point defects have high formation energies, which results in a low concentration of these defects in CISe. However, the presence of oxygen in the system leads to the formation of secondary phases such as In2O3 and InCuO2. In addition to the point defects, we studied the adsorption of H2O molecules on a defect-free surface and a surface with a (2VCu + InCu) defect using the ab initio thermodynamics technique. Our results indicate that the dissociative water adsorption on the CISe surface is energetically unfavorable. Furthermore, in order to obtain a water-free surface, the surface with defects has to be calcined at a higher temperature compared to the defect-free surface.","lang":"eng"}],"publication":"J. Phys. Chem. C","issue":"37","doi":"10.1021/acs.jpcc.8b06709","language":[{"iso":"eng"}],"date_updated":"2022-07-21T09:43:25Z","publication_status":"published","intvolume":"       122","title":"Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water","year":"2018","author":[{"full_name":"Sahoo, Sudhir","first_name":"Sudhir","last_name":"Sahoo"},{"id":"71692","orcid":"https://orcid.org/0000-0003-4667-9744","first_name":"Ramya","last_name":"Kormath Madam Raghupathy","full_name":"Kormath Madam Raghupathy, Ramya"},{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"},{"id":"71051","last_name":"Mirhosseini","first_name":"Hossein","orcid":"https://orcid.org/0000-0001-6179-1545","full_name":"Mirhosseini, Hossein"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"short":"S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, H. Mirhosseini, J. Phys. Chem. C 122 (2018) 21202–21209.","ama":"Sahoo S, Kormath Madam Raghupathy R, Kühne T, Mirhosseini H. Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. <i>J Phys Chem C</i>. 2018;122(37):21202-21209. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>","chicago":"Sahoo, Sudhir, Ramya Kormath Madam Raghupathy, Thomas Kühne, and Hossein Mirhosseini. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.” <i>J. Phys. Chem. C</i> 122, no. 37 (2018): 21202–9. <a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">https://doi.org/10.1021/acs.jpcc.8b06709</a>.","bibtex":"@article{Sahoo_Kormath Madam Raghupathy_Kühne_Mirhosseini_2018, title={Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water}, volume={122}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>}, number={37}, journal={J. Phys. Chem. C}, author={Sahoo, Sudhir and Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Mirhosseini, Hossein}, year={2018}, pages={21202–21209} }","apa":"Sahoo, S., Kormath Madam Raghupathy, R., Kühne, T., &#38; Mirhosseini, H. (2018). Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. <i>J. Phys. Chem. C</i>, <i>122</i>(37), 21202–21209. <a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">https://doi.org/10.1021/acs.jpcc.8b06709</a>","mla":"Sahoo, Sudhir, et al. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.” <i>J. Phys. Chem. C</i>, vol. 122, no. 37, 2018, pp. 21202–09, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>.","ieee":"S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, and H. Mirhosseini, “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water,” <i>J. Phys. Chem. C</i>, vol. 122, no. 37, pp. 21202–21209, 2018, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>."},"user_id":"71051","volume":122,"page":"21202-21209","_id":"13209","status":"public"},{"date_created":"2019-09-13T12:53:02Z","type":"journal_article","department":[{"_id":"304"}],"issue":"19","publication":"Chemistry of Materials","abstract":[{"lang":"eng","text":"In this work, we investigated ternary chalcogenide semiconductors to identify promising p-type transparent conducting materials (TCMs). High-throughput calculations were employed to find the compounds that satisfies our screening criteria. Our screening strategy was based on the size of band gaps, the values of hole effective masses, and p-type dopability. Our search led to the identification of seven promising compounds (IrSbS, Ba2GeSe4, Ba2SiSe4, Ba(BSe3)2, VCu3S4, NbCu3Se4, and CuBS2) as potential TCM candidates. In addition, branch point energy and optical absorption spectra calculations support our findings. Our results open a new direction for the design and development of p-type TCMs."}],"language":[{"iso":"eng"}],"doi":"10.1021/acs.chemmater.8b02719","title":"Database screening of ternary chalcogenides for p-type transparent conductors","year":"2018","author":[{"id":"71692","full_name":"Kormath Madam Raghupathy, Ramya","last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744","first_name":"Ramya"},{"last_name":"Wiebeler","first_name":"Hendrik","full_name":"Wiebeler, Hendrik"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"},{"first_name":"Claudia","last_name":"Felser","full_name":"Felser, Claudia"},{"id":"71051","last_name":"Mirhosseini","first_name":"Hossein","orcid":"https://orcid.org/0000-0001-6179-1545","full_name":"Mirhosseini, Hossein"}],"publication_status":"published","date_updated":"2022-07-21T09:42:32Z","intvolume":"        30","citation":{"chicago":"Kormath Madam Raghupathy, Ramya, Hendrik Wiebeler, Thomas Kühne, Claudia Felser, and Hossein Mirhosseini. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.” <i>Chemistry of Materials</i> 30, no. 19 (2018): 6794–6800. <a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">https://doi.org/10.1021/acs.chemmater.8b02719</a>.","short":"R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, H. Mirhosseini, Chemistry of Materials 30 (2018) 6794–6800.","apa":"Kormath Madam Raghupathy, R., Wiebeler, H., Kühne, T., Felser, C., &#38; Mirhosseini, H. (2018). Database screening of ternary chalcogenides for p-type transparent conductors. <i>Chemistry of Materials</i>, <i>30</i>(19), 6794–6800. <a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">https://doi.org/10.1021/acs.chemmater.8b02719</a>","ieee":"R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, and H. Mirhosseini, “Database screening of ternary chalcogenides for p-type transparent conductors,” <i>Chemistry of Materials</i>, vol. 30, no. 19, pp. 6794–6800, 2018, doi: <a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>.","ama":"Kormath Madam Raghupathy R, Wiebeler H, Kühne T, Felser C, Mirhosseini H. Database screening of ternary chalcogenides for p-type transparent conductors. <i>Chemistry of Materials</i>. 2018;30(19):6794-6800. doi:<a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>","bibtex":"@article{Kormath Madam Raghupathy_Wiebeler_Kühne_Felser_Mirhosseini_2018, title={Database screening of ternary chalcogenides for p-type transparent conductors}, volume={30}, DOI={<a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>}, number={19}, journal={Chemistry of Materials}, publisher={American Chemical Society}, author={Kormath Madam Raghupathy, Ramya and Wiebeler, Hendrik and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={6794–6800} }","mla":"Kormath Madam Raghupathy, Ramya, et al. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.” <i>Chemistry of Materials</i>, vol. 30, no. 19, American Chemical Society, 2018, pp. 6794–800, doi:<a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"page":"6794-6800","_id":"13210","publisher":"American Chemical Society","user_id":"71051","volume":30,"status":"public"},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"ieee":"S. Peitz, S. Ober-Blöbaum, and M. Dellnitz, “Multiobjective Optimal Control Methods for the Navier-Stokes Equations Using Reduced Order Modeling,” <i>Acta Applicandae Mathematicae</i>, vol. 161, no. 1, pp. 171–199, 2018, doi: <a href=\"https://doi.org/10.1007/s10440-018-0209-7\">10.1007/s10440-018-0209-7</a>.","apa":"Peitz, S., Ober-Blöbaum, S., &#38; Dellnitz, M. (2018). Multiobjective Optimal Control Methods for the Navier-Stokes Equations Using Reduced Order Modeling. <i>Acta Applicandae Mathematicae</i>, <i>161</i>(1), 171–199. <a href=\"https://doi.org/10.1007/s10440-018-0209-7\">https://doi.org/10.1007/s10440-018-0209-7</a>","short":"S. Peitz, S. Ober-Blöbaum, M. Dellnitz, Acta Applicandae Mathematicae 161 (2018) 171–199.","chicago":"Peitz, Sebastian, Sina Ober-Blöbaum, and Michael Dellnitz. “Multiobjective Optimal Control Methods for the Navier-Stokes Equations Using Reduced Order Modeling.” <i>Acta Applicandae Mathematicae</i> 161, no. 1 (2018): 171–199. <a href=\"https://doi.org/10.1007/s10440-018-0209-7\">https://doi.org/10.1007/s10440-018-0209-7</a>.","mla":"Peitz, Sebastian, et al. “Multiobjective Optimal Control Methods for the Navier-Stokes Equations Using Reduced Order Modeling.” <i>Acta Applicandae Mathematicae</i>, vol. 161, no. 1, 2018, pp. 171–199, doi:<a href=\"https://doi.org/10.1007/s10440-018-0209-7\">10.1007/s10440-018-0209-7</a>.","bibtex":"@article{Peitz_Ober-Blöbaum_Dellnitz_2018, title={Multiobjective Optimal Control Methods for the Navier-Stokes Equations Using Reduced Order Modeling}, volume={161}, DOI={<a href=\"https://doi.org/10.1007/s10440-018-0209-7\">10.1007/s10440-018-0209-7</a>}, number={1}, journal={Acta Applicandae Mathematicae}, author={Peitz, Sebastian and Ober-Blöbaum, Sina and Dellnitz, Michael}, year={2018}, pages={171–199} }","ama":"Peitz S, Ober-Blöbaum S, Dellnitz M. Multiobjective Optimal Control Methods for the Navier-Stokes Equations Using Reduced Order Modeling. <i>Acta Applicandae Mathematicae</i>. 2018;161(1):171–199. doi:<a href=\"https://doi.org/10.1007/s10440-018-0209-7\">10.1007/s10440-018-0209-7</a>"},"status":"public","volume":161,"user_id":"15694","_id":"8753","page":"171–199","abstract":[{"lang":"eng","text":"In a wide range of applications it is desirable to optimally control a dynamical system with respect to concurrent, potentially competing goals. This gives rise to a multiobjective optimal control problem where, instead of computing a single optimal solution, the set of optimal compromises, the so-called Pareto set, has to be approximated. When the problem under consideration is described by a partial differential equation (PDE), as is the case for fluid flow, the computational cost rapidly increases and makes its direct treatment infeasible. Reduced order modeling is a very popular method to reduce the computational cost, in particular in a multi query context such as uncertainty quantification, parameter estimation or optimization. In this article, we show how to combine reduced order modeling and multiobjective optimal control techniques in order to efficiently solve multiobjective optimal control problems constrained by PDEs. We consider a global, derivative free optimization method as well as a local, gradient-based approach for which the optimality system is derived in two different ways. The methods are compared with regard to the solution quality as well as the computational effort and they are illustrated using the example of the flow around a cylinder and a backward-facing-step channel flow."}],"issue":"1","publication":"Acta Applicandae Mathematicae","department":[{"_id":"101"}],"type":"journal_article","date_created":"2019-03-29T13:30:41Z","intvolume":"       161","publication_status":"published","date_updated":"2022-01-21T10:01:41Z","author":[{"full_name":"Peitz, Sebastian","orcid":"https://orcid.org/0000-0002-3389-793X","last_name":"Peitz","first_name":"Sebastian","id":"47427"},{"full_name":"Ober-Blöbaum, Sina","first_name":"Sina","last_name":"Ober-Blöbaum","id":"16494"},{"full_name":"Dellnitz, Michael","last_name":"Dellnitz","first_name":"Michael"}],"publication_identifier":{"issn":["0167-8019","1572-9036"]},"year":"2018","title":"Multiobjective Optimal Control Methods for the Navier-Stokes Equations Using Reduced Order Modeling","doi":"10.1007/s10440-018-0209-7","language":[{"iso":"eng"}]},{"publication_identifier":{"isbn":["9781538657546"]},"author":[{"first_name":"Alexander","last_name":"Sprenger","full_name":"Sprenger, Alexander","id":"22707"},{"id":"209","first_name":"Sybille","last_name":"Hellebrand","orcid":"0000-0002-3717-3939","full_name":"Hellebrand, Sybille"}],"status":"public","year":"2018","title":"Tuning Stochastic Space Compaction to Faster-than-at-Speed Test","publication_status":"published","date_updated":"2022-05-11T17:10:37Z","_id":"4575","publisher":"IEEE","language":[{"iso":"eng"}],"user_id":"209","doi":"10.1109/ddecs.2018.00020","citation":{"short":"A. Sprenger, S. Hellebrand, in: 2018 IEEE 21st International Symposium on Design and Diagnostics of Electronic Circuits &#38; Systems (DDECS), IEEE, Budapest, Hungary, 2018.","chicago":"Sprenger, Alexander, and Sybille Hellebrand. “Tuning Stochastic Space Compaction to Faster-than-at-Speed Test.” In <i>2018 IEEE 21st International Symposium on Design and Diagnostics of Electronic Circuits &#38; Systems (DDECS)</i>. Budapest, Hungary: IEEE, 2018. <a href=\"https://doi.org/10.1109/ddecs.2018.00020\">https://doi.org/10.1109/ddecs.2018.00020</a>.","apa":"Sprenger, A., &#38; Hellebrand, S. (2018). Tuning Stochastic Space Compaction to Faster-than-at-Speed Test. <i>2018 IEEE 21st International Symposium on Design and Diagnostics of Electronic Circuits &#38; Systems (DDECS)</i>. <a href=\"https://doi.org/10.1109/ddecs.2018.00020\">https://doi.org/10.1109/ddecs.2018.00020</a>","ieee":"A. Sprenger and S. Hellebrand, “Tuning Stochastic Space Compaction to Faster-than-at-Speed Test,” 2018, doi: <a href=\"https://doi.org/10.1109/ddecs.2018.00020\">10.1109/ddecs.2018.00020</a>.","ama":"Sprenger A, Hellebrand S. Tuning Stochastic Space Compaction to Faster-than-at-Speed Test. In: <i>2018 IEEE 21st International Symposium on Design and Diagnostics of Electronic Circuits &#38; Systems (DDECS)</i>. IEEE; 2018. doi:<a href=\"https://doi.org/10.1109/ddecs.2018.00020\">10.1109/ddecs.2018.00020</a>","bibtex":"@inproceedings{Sprenger_Hellebrand_2018, place={Budapest, Hungary}, title={Tuning Stochastic Space Compaction to Faster-than-at-Speed Test}, DOI={<a href=\"https://doi.org/10.1109/ddecs.2018.00020\">10.1109/ddecs.2018.00020</a>}, booktitle={2018 IEEE 21st International Symposium on Design and Diagnostics of Electronic Circuits &#38; Systems (DDECS)}, publisher={IEEE}, author={Sprenger, Alexander and Hellebrand, Sybille}, year={2018} }","mla":"Sprenger, Alexander, and Sybille Hellebrand. “Tuning Stochastic Space Compaction to Faster-than-at-Speed Test.” <i>2018 IEEE 21st International Symposium on Design and Diagnostics of Electronic Circuits &#38; Systems (DDECS)</i>, IEEE, 2018, doi:<a href=\"https://doi.org/10.1109/ddecs.2018.00020\">10.1109/ddecs.2018.00020</a>."},"publication":"2018 IEEE 21st International Symposium on Design and Diagnostics of Electronic Circuits & Systems (DDECS)","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2018-10-02T12:18:46Z","place":"Budapest, Hungary","department":[{"_id":"48"}],"type":"conference"},{"user_id":"460","main_file_link":[{"url":"https://groups.uni-paderborn.de/nt/pubs/2018/INTERSPEECH_2018_Heitkaemper_Paper.pdf","open_access":"1"}],"language":[{"iso":"eng"}],"_id":"12899","date_updated":"2023-10-26T08:14:15Z","year":"2018","title":"Front-End Processing for the CHiME-5 Dinner Party Scenario","status":"public","author":[{"id":"40767","full_name":"Boeddeker, Christoph","first_name":"Christoph","last_name":"Boeddeker"},{"full_name":"Heitkaemper, Jens","last_name":"Heitkaemper","first_name":"Jens","id":"27643"},{"id":"460","first_name":"Joerg","last_name":"Schmalenstroeer","full_name":"Schmalenstroeer, Joerg"},{"id":"11213","full_name":"Drude, Lukas","last_name":"Drude","first_name":"Lukas"},{"full_name":"Heymann, Jahn","last_name":"Heymann","first_name":"Jahn"},{"id":"242","full_name":"Haeb-Umbach, Reinhold","last_name":"Haeb-Umbach","first_name":"Reinhold"}],"type":"conference","oa":"1","department":[{"_id":"54"}],"date_created":"2019-07-30T14:35:15Z","related_material":{"link":[{"relation":"supplementary_material","url":"https://groups.uni-paderborn.de/nt/pubs/2018/INTERSPEECH_2018_Heitkaemper_Poster.pdf","description":"Poster"}]},"quality_controlled":"1","abstract":[{"lang":"eng","text":"This contribution presents a speech enhancement system for the CHiME-5 Dinner Party Scenario. The front-end employs multi-channel linear time-variant filtering and achieves its gains without the use of a neural network. We present an adaptation of blind source separation techniques to the CHiME-5 database which we call Guided Source Separation (GSS). Using the baseline acoustic and language model, the combination of Weighted Prediction Error based dereverberation, guided source separation, and beamforming reduces the WER by 10:54% (relative) for the single array track and by 21:12% (relative) on the multiple array track."}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication":"Proc. CHiME 2018 Workshop on Speech Processing in Everyday Environments, Hyderabad, India","citation":{"apa":"Boeddeker, C., Heitkaemper, J., Schmalenstroeer, J., Drude, L., Heymann, J., &#38; Haeb-Umbach, R. (2018). Front-End Processing for the CHiME-5 Dinner Party Scenario. <i>Proc. CHiME 2018 Workshop on Speech Processing in Everyday Environments, Hyderabad, India</i>.","ieee":"C. Boeddeker, J. Heitkaemper, J. Schmalenstroeer, L. Drude, J. Heymann, and R. Haeb-Umbach, “Front-End Processing for the CHiME-5 Dinner Party Scenario,” 2018.","chicago":"Boeddeker, Christoph, Jens Heitkaemper, Joerg Schmalenstroeer, Lukas Drude, Jahn Heymann, and Reinhold Haeb-Umbach. “Front-End Processing for the CHiME-5 Dinner Party Scenario.” In <i>Proc. CHiME 2018 Workshop on Speech Processing in Everyday Environments, Hyderabad, India</i>, 2018.","short":"C. Boeddeker, J. Heitkaemper, J. Schmalenstroeer, L. Drude, J. Heymann, R. Haeb-Umbach, in: Proc. CHiME 2018 Workshop on Speech Processing in Everyday Environments, Hyderabad, India, 2018.","mla":"Boeddeker, Christoph, et al. “Front-End Processing for the CHiME-5 Dinner Party Scenario.” <i>Proc. CHiME 2018 Workshop on Speech Processing in Everyday Environments, Hyderabad, India</i>, 2018.","ama":"Boeddeker C, Heitkaemper J, Schmalenstroeer J, Drude L, Heymann J, Haeb-Umbach R. Front-End Processing for the CHiME-5 Dinner Party Scenario. In: <i>Proc. CHiME 2018 Workshop on Speech Processing in Everyday Environments, Hyderabad, India</i>. ; 2018.","bibtex":"@inproceedings{Boeddeker_Heitkaemper_Schmalenstroeer_Drude_Heymann_Haeb-Umbach_2018, title={Front-End Processing for the CHiME-5 Dinner Party Scenario}, booktitle={Proc. CHiME 2018 Workshop on Speech Processing in Everyday Environments, Hyderabad, India}, author={Boeddeker, Christoph and Heitkaemper, Jens and Schmalenstroeer, Joerg and Drude, Lukas and Heymann, Jahn and Haeb-Umbach, Reinhold}, year={2018} }"}},{"publication":"Nature Communications","date_created":"2019-05-29T07:33:32Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"293"},{"_id":"230"},{"_id":"429"},{"_id":"35"}],"type":"journal_article","author":[{"last_name":"Schmidt","first_name":"Claudia","orcid":"0000-0003-3179-9997","full_name":"Schmidt, Claudia","id":"466"},{"first_name":"J.","last_name":"Bühler","full_name":"Bühler, J."},{"full_name":"Heinrich, A.-C.","first_name":"A.-C.","last_name":"Heinrich"},{"first_name":"J.","last_name":"Allerbeck","full_name":"Allerbeck, J."},{"first_name":"R.","last_name":"Podzimski","full_name":"Podzimski, R."},{"id":"38175","full_name":"Berghoff, Daniel","last_name":"Berghoff","first_name":"Daniel"},{"id":"344","full_name":"Meier, Torsten","first_name":"Torsten","last_name":"Meier","orcid":"0000-0001-8864-2072"},{"id":"468","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"},{"full_name":"Reichl, C.","last_name":"Reichl","first_name":"C."},{"first_name":"W.","last_name":"Wegscheider","full_name":"Wegscheider, W."},{"first_name":"D.","last_name":"Brida","full_name":"Brida, D."},{"last_name":"Leitenstorfer","first_name":"A.","full_name":"Leitenstorfer, A."}],"publication_identifier":{"issn":["2041-1723"]},"title":"Signatures of transient Wannier-Stark localization in bulk gallium arsenide","year":"2018","intvolume":"         9","publication_status":"published","date_updated":"2023-04-21T11:34:48Z","language":[{"iso":"eng"}],"article_number":"2890","doi":"10.1038/s41467-018-05229-x","citation":{"mla":"Schmidt, Claudia, et al. “Signatures of Transient Wannier-Stark Localization in Bulk Gallium Arsenide.” <i>Nature Communications</i>, vol. 9, 2890, 2018, doi:<a href=\"https://doi.org/10.1038/s41467-018-05229-x\">10.1038/s41467-018-05229-x</a>.","bibtex":"@article{Schmidt_Bühler_Heinrich_Allerbeck_Podzimski_Berghoff_Meier_Schmidt_Reichl_Wegscheider_et al._2018, title={Signatures of transient Wannier-Stark localization in bulk gallium arsenide}, volume={9}, DOI={<a href=\"https://doi.org/10.1038/s41467-018-05229-x\">10.1038/s41467-018-05229-x</a>}, number={2890}, journal={Nature Communications}, author={Schmidt, Claudia and Bühler, J. and Heinrich, A.-C. and Allerbeck, J. and Podzimski, R. and Berghoff, Daniel and Meier, Torsten and Schmidt, Wolf Gero and Reichl, C. and Wegscheider, W. and et al.}, year={2018} }","ama":"Schmidt C, Bühler J, Heinrich A-C, et al. Signatures of transient Wannier-Stark localization in bulk gallium arsenide. <i>Nature Communications</i>. 2018;9. doi:<a href=\"https://doi.org/10.1038/s41467-018-05229-x\">10.1038/s41467-018-05229-x</a>","ieee":"C. Schmidt <i>et al.</i>, “Signatures of transient Wannier-Stark localization in bulk gallium arsenide,” <i>Nature Communications</i>, vol. 9, Art. no. 2890, 2018, doi: <a href=\"https://doi.org/10.1038/s41467-018-05229-x\">10.1038/s41467-018-05229-x</a>.","apa":"Schmidt, C., Bühler, J., Heinrich, A.-C., Allerbeck, J., Podzimski, R., Berghoff, D., Meier, T., Schmidt, W. G., Reichl, C., Wegscheider, W., Brida, D., &#38; Leitenstorfer, A. (2018). Signatures of transient Wannier-Stark localization in bulk gallium arsenide. <i>Nature Communications</i>, <i>9</i>, Article 2890. <a href=\"https://doi.org/10.1038/s41467-018-05229-x\">https://doi.org/10.1038/s41467-018-05229-x</a>","short":"C. Schmidt, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, D. Berghoff, T. Meier, W.G. Schmidt, C. Reichl, W. Wegscheider, D. Brida, A. Leitenstorfer, Nature Communications 9 (2018).","chicago":"Schmidt, Claudia, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, Daniel Berghoff, Torsten Meier, et al. “Signatures of Transient Wannier-Stark Localization in Bulk Gallium Arsenide.” <i>Nature Communications</i> 9 (2018). <a href=\"https://doi.org/10.1038/s41467-018-05229-x\">https://doi.org/10.1038/s41467-018-05229-x</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"_id":"54","name":"TRR 142 - Project Area A"},{"_id":"59","name":"TRR 142 - Subproject A2"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","_id":"10018","funded_apc":"1","volume":9,"user_id":"16199"},{"user_id":"16199","doi":"10.1103/physrevlett.120.213201","volume":120,"language":[{"iso":"eng"}],"_id":"13286","publication_status":"published","date_updated":"2023-04-21T11:33:04Z","intvolume":"       120","year":"2018","status":"public","title":"Observation and Uses of Position-Space Bloch Oscillations in an Ultracold Gas","author":[{"full_name":"Geiger, Zachary A.","first_name":"Zachary A.","last_name":"Geiger"},{"last_name":"Fujiwara","first_name":"Kurt M.","full_name":"Fujiwara, Kurt M."},{"first_name":"Kevin","last_name":"Singh","full_name":"Singh, Kevin"},{"full_name":"Senaratne, Ruwan","first_name":"Ruwan","last_name":"Senaratne"},{"full_name":"Rajagopal, Shankari V.","first_name":"Shankari V.","last_name":"Rajagopal"},{"first_name":"Mikhail","last_name":"Lipatov","full_name":"Lipatov, Mikhail"},{"full_name":"Shimasaki, Toshihiko","first_name":"Toshihiko","last_name":"Shimasaki"},{"full_name":"Driben, Rodislav","last_name":"Driben","first_name":"Rodislav"},{"last_name":"Konotop","first_name":"Vladimir V.","full_name":"Konotop, Vladimir V."},{"id":"344","last_name":"Meier","first_name":"Torsten","orcid":"0000-0001-8864-2072","full_name":"Meier, Torsten"},{"full_name":"Weld, David M.","first_name":"David M.","last_name":"Weld"}],"publication_identifier":{"issn":["0031-9007","1079-7114"]},"type":"journal_article","department":[{"_id":"15"},{"_id":"293"},{"_id":"35"},{"_id":"170"},{"_id":"230"}],"date_created":"2019-09-18T14:28:30Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"issue":"21","publication":"Physical Review Letters","citation":{"mla":"Geiger, Zachary A., et al. “Observation and Uses of Position-Space Bloch Oscillations in an Ultracold Gas.” <i>Physical Review Letters</i>, vol. 120, no. 21, 2018, doi:<a href=\"https://doi.org/10.1103/physrevlett.120.213201\">10.1103/physrevlett.120.213201</a>.","bibtex":"@article{Geiger_Fujiwara_Singh_Senaratne_Rajagopal_Lipatov_Shimasaki_Driben_Konotop_Meier_et al._2018, title={Observation and Uses of Position-Space Bloch Oscillations in an Ultracold Gas}, volume={120}, DOI={<a href=\"https://doi.org/10.1103/physrevlett.120.213201\">10.1103/physrevlett.120.213201</a>}, number={21}, journal={Physical Review Letters}, author={Geiger, Zachary A. and Fujiwara, Kurt M. and Singh, Kevin and Senaratne, Ruwan and Rajagopal, Shankari V. and Lipatov, Mikhail and Shimasaki, Toshihiko and Driben, Rodislav and Konotop, Vladimir V. and Meier, Torsten and et al.}, year={2018} }","ama":"Geiger ZA, Fujiwara KM, Singh K, et al. Observation and Uses of Position-Space Bloch Oscillations in an Ultracold Gas. <i>Physical Review Letters</i>. 2018;120(21). doi:<a href=\"https://doi.org/10.1103/physrevlett.120.213201\">10.1103/physrevlett.120.213201</a>","ieee":"Z. A. Geiger <i>et al.</i>, “Observation and Uses of Position-Space Bloch Oscillations in an Ultracold Gas,” <i>Physical Review Letters</i>, vol. 120, no. 21, 2018, doi: <a href=\"https://doi.org/10.1103/physrevlett.120.213201\">10.1103/physrevlett.120.213201</a>.","apa":"Geiger, Z. A., Fujiwara, K. M., Singh, K., Senaratne, R., Rajagopal, S. V., Lipatov, M., Shimasaki, T., Driben, R., Konotop, V. V., Meier, T., &#38; Weld, D. M. (2018). Observation and Uses of Position-Space Bloch Oscillations in an Ultracold Gas. <i>Physical Review Letters</i>, <i>120</i>(21). <a href=\"https://doi.org/10.1103/physrevlett.120.213201\">https://doi.org/10.1103/physrevlett.120.213201</a>","chicago":"Geiger, Zachary A., Kurt M. Fujiwara, Kevin Singh, Ruwan Senaratne, Shankari V. Rajagopal, Mikhail Lipatov, Toshihiko Shimasaki, et al. “Observation and Uses of Position-Space Bloch Oscillations in an Ultracold Gas.” <i>Physical Review Letters</i> 120, no. 21 (2018). <a href=\"https://doi.org/10.1103/physrevlett.120.213201\">https://doi.org/10.1103/physrevlett.120.213201</a>.","short":"Z.A. Geiger, K.M. Fujiwara, K. Singh, R. Senaratne, S.V. Rajagopal, M. Lipatov, T. Shimasaki, R. Driben, V.V. Konotop, T. Meier, D.M. Weld, Physical Review Letters 120 (2018)."}},{"issue":"6","publication":"Physical Review E","citation":{"bibtex":"@article{Driben_Konotop_Malomed_Meier_Yulin_2018, title={Nonlinearity-induced localization in a periodically driven semidiscrete system}, volume={97}, DOI={<a href=\"https://doi.org/10.1103/physreve.97.062210\">10.1103/physreve.97.062210</a>}, number={6}, journal={Physical Review E}, author={Driben, R. and Konotop, V. V. and Malomed, B. A. and Meier, Torsten and Yulin, A. V.}, year={2018} }","ama":"Driben R, Konotop VV, Malomed BA, Meier T, Yulin AV. Nonlinearity-induced localization in a periodically driven semidiscrete system. <i>Physical Review E</i>. 2018;97(6). doi:<a href=\"https://doi.org/10.1103/physreve.97.062210\">10.1103/physreve.97.062210</a>","mla":"Driben, R., et al. “Nonlinearity-Induced Localization in a Periodically Driven Semidiscrete System.” <i>Physical Review E</i>, vol. 97, no. 6, 2018, doi:<a href=\"https://doi.org/10.1103/physreve.97.062210\">10.1103/physreve.97.062210</a>.","short":"R. Driben, V.V. Konotop, B.A. Malomed, T. Meier, A.V. Yulin, Physical Review E 97 (2018).","chicago":"Driben, R., V. V. Konotop, B. A. Malomed, Torsten Meier, and A. V. Yulin. “Nonlinearity-Induced Localization in a Periodically Driven Semidiscrete System.” <i>Physical Review E</i> 97, no. 6 (2018). <a href=\"https://doi.org/10.1103/physreve.97.062210\">https://doi.org/10.1103/physreve.97.062210</a>.","ieee":"R. Driben, V. V. Konotop, B. A. Malomed, T. Meier, and A. V. Yulin, “Nonlinearity-induced localization in a periodically driven semidiscrete system,” <i>Physical Review E</i>, vol. 97, no. 6, 2018, doi: <a href=\"https://doi.org/10.1103/physreve.97.062210\">10.1103/physreve.97.062210</a>.","apa":"Driben, R., Konotop, V. V., Malomed, B. A., Meier, T., &#38; Yulin, A. V. (2018). Nonlinearity-induced localization in a periodically driven semidiscrete system. <i>Physical Review E</i>, <i>97</i>(6). <a href=\"https://doi.org/10.1103/physreve.97.062210\">https://doi.org/10.1103/physreve.97.062210</a>"},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"_id":"56","name":"TRR 142 - Project Area C"},{"name":"TRR 142 - Subproject C2","_id":"72"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2019-09-18T14:33:51Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"35"},{"_id":"230"}],"status":"public","year":"2018","title":"Nonlinearity-induced localization in a periodically driven semidiscrete system","publication_identifier":{"issn":["2470-0045","2470-0053"]},"author":[{"full_name":"Driben, R.","first_name":"R.","last_name":"Driben"},{"first_name":"V. V.","last_name":"Konotop","full_name":"Konotop, V. V."},{"first_name":"B. A.","last_name":"Malomed","full_name":"Malomed, B. A."},{"last_name":"Meier","orcid":"0000-0001-8864-2072","first_name":"Torsten","full_name":"Meier, Torsten","id":"344"},{"full_name":"Yulin, A. V.","last_name":"Yulin","first_name":"A. V."}],"date_updated":"2023-04-21T11:33:39Z","publication_status":"published","intvolume":"        97","language":[{"iso":"eng"}],"_id":"13287","doi":"10.1103/physreve.97.062210","user_id":"16199","volume":97},{"page":"712-716","language":[{"iso":"eng"}],"_id":"13405","doi":"10.1002/jcc.25641","user_id":"16199","year":"2018","status":"public","title":"Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes","publication_identifier":{"issn":["0192-8651"]},"author":[{"last_name":"Müller","first_name":"Patrick","full_name":"Müller, Patrick"},{"first_name":"Kristof","last_name":"Karhan","full_name":"Karhan, Kristof"},{"full_name":"Krack, Matthias","last_name":"Krack","first_name":"Matthias"},{"full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe","id":"171"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"Matthias","last_name":"Bauer","full_name":"Bauer, Matthias"},{"full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":"Thomas D."}],"date_updated":"2023-04-20T14:24:11Z","publication_status":"published","date_created":"2019-09-20T10:59:43Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"306"},{"_id":"304"},{"_id":"35"}],"publication":"Journal of Computational Chemistry","citation":{"ama":"Müller P, Karhan K, Krack M, et al. Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. <i>Journal of Computational Chemistry</i>. Published online 2018:712-716. doi:<a href=\"https://doi.org/10.1002/jcc.25641\">10.1002/jcc.25641</a>","bibtex":"@article{Müller_Karhan_Krack_Gerstmann_Schmidt_Bauer_Kühne_2018, title={Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes}, DOI={<a href=\"https://doi.org/10.1002/jcc.25641\">10.1002/jcc.25641</a>}, journal={Journal of Computational Chemistry}, author={Müller, Patrick and Karhan, Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer, Matthias and Kühne, Thomas D.}, year={2018}, pages={712–716} }","mla":"Müller, Patrick, et al. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” <i>Journal of Computational Chemistry</i>, 2018, pp. 712–16, doi:<a href=\"https://doi.org/10.1002/jcc.25641\">10.1002/jcc.25641</a>.","short":"P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018) 712–716.","chicago":"Müller, Patrick, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, and Thomas D. Kühne. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.” <i>Journal of Computational Chemistry</i>, 2018, 712–16. <a href=\"https://doi.org/10.1002/jcc.25641\">https://doi.org/10.1002/jcc.25641</a>.","apa":"Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., &#38; Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. <i>Journal of Computational Chemistry</i>, 712–716. <a href=\"https://doi.org/10.1002/jcc.25641\">https://doi.org/10.1002/jcc.25641</a>","ieee":"P. Müller <i>et al.</i>, “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,” <i>Journal of Computational Chemistry</i>, pp. 712–716, 2018, doi: <a href=\"https://doi.org/10.1002/jcc.25641\">10.1002/jcc.25641</a>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"bibtex":"@article{Mamiyev_Lichtenstein_Tegenkamp_Braun_Schmidt_Sanna_Pfnür_2018, title={Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation}, volume={2}, DOI={<a href=\"https://doi.org/10.1103/physrevmaterials.2.066002\">10.1103/physrevmaterials.2.066002</a>}, number={6}, journal={Physical Review Materials}, author={Mamiyev, Z. and Lichtenstein, T. and Tegenkamp, C. and Braun, Christian and Schmidt, Wolf Gero and Sanna, S. and Pfnür, H.}, year={2018} }","ama":"Mamiyev Z, Lichtenstein T, Tegenkamp C, et al. 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Pfnür, Physical Review Materials 2 (2018).","ieee":"Z. Mamiyev <i>et al.</i>, “Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation,” <i>Physical Review Materials</i>, vol. 2, no. 6, 2018, doi: <a href=\"https://doi.org/10.1103/physrevmaterials.2.066002\">10.1103/physrevmaterials.2.066002</a>.","apa":"Mamiyev, Z., Lichtenstein, T., Tegenkamp, C., Braun, C., Schmidt, W. G., Sanna, S., &#38; Pfnür, H. (2018). Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation. <i>Physical Review Materials</i>, <i>2</i>(6). <a href=\"https://doi.org/10.1103/physrevmaterials.2.066002\">https://doi.org/10.1103/physrevmaterials.2.066002</a>"},"volume":2,"user_id":"16199","_id":"13406","funded_apc":"1","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"}],"type":"journal_article","date_created":"2019-09-20T11:11:55Z","publication":"Physical Review Materials","issue":"6","doi":"10.1103/physrevmaterials.2.066002","language":[{"iso":"eng"}],"intvolume":"         2","publication_status":"published","date_updated":"2023-04-20T14:25:07Z","publication_identifier":{"issn":["2475-9953"]},"author":[{"first_name":"Z.","last_name":"Mamiyev","full_name":"Mamiyev, Z."},{"last_name":"Lichtenstein","first_name":"T.","full_name":"Lichtenstein, T."},{"first_name":"C.","last_name":"Tegenkamp","full_name":"Tegenkamp, C."},{"full_name":"Braun, Christian","last_name":"Braun","first_name":"Christian","orcid":"0000-0002-3224-2683","id":"28675"},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"full_name":"Sanna, S.","first_name":"S.","last_name":"Sanna"},{"full_name":"Pfnür, H.","last_name":"Pfnür","first_name":"H."}],"title":"Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation","year":"2018"},{"intvolume":"        98","date_updated":"2023-04-20T14:23:25Z","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"last_name":"Biktagirov","first_name":"Timur","full_name":"Biktagirov, Timur","id":"65612"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171"},{"last_name":"Yavkin","first_name":"Boris","full_name":"Yavkin, Boris"},{"full_name":"Orlinskii, Sergei","first_name":"Sergei","last_name":"Orlinskii"},{"last_name":"Baranov","first_name":"Pavel","full_name":"Baranov, Pavel"},{"first_name":"Vladimir","last_name":"Dyakonov","full_name":"Dyakonov, Vladimir"},{"full_name":"Soltamov, Victor","first_name":"Victor","last_name":"Soltamov"}],"status":"public","year":"2018","title":"Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC","volume":98,"doi":"10.1103/physrevb.98.195204","user_id":"16199","_id":"13403","language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"mla":"Biktagirov, Timur, et al. “Polytypism Driven Zero-Field Splitting of Silicon Vacancies in 6H-SiC.” <i>Physical Review B</i>, vol. 98, no. 19, 2018, doi:<a href=\"https://doi.org/10.1103/physrevb.98.195204\">10.1103/physrevb.98.195204</a>.","ama":"Biktagirov T, Schmidt WG, Gerstmann U, et al. Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. <i>Physical Review B</i>. 2018;98(19). doi:<a href=\"https://doi.org/10.1103/physrevb.98.195204\">10.1103/physrevb.98.195204</a>","bibtex":"@article{Biktagirov_Schmidt_Gerstmann_Yavkin_Orlinskii_Baranov_Dyakonov_Soltamov_2018, title={Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC}, volume={98}, DOI={<a href=\"https://doi.org/10.1103/physrevb.98.195204\">10.1103/physrevb.98.195204</a>}, number={19}, journal={Physical Review B}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe and Yavkin, Boris and Orlinskii, Sergei and Baranov, Pavel and Dyakonov, Vladimir and Soltamov, Victor}, year={2018} }","apa":"Biktagirov, T., Schmidt, W. G., Gerstmann, U., Yavkin, B., Orlinskii, S., Baranov, P., Dyakonov, V., &#38; Soltamov, V. (2018). Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. <i>Physical Review B</i>, <i>98</i>(19). <a href=\"https://doi.org/10.1103/physrevb.98.195204\">https://doi.org/10.1103/physrevb.98.195204</a>","ieee":"T. Biktagirov <i>et al.</i>, “Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC,” <i>Physical Review B</i>, vol. 98, no. 19, 2018, doi: <a href=\"https://doi.org/10.1103/physrevb.98.195204\">10.1103/physrevb.98.195204</a>.","short":"T. Biktagirov, W.G. Schmidt, U. Gerstmann, B. Yavkin, S. Orlinskii, P. Baranov, V. Dyakonov, V. Soltamov, Physical Review B 98 (2018).","chicago":"Biktagirov, Timur, Wolf Gero Schmidt, Uwe Gerstmann, Boris Yavkin, Sergei Orlinskii, Pavel Baranov, Vladimir Dyakonov, and Victor Soltamov. “Polytypism Driven Zero-Field Splitting of Silicon Vacancies in 6H-SiC.” <i>Physical Review B</i> 98, no. 19 (2018). <a href=\"https://doi.org/10.1103/physrevb.98.195204\">https://doi.org/10.1103/physrevb.98.195204</a>."},"issue":"19","publication":"Physical Review B","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"}],"type":"journal_article","date_created":"2019-09-20T10:37:52Z"},{"date_created":"2019-09-20T10:57:10Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"}],"issue":"12","publication":"Physical Review B","language":[{"iso":"eng"}],"doi":"10.1103/physrevb.98.121402","title":"Spin pairing versus spin chains at Si(553)-Au surfaces","year":"2018","author":[{"id":"28675","orcid":"0000-0002-3224-2683","first_name":"Christian","last_name":"Braun","full_name":"Braun, Christian"},{"id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe","full_name":"Gerstmann, Uwe"},{"id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","date_updated":"2023-04-20T14:24:37Z","intvolume":"        98","citation":{"chicago":"Braun, Christian, Uwe Gerstmann, and Wolf Gero Schmidt. “Spin Pairing versus Spin Chains at Si(553)-Au Surfaces.” <i>Physical Review B</i> 98, no. 12 (2018). <a href=\"https://doi.org/10.1103/physrevb.98.121402\">https://doi.org/10.1103/physrevb.98.121402</a>.","short":"C. Braun, U. Gerstmann, W.G. Schmidt, Physical Review B 98 (2018).","ieee":"C. Braun, U. Gerstmann, and W. G. Schmidt, “Spin pairing versus spin chains at Si(553)-Au surfaces,” <i>Physical Review B</i>, vol. 98, no. 12, 2018, doi: <a href=\"https://doi.org/10.1103/physrevb.98.121402\">10.1103/physrevb.98.121402</a>.","apa":"Braun, C., Gerstmann, U., &#38; Schmidt, W. G. (2018). Spin pairing versus spin chains at Si(553)-Au surfaces. <i>Physical Review B</i>, <i>98</i>(12). <a href=\"https://doi.org/10.1103/physrevb.98.121402\">https://doi.org/10.1103/physrevb.98.121402</a>","bibtex":"@article{Braun_Gerstmann_Schmidt_2018, title={Spin pairing versus spin chains at Si(553)-Au surfaces}, volume={98}, DOI={<a href=\"https://doi.org/10.1103/physrevb.98.121402\">10.1103/physrevb.98.121402</a>}, number={12}, journal={Physical Review B}, author={Braun, Christian and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2018} }","ama":"Braun C, Gerstmann U, Schmidt WG. Spin pairing versus spin chains at Si(553)-Au surfaces. <i>Physical Review B</i>. 2018;98(12). doi:<a href=\"https://doi.org/10.1103/physrevb.98.121402\">10.1103/physrevb.98.121402</a>","mla":"Braun, Christian, et al. “Spin Pairing versus Spin Chains at Si(553)-Au Surfaces.” <i>Physical Review B</i>, vol. 98, no. 12, 2018, doi:<a href=\"https://doi.org/10.1103/physrevb.98.121402\">10.1103/physrevb.98.121402</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"funded_apc":"1","_id":"13404","user_id":"16199","volume":98,"status":"public"},{"user_id":"15278","publisher":"ACM","_id":"1590","status":"public","conference":{"end_date":"2018-07-04","start_date":"2018-07-02","name":"Platform for Advanced Scientific Computing Conference (PASC)","location":"Basel, Switzerland"},"external_id":{"arxiv":["1710.10899"]},"place":"New York, NY, USA","quality_controlled":"1","project":[{"name":"Performance and Efficiency in HPC with Custom Computing","grant_number":"PL 595/2-1 / 320898746","_id":"32"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"bibtex":"@inproceedings{Lass_Mohr_Wiebeler_Kühne_Plessl_2018, place={New York, NY, USA}, title={A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices}, DOI={<a href=\"https://doi.org/10.1145/3218176.3218231\">10.1145/3218176.3218231</a>}, booktitle={Proc. Platform for Advanced Scientific Computing (PASC) Conference}, publisher={ACM}, author={Lass, Michael and Mohr, Stephan and Wiebeler, Hendrik and Kühne, Thomas and Plessl, Christian}, year={2018} }","ama":"Lass M, Mohr S, Wiebeler H, Kühne T, Plessl C. A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. In: <i>Proc. Platform for Advanced Scientific Computing (PASC) Conference</i>. ACM; 2018. doi:<a href=\"https://doi.org/10.1145/3218176.3218231\">10.1145/3218176.3218231</a>","mla":"Lass, Michael, et al. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.” <i>Proc. Platform for Advanced Scientific Computing (PASC) Conference</i>, ACM, 2018, doi:<a href=\"https://doi.org/10.1145/3218176.3218231\">10.1145/3218176.3218231</a>.","short":"M. Lass, S. Mohr, H. Wiebeler, T. Kühne, C. Plessl, in: Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, New York, NY, USA, 2018.","chicago":"Lass, Michael, Stephan Mohr, Hendrik Wiebeler, Thomas Kühne, and Christian Plessl. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.” In <i>Proc. Platform for Advanced Scientific Computing (PASC) Conference</i>. New York, NY, USA: ACM, 2018. <a href=\"https://doi.org/10.1145/3218176.3218231\">https://doi.org/10.1145/3218176.3218231</a>.","ieee":"M. Lass, S. Mohr, H. Wiebeler, T. Kühne, and C. Plessl, “A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices,” presented at the Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland, 2018, doi: <a href=\"https://doi.org/10.1145/3218176.3218231\">10.1145/3218176.3218231</a>.","apa":"Lass, M., Mohr, S., Wiebeler, H., Kühne, T., &#38; Plessl, C. (2018). A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. <i>Proc. Platform for Advanced Scientific Computing (PASC) Conference</i>. Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland. <a href=\"https://doi.org/10.1145/3218176.3218231\">https://doi.org/10.1145/3218176.3218231</a>"},"doi":"10.1145/3218176.3218231","language":[{"iso":"eng"}],"date_updated":"2023-09-26T11:48:12Z","title":"A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices","year":"2018","author":[{"full_name":"Lass, Michael","orcid":"0000-0002-5708-7632","first_name":"Michael","last_name":"Lass","id":"24135"},{"full_name":"Mohr, Stephan","first_name":"Stephan","last_name":"Mohr"},{"last_name":"Wiebeler","first_name":"Hendrik","full_name":"Wiebeler, Hendrik"},{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"},{"last_name":"Plessl","orcid":"0000-0001-5728-9982","first_name":"Christian","full_name":"Plessl, Christian","id":"16153"}],"publication_identifier":{"isbn":["978-1-4503-5891-0/18/07"]},"keyword":["approximate computing","linear algebra","matrix inversion","matrix p-th roots","numeric algorithm","parallel computing"],"type":"conference","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"date_created":"2018-03-22T10:53:01Z","abstract":[{"text":"We present the submatrix method, a highly parallelizable method for the approximate calculation of inverse p-th roots of large sparse symmetric matrices which are required in different scientific applications. Following the idea of Approximate Computing, we allow imprecision in the final result in order to utilize the sparsity of the input matrix and to allow massively parallel execution. For an n x n matrix, the proposed algorithm allows to distribute the calculations over n nodes with only little communication overhead. The result matrix exhibits the same sparsity pattern as the input matrix, allowing for efficient reuse of allocated data structures.\r\n\r\nWe evaluate the algorithm with respect to the error that it introduces into calculated results, as well as its performance and scalability. We demonstrate that the error is relatively limited for well-conditioned matrices and that results are still valuable for error-resilient applications like preconditioning even for ill-conditioned matrices. We discuss the execution time and scaling of the algorithm on a theoretical level and present a distributed implementation of the algorithm using MPI and OpenMP. We demonstrate the scalability of this implementation by running it on a high-performance compute cluster comprised of 1024 CPU cores, showing a speedup of 665x compared to single-threaded execution.","lang":"eng"}],"publication":"Proc. Platform for Advanced Scientific Computing (PASC) Conference"},{"citation":{"ieee":"T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy,” <i>Physical Review B</i>, vol. 97, no. 11, 2018, doi: <a href=\"https://doi.org/10.1103/physrevb.97.115135\">10.1103/physrevb.97.115135</a>.","apa":"Biktagirov, T., Schmidt, W. G., &#38; Gerstmann, U. (2018). Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy. <i>Physical Review B</i>, <i>97</i>(11). <a href=\"https://doi.org/10.1103/physrevb.97.115135\">https://doi.org/10.1103/physrevb.97.115135</a>","chicago":"Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Calculation of Spin-Spin Zero-Field Splitting within Periodic Boundary Conditions: Towards All-Electron Accuracy.” <i>Physical Review B</i> 97, no. 11 (2018). <a href=\"https://doi.org/10.1103/physrevb.97.115135\">https://doi.org/10.1103/physrevb.97.115135</a>.","short":"T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review B 97 (2018).","mla":"Biktagirov, Timur, et al. “Calculation of Spin-Spin Zero-Field Splitting within Periodic Boundary Conditions: Towards All-Electron Accuracy.” <i>Physical Review B</i>, vol. 97, no. 11, 2018, doi:<a href=\"https://doi.org/10.1103/physrevb.97.115135\">10.1103/physrevb.97.115135</a>.","bibtex":"@article{Biktagirov_Schmidt_Gerstmann_2018, title={Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy}, volume={97}, DOI={<a href=\"https://doi.org/10.1103/physrevb.97.115135\">10.1103/physrevb.97.115135</a>}, number={11}, journal={Physical Review B}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2018} }","ama":"Biktagirov T, Schmidt WG, Gerstmann U. Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy. <i>Physical Review B</i>. 2018;97(11). doi:<a href=\"https://doi.org/10.1103/physrevb.97.115135\">10.1103/physrevb.97.115135</a>"},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","_id":"13409","funded_apc":"1","volume":97,"user_id":"16199","issue":"11","publication":"Physical Review B","date_created":"2019-09-20T11:24:55Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"790"}],"type":"journal_article","publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"last_name":"Biktagirov","first_name":"Timur","full_name":"Biktagirov, Timur","id":"65612"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"}],"title":"Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy","year":"2018","intvolume":"        97","date_updated":"2025-12-05T10:03:47Z","publication_status":"published","language":[{"iso":"eng"}],"doi":"10.1103/physrevb.97.115135"},{"article_number":"019902","language":[{"iso":"eng"}],"doi":"10.1103/PhysRevMaterials.2.019902","year":"2018","title":"Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]","author":[{"full_name":"Friedrich, Michael","last_name":"Friedrich","first_name":"Michael"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"}],"publication_identifier":{"eissn":["2475-9953"]},"publication_status":"published","date_updated":"2025-12-05T10:07:07Z","intvolume":"         2","file":[{"title":"Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. 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Rev. Materials 1, 034401 (2017)].” <i>Physical Review Materials</i>, vol. 2, no. 1, 019902, American Physical Society, 2018, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.2.019902\">10.1103/PhysRevMaterials.2.019902</a>.","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2018, title={Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]}, volume={2}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.2.019902\">10.1103/PhysRevMaterials.2.019902</a>}, number={1019902}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2018} }","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. 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