[{"date_created":"2020-03-23T10:40:15Z","department":[{"_id":"43"},{"_id":"35"},{"_id":"306"}],"type":"journal_article","citation":{"chicago":"Zimmer, Peter, Lukas Burkhardt, Aleksej Friedrich, Jakob Steube, Adam Neuba, Rahel Schepper, Patrick Müller, et al. “The Connection between NHC Ligand Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental Study.” <i>Inorganic Chemistry</i>, 2017, 360–73. <a href=\"https://doi.org/10.1021/acs.inorgchem.7b02624\">https://doi.org/10.1021/acs.inorgchem.7b02624</a>.","short":"P. Zimmer, L. Burkhardt, A. Friedrich, J. Steube, A. Neuba, R. Schepper, P. Müller, U. Flörke, M. Huber, S. Lochbrunner, M. Bauer, Inorganic Chemistry (2017) 360–373.","apa":"Zimmer, P., Burkhardt, L., Friedrich, A., Steube, J., Neuba, A., Schepper, R., Müller, P., Flörke, U., Huber, M., Lochbrunner, S., &#38; Bauer, M. (2017). The Connection between NHC Ligand Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental Study. <i>Inorganic Chemistry</i>, 360–373. <a href=\"https://doi.org/10.1021/acs.inorgchem.7b02624\">https://doi.org/10.1021/acs.inorgchem.7b02624</a>","ieee":"P. Zimmer <i>et al.</i>, “The Connection between NHC Ligand Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental Study,” <i>Inorganic Chemistry</i>, pp. 360–373, 2017, doi: <a href=\"https://doi.org/10.1021/acs.inorgchem.7b02624\">10.1021/acs.inorgchem.7b02624</a>.","ama":"Zimmer P, Burkhardt L, Friedrich A, et al. The Connection between NHC Ligand Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental Study. <i>Inorganic Chemistry</i>. Published online 2017:360-373. doi:<a href=\"https://doi.org/10.1021/acs.inorgchem.7b02624\">10.1021/acs.inorgchem.7b02624</a>","bibtex":"@article{Zimmer_Burkhardt_Friedrich_Steube_Neuba_Schepper_Müller_Flörke_Huber_Lochbrunner_et al._2017, title={The Connection between NHC Ligand Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental Study}, DOI={<a href=\"https://doi.org/10.1021/acs.inorgchem.7b02624\">10.1021/acs.inorgchem.7b02624</a>}, journal={Inorganic Chemistry}, author={Zimmer, Peter and Burkhardt, Lukas and Friedrich, Aleksej and Steube, Jakob and Neuba, Adam and Schepper, Rahel and Müller, Patrick and Flörke, Ulrich and Huber, Marina and Lochbrunner, Stefan and et al.}, year={2017}, pages={360–373} }","mla":"Zimmer, Peter, et al. “The Connection between NHC Ligand Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental Study.” <i>Inorganic Chemistry</i>, 2017, pp. 360–73, doi:<a href=\"https://doi.org/10.1021/acs.inorgchem.7b02624\">10.1021/acs.inorgchem.7b02624</a>."},"publication":"Inorganic Chemistry","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"_id":"16317","page":"360-373","doi":"10.1021/acs.inorgchem.7b02624","user_id":"48467","publication_identifier":{"issn":["0020-1669","1520-510X"]},"author":[{"first_name":"Peter","last_name":"Zimmer","full_name":"Zimmer, Peter"},{"id":"54038","full_name":"Burkhardt, Lukas","last_name":"Burkhardt","orcid":"0000-0003-0747-9811","first_name":"Lukas"},{"last_name":"Friedrich","first_name":"Aleksej","full_name":"Friedrich, Aleksej"},{"id":"40342","last_name":"Steube","orcid":"0000-0003-3178-4429","first_name":"Jakob","full_name":"Steube, Jakob"},{"full_name":"Neuba, Adam","last_name":"Neuba","first_name":"Adam"},{"full_name":"Schepper, Rahel","last_name":"Schepper","first_name":"Rahel"},{"id":"54037","full_name":"Müller, Patrick","first_name":"Patrick","orcid":"0000-0003-1103-4073","last_name":"Müller"},{"full_name":"Flörke, Ulrich","first_name":"Ulrich","last_name":"Flörke"},{"full_name":"Huber, Marina","last_name":"Huber","first_name":"Marina"},{"last_name":"Lochbrunner","first_name":"Stefan","full_name":"Lochbrunner, Stefan"},{"id":"47241","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","last_name":"Bauer","first_name":"Matthias"}],"status":"public","title":"The Connection between NHC Ligand Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental Study","year":"2017","date_updated":"2023-08-09T12:52:44Z","publication_status":"published"},{"year":"2017","title":"Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs","publication_identifier":{"issn":["1936-7406"]},"author":[{"id":"8961","full_name":"Riebler, Heinrich","first_name":"Heinrich","last_name":"Riebler"},{"id":"24135","last_name":"Lass","orcid":"0000-0002-5708-7632","first_name":"Michael","full_name":"Lass, Michael"},{"full_name":"Mittendorf, Robert","first_name":"Robert","last_name":"Mittendorf"},{"last_name":"Löcke","first_name":"Thomas","full_name":"Löcke, Thomas"},{"orcid":"0000-0001-5728-9982","last_name":"Plessl","first_name":"Christian","full_name":"Plessl, Christian","id":"16153"}],"date_updated":"2023-09-26T13:23:58Z","publication_status":"published","intvolume":"        10","language":[{"iso":"eng"}],"doi":"10.1145/3053687","issue":"3","publication":"ACM Transactions on Reconfigurable Technology and Systems (TRETS)","abstract":[{"text":"Branch and bound (B&B) algorithms structure the search space as a tree and eliminate infeasible solutions early by pruning subtrees that cannot lead to a valid or optimal solution. Custom hardware designs significantly accelerate the execution of these algorithms. In this article, we demonstrate a high-performance B&B implementation on FPGAs. First, we identify general elements of B&B algorithms and describe their implementation as a finite state machine. Then, we introduce workers that autonomously cooperate using work stealing to allow parallel execution and full utilization of the target FPGA. Finally, we explore advantages of instance-specific designs that target a specific problem instance to improve performance.\r\n\r\nWe evaluate our concepts by applying them to a branch and bound problem, the reconstruction of corrupted AES keys obtained from cold-boot attacks. The evaluation shows that our work stealing approach is scalable with the available resources and provides speedups proportional to the number of workers. Instance-specific designs allow us to achieve an overall speedup of 47 × compared to the fastest implementation of AES key reconstruction so far. Finally, we demonstrate how instance-specific designs can be generated just-in-time such that the provided speedups outweigh the additional time required for design synthesis.","lang":"eng"}],"file":[{"access_level":"closed","file_size":2131617,"file_name":"a24-riebler.pdf","date_updated":"2018-11-02T16:04:14Z","relation":"main_file","content_type":"application/pdf","success":1,"file_id":"5322","creator":"ups","date_created":"2018-11-02T16:04:14Z"}],"date_created":"2017-07-25T14:17:32Z","type":"journal_article","keyword":["coldboot"],"department":[{"_id":"27"},{"_id":"518"}],"status":"public","has_accepted_license":"1","page":"24:1-24:23","_id":"18","publisher":"Association for Computing Machinery (ACM)","ddc":["000"],"user_id":"15278","volume":10,"file_date_updated":"2018-11-02T16:04:14Z","citation":{"ama":"Riebler H, Lass M, Mittendorf R, Löcke T, Plessl C. Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs. <i>ACM Transactions on Reconfigurable Technology and Systems (TRETS)</i>. 2017;10(3):24:1-24:23. doi:<a href=\"https://doi.org/10.1145/3053687\">10.1145/3053687</a>","bibtex":"@article{Riebler_Lass_Mittendorf_Löcke_Plessl_2017, title={Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs}, volume={10}, DOI={<a href=\"https://doi.org/10.1145/3053687\">10.1145/3053687</a>}, number={3}, journal={ACM Transactions on Reconfigurable Technology and Systems (TRETS)}, publisher={Association for Computing Machinery (ACM)}, author={Riebler, Heinrich and Lass, Michael and Mittendorf, Robert and Löcke, Thomas and Plessl, Christian}, year={2017}, pages={24:1-24:23} }","mla":"Riebler, Heinrich, et al. “Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs.” <i>ACM Transactions on Reconfigurable Technology and Systems (TRETS)</i>, vol. 10, no. 3, Association for Computing Machinery (ACM), 2017, p. 24:1-24:23, doi:<a href=\"https://doi.org/10.1145/3053687\">10.1145/3053687</a>.","chicago":"Riebler, Heinrich, Michael Lass, Robert Mittendorf, Thomas Löcke, and Christian Plessl. “Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs.” <i>ACM Transactions on Reconfigurable Technology and Systems (TRETS)</i> 10, no. 3 (2017): 24:1-24:23. <a href=\"https://doi.org/10.1145/3053687\">https://doi.org/10.1145/3053687</a>.","short":"H. Riebler, M. Lass, R. Mittendorf, T. Löcke, C. Plessl, ACM Transactions on Reconfigurable Technology and Systems (TRETS) 10 (2017) 24:1-24:23.","apa":"Riebler, H., Lass, M., Mittendorf, R., Löcke, T., &#38; Plessl, C. (2017). Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs. <i>ACM Transactions on Reconfigurable Technology and Systems (TRETS)</i>, <i>10</i>(3), 24:1-24:23. <a href=\"https://doi.org/10.1145/3053687\">https://doi.org/10.1145/3053687</a>","ieee":"H. Riebler, M. Lass, R. Mittendorf, T. Löcke, and C. Plessl, “Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs,” <i>ACM Transactions on Reconfigurable Technology and Systems (TRETS)</i>, vol. 10, no. 3, p. 24:1-24:23, 2017, doi: <a href=\"https://doi.org/10.1145/3053687\">10.1145/3053687</a>."},"quality_controlled":"1","project":[{"grant_number":"160364472","_id":"1","name":"SFB 901"},{"_id":"4","name":"SFB 901 - Project Area C"},{"name":"SFB 901 - Subproject C2","_id":"14","grant_number":"160364472"},{"_id":"34","grant_number":"610996","name":"Self-Adaptive Virtualisation-Aware High-Performance/Low-Energy Heterogeneous System Architectures"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"citation":{"apa":"Kenter, T., Förstner, J., &#38; Plessl, C. (2017). Flexible FPGA design for FDTD using OpenCL. <i>Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)</i>. <a href=\"https://doi.org/10.23919/FPL.2017.8056844\">https://doi.org/10.23919/FPL.2017.8056844</a>","ieee":"T. Kenter, J. Förstner, and C. Plessl, “Flexible FPGA design for FDTD using OpenCL,” 2017, doi: <a href=\"https://doi.org/10.23919/FPL.2017.8056844\">10.23919/FPL.2017.8056844</a>.","short":"T. Kenter, J. Förstner, C. Plessl, in: Proc. Int. Conf. on Field Programmable Logic and Applications (FPL), IEEE, 2017.","chicago":"Kenter, Tobias, Jens Förstner, and Christian Plessl. “Flexible FPGA Design for FDTD Using OpenCL.” In <i>Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)</i>. IEEE, 2017. <a href=\"https://doi.org/10.23919/FPL.2017.8056844\">https://doi.org/10.23919/FPL.2017.8056844</a>.","mla":"Kenter, Tobias, et al. “Flexible FPGA Design for FDTD Using OpenCL.” <i>Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)</i>, IEEE, 2017, doi:<a href=\"https://doi.org/10.23919/FPL.2017.8056844\">10.23919/FPL.2017.8056844</a>.","ama":"Kenter T, Förstner J, Plessl C. Flexible FPGA design for FDTD using OpenCL. In: <i>Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)</i>. IEEE; 2017. doi:<a href=\"https://doi.org/10.23919/FPL.2017.8056844\">10.23919/FPL.2017.8056844</a>","bibtex":"@inproceedings{Kenter_Förstner_Plessl_2017, title={Flexible FPGA design for FDTD using OpenCL}, DOI={<a href=\"https://doi.org/10.23919/FPL.2017.8056844\">10.23919/FPL.2017.8056844</a>}, booktitle={Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)}, publisher={IEEE}, author={Kenter, Tobias and Förstner, Jens and Plessl, Christian}, year={2017} }"},"file_date_updated":"2018-11-02T15:02:28Z","project":[{"grant_number":"160364472","_id":"1","name":"SFB 901"},{"_id":"4","name":"SFB 901 - Project Area C"},{"name":"SFB 901 - Subproject C2","_id":"14","grant_number":"160364472"},{"_id":"33","grant_number":"01|H16005A","name":"HighPerMeshes"},{"name":"Performance and Efficiency in HPC with Custom Computing","grant_number":"PL 595/2-1 / 320898746","_id":"32"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"quality_controlled":"1","status":"public","has_accepted_license":"1","_id":"1592","publisher":"IEEE","ddc":["000"],"user_id":"15278","publication":"Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)","abstract":[{"text":"Compared to classical HDL designs, generating FPGA with high-level synthesis from an OpenCL specification promises easier exploration of different design alternatives and, through ready-to-use infrastructure and common abstractions for host and memory interfaces, easier portability between different FPGA families. In this work, we evaluate the extent of this promise. To this end, we present a parameterized FDTD implementation for photonic microcavity simulations. Our design can trade-off different forms of parallelism and works for two independent OpenCL-based FPGA design flows. Hence, we can target FPGAs from different vendors and different FPGA families. We describe how we used pre-processor macros to achieve this flexibility and to work around different shortcomings of the current tools. Choosing the right design configurations, we are able to present two extremely competitive solutions for very different FPGA targets, reaching up to 172 GFLOPS sustained performance. With the portability and flexibility demonstrated, code developers not only avoid vendor lock-in, but can even make best use of real trade-offs between different architectures.","lang":"eng"}],"date_created":"2018-03-22T11:10:23Z","file":[{"file_id":"5291","content_type":"application/pdf","success":1,"file_name":"08056844.pdf","access_level":"closed","file_size":230235,"relation":"main_file","date_updated":"2018-11-02T15:02:28Z","date_created":"2018-11-02T15:02:28Z","creator":"ups"}],"department":[{"_id":"27"},{"_id":"518"},{"_id":"61"}],"type":"conference","keyword":["tet_topic_hpc"],"author":[{"full_name":"Kenter, Tobias","last_name":"Kenter","first_name":"Tobias","id":"3145"},{"orcid":"0000-0001-7059-9862","first_name":"Jens","last_name":"Förstner","full_name":"Förstner, Jens","id":"158"},{"id":"16153","full_name":"Plessl, Christian","first_name":"Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl"}],"year":"2017","title":"Flexible FPGA design for FDTD using OpenCL","date_updated":"2023-09-26T13:24:38Z","language":[{"iso":"eng"}],"doi":"10.23919/FPL.2017.8056844"},{"oa":"1","external_id":{"isi":["000394873300001"]},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"quality_controlled":"1","isi":"1","citation":{"mla":"Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” <i>Advances in Materials Science and Engineering</i>, vol. 2017, 3981317, Hindawi, 2017, doi:<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>.","ama":"Schmidt F, Landmann M, Rauls E, et al. Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. <i>Advances in Materials Science and Engineering</i>. 2017;2017. doi:<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>","bibtex":"@article{Schmidt_Landmann_Rauls_Argiolas_Sanna_Schmidt_Schindlmayr_2017, title={Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory}, volume={2017}, DOI={<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>}, number={3981317}, journal={Advances in Materials Science and Engineering}, publisher={Hindawi}, author={Schmidt, Falko and Landmann, Marc and Rauls, Eva and Argiolas, Nicola and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2017} }","apa":"Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W. G., &#38; Schindlmayr, A. (2017). Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. <i>Advances in Materials Science and Engineering</i>, <i>2017</i>, Article 3981317. <a href=\"https://doi.org/10.1155/2017/3981317\">https://doi.org/10.1155/2017/3981317</a>","ieee":"F. Schmidt <i>et al.</i>, “Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory,” <i>Advances in Materials Science and Engineering</i>, vol. 2017, Art. no. 3981317, 2017, doi: <a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>.","chicago":"Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” <i>Advances in Materials Science and Engineering</i> 2017 (2017). <a href=\"https://doi.org/10.1155/2017/3981317\">https://doi.org/10.1155/2017/3981317</a>.","short":"F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017)."},"file_date_updated":"2020-08-30T14:37:31Z","volume":2017,"ddc":["530"],"user_id":"16199","_id":"10023","publisher":"Hindawi","has_accepted_license":"1","status":"public","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"type":"journal_article","date_created":"2019-05-29T07:48:32Z","file":[{"file_id":"18538","content_type":"application/pdf","title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","file_name":"3981317.pdf","access_level":"open_access","file_size":985948,"relation":"main_file","date_updated":"2020-08-30T14:37:31Z","date_created":"2020-08-28T09:27:19Z","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","creator":"schindlm"}],"abstract":[{"text":"We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of KNbO3. Band-structure calculations using a HSE-type hybrid functional further indicate significant near degeneracies of band-edge states in all phases which are expected to be relevant for the optical response of the material.","lang":"eng"}],"publication":"Advances in Materials Science and Engineering","doi":"10.1155/2017/3981317","language":[{"iso":"eng"}],"article_number":"3981317","intvolume":"      2017","article_type":"original","date_updated":"2025-12-05T09:58:11Z","publication_status":"published","author":[{"last_name":"Schmidt","first_name":"Falko","orcid":"0000-0002-5071-5528","full_name":"Schmidt, Falko","id":"35251"},{"last_name":"Landmann","first_name":"Marc","full_name":"Landmann, Marc"},{"full_name":"Rauls, Eva","last_name":"Rauls","first_name":"Eva"},{"first_name":"Nicola","last_name":"Argiolas","full_name":"Argiolas, Nicola"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X"}],"publication_identifier":{"issn":["1687-8434"],"eissn":["1687-8442"]},"title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","year":"2017"},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-09-19T13:58:49Z","issue":"25","publication":"Optics Express","doi":"10.1364/oe.25.031056","language":[{"iso":"eng"}],"article_number":"31056","intvolume":"        25","date_updated":"2025-12-05T10:03:13Z","publication_status":"published","publication_identifier":{"issn":["1094-4087"]},"author":[{"first_name":"Przemyslaw","last_name":"Lewandowski","full_name":"Lewandowski, Przemyslaw"},{"full_name":"Luk, Samuel M. H.","first_name":"Samuel M. H.","last_name":"Luk"},{"full_name":"Chan, Chris K. P.","last_name":"Chan","first_name":"Chris K. P."},{"first_name":"P. T.","last_name":"Leung","full_name":"Leung, P. T."},{"full_name":"Kwong, N. H.","first_name":"N. H.","last_name":"Kwong"},{"full_name":"Binder, Rolf","last_name":"Binder","first_name":"Rolf"},{"full_name":"Schumacher, Stefan","first_name":"Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951","id":"27271"}],"year":"2017","title":"Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"ama":"Lewandowski P, Luk SMH, Chan CKP, et al. Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid. <i>Optics Express</i>. 2017;25(25). doi:<a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>","bibtex":"@article{Lewandowski_Luk_Chan_Leung_Kwong_Binder_Schumacher_2017, title={Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid}, volume={25}, DOI={<a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>}, number={2531056}, journal={Optics Express}, author={Lewandowski, Przemyslaw and Luk, Samuel M. H. and Chan, Chris K. P. and Leung, P. T. and Kwong, N. H. and Binder, Rolf and Schumacher, Stefan}, year={2017} }","mla":"Lewandowski, Przemyslaw, et al. “Directional Optical Switching and Transistor Functionality Using Optical Parametric Oscillation in a Spinor Polariton Fluid.” <i>Optics Express</i>, vol. 25, no. 25, 31056, 2017, doi:<a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>.","short":"P. Lewandowski, S.M.H. Luk, C.K.P. Chan, P.T. Leung, N.H. Kwong, R. Binder, S. Schumacher, Optics Express 25 (2017).","chicago":"Lewandowski, Przemyslaw, Samuel M. H. Luk, Chris K. P. Chan, P. T. Leung, N. H. Kwong, Rolf Binder, and Stefan Schumacher. “Directional Optical Switching and Transistor Functionality Using Optical Parametric Oscillation in a Spinor Polariton Fluid.” <i>Optics Express</i> 25, no. 25 (2017). <a href=\"https://doi.org/10.1364/oe.25.031056\">https://doi.org/10.1364/oe.25.031056</a>.","apa":"Lewandowski, P., Luk, S. M. H., Chan, C. K. P., Leung, P. T., Kwong, N. H., Binder, R., &#38; Schumacher, S. (2017). Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid. <i>Optics Express</i>, <i>25</i>(25), Article 31056. <a href=\"https://doi.org/10.1364/oe.25.031056\">https://doi.org/10.1364/oe.25.031056</a>","ieee":"P. Lewandowski <i>et al.</i>, “Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid,” <i>Optics Express</i>, vol. 25, no. 25, Art. no. 31056, 2017, doi: <a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>."},"volume":25,"user_id":"16199","_id":"13353","status":"public"},{"citation":{"chicago":"Luk, S. M. H., N. H. Kwong, P. Lewandowski, Stefan Schumacher, and R. Binder. “Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid.” <i>Physical Review Letters</i> 119, no. 11 (2017). <a href=\"https://doi.org/10.1103/physrevlett.119.113903\">https://doi.org/10.1103/physrevlett.119.113903</a>.","short":"S.M.H. Luk, N.H. Kwong, P. Lewandowski, S. Schumacher, R. Binder, Physical Review Letters 119 (2017).","apa":"Luk, S. M. H., Kwong, N. H., Lewandowski, P., Schumacher, S., &#38; Binder, R. (2017). Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid. <i>Physical Review Letters</i>, <i>119</i>(11). <a href=\"https://doi.org/10.1103/physrevlett.119.113903\">https://doi.org/10.1103/physrevlett.119.113903</a>","ieee":"S. M. H. Luk, N. H. Kwong, P. Lewandowski, S. Schumacher, and R. 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The dielectric functions are calculated within time-dependent density-functional theory, and a model long-range contribution is employed for the exchange-correlation kernel in order to account for the electron-hole binding. Our study focuses on the influence of substitutional titanium atoms on lithium sites. We show that an increasing titanium concentration enhances the values of the refractive indices and the reflectivity.","lang":"eng"}],"issue":"3","publication":"Physical Review Materials"},{"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-20T12:14:02Z","publication":"The Journal of Physical Chemistry C","doi":"10.1021/acs.jpcc.6b09935","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2025-12-05T10:09:30Z","intvolume":"       121","title":"X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization","year":"2017","author":[{"id":"26687","first_name":"Hazem","last_name":"Aldahhak","full_name":"Aldahhak, Hazem"},{"last_name":"Paszkiewicz","first_name":"M.","full_name":"Paszkiewicz, M."},{"first_name":"F.","last_name":"Allegretti","full_name":"Allegretti, F."},{"last_name":"Duncan","first_name":"D. 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G., Müllegger, S., Schöfberger, W., Klappenberger, F., Rauls, E., &#38; Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. <i>The Journal of Physical Chemistry C</i>, <i>121</i>, 2192–2200. <a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">https://doi.org/10.1021/acs.jpcc.6b09935</a>","short":"H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.","chicago":"Aldahhak, Hazem, M. Paszkiewicz, F. Allegretti, D. A. Duncan, S. Tebi, P. S. Deimel, P. 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Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. <i>The Journal of Physical Chemistry Letters</i>. 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Schmidt, “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing,” <i>The Journal of Physical Chemistry Letters</i>, pp. 727–732, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">10.1021/acs.jpclett.6b02989</a>.","apa":"Nozaki, D., Lücke, A., &#38; Schmidt, W. G. (2017). Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. <i>The Journal of Physical Chemistry Letters</i>, 727–732. <a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">https://doi.org/10.1021/acs.jpclett.6b02989</a>"},"publication":"The Journal of Physical Chemistry Letters","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"status":"public","_id":"13425","funded_apc":"1","volume":95,"user_id":"16199","citation":{"apa":"Rohrmüller, M., Schmidt, W. G., &#38; Gerstmann, U. (2017). Electron paramagnetic resonance calculations for hydrogenated Si surfaces. <i>Physical Review B</i>, <i>95</i>(12). <a href=\"https://doi.org/10.1103/physrevb.95.125310\">https://doi.org/10.1103/physrevb.95.125310</a>","ieee":"M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance calculations for hydrogenated Si surfaces,” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi: <a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>.","short":"M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).","chicago":"Rohrmüller, M., Wolf Gero Schmidt, and Uwe Gerstmann. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” <i>Physical Review B</i> 95, no. 12 (2017). <a href=\"https://doi.org/10.1103/physrevb.95.125310\">https://doi.org/10.1103/physrevb.95.125310</a>.","mla":"Rohrmüller, M., et al. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>.","ama":"Rohrmüller M, Schmidt WG, Gerstmann U. Electron paramagnetic resonance calculations for hydrogenated Si surfaces. <i>Physical Review B</i>. 2017;95(12). doi:<a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>","bibtex":"@article{Rohrmüller_Schmidt_Gerstmann_2017, title={Electron paramagnetic resonance calculations for hydrogenated Si surfaces}, volume={95}, DOI={<a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>}, number={12}, journal={Physical Review B}, author={Rohrmüller, M. and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2017} }"},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"author":[{"first_name":"M.","last_name":"Rohrmüller","full_name":"Rohrmüller, M."},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"},{"full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe","last_name":"Gerstmann","id":"171"}],"year":"2017","title":"Electron paramagnetic resonance calculations for hydrogenated Si surfaces","intvolume":"        95","publication_status":"published","date_updated":"2025-12-05T10:08:55Z","language":[{"iso":"eng"}],"doi":"10.1103/physrevb.95.125310","issue":"12","publication":"Physical Review B","date_created":"2019-09-20T12:15:36Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"type":"journal_article"},{"doi":"10.1103/PhysRevMaterials.1.054406","article_number":"054406","language":[{"iso":"eng"}],"date_updated":"2025-12-05T10:14:23Z","publication_status":"published","intvolume":"         1","article_type":"original","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","year":"2017","author":[{"full_name":"Friedrich, Michael","first_name":"Michael","last_name":"Friedrich"},{"id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"}],"publication_identifier":{"eissn":["2475-9953"]},"type":"journal_article","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"27"}],"file":[{"description":"© 2017 American Physical Society","date_created":"2020-08-27T19:43:49Z","creator":"schindlm","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","content_type":"application/pdf","file_id":"18468","date_updated":"2020-08-30T14:38:50Z","relation":"main_file","file_size":1417182,"access_level":"open_access","file_name":"PhysRevMaterials.1.054406.pdf"}],"date_created":"2019-09-20T11:54:25Z","abstract":[{"lang":"eng","text":"The optical properties of congruent lithium niobate are analyzed from first principles. The dielectric function of the material is calculated within time-dependent density-functional theory. The effects of isolated intrinsic defects and defect pairs, including the NbLi4+ antisite and the NbLi4+−NbNb4+ pair, commonly addressed as a bound polaron and bipolaron, respectively, are discussed in detail. In addition, we present further possible realizations of polaronic and bipolaronic systems. The absorption feature around 1.64 eV, ascribed to small bound polarons [O. F. Schirmer et al., J. Phys.: Condens. Matter 21, 123201 (2009)], is nicely reproduced within these models. Among the investigated defects, we find that the presence of bipolarons at bound interstitial-vacancy pairs NbV−VLi can best explain the experimentally observed broad absorption band at 2.5 eV. Our results provide a microscopic model for the observed optical spectra and suggest that, besides NbLi antisites and Nb and Li vacancies, Nb interstitials are also formed in congruent lithium-niobate samples."}],"issue":"5","publication":"Physical Review Materials","ddc":["530"],"user_id":"16199","volume":1,"publisher":"American Physical Society","_id":"13416","has_accepted_license":"1","status":"public","oa":"1","external_id":{"isi":["000416586100003"]},"quality_controlled":"1","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B3","_id":"68"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"file_date_updated":"2020-08-30T14:38:50Z","isi":"1","citation":{"ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>. 2017;1(5). doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>}, number={5054406}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2017} }","mla":"Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>, vol. 1, no. 5, 054406, American Physical Society, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>.","chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i> 1, no. 5 (2017). <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).","apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., &#38; Sanna, S. (2017). Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>, <i>1</i>(5), Article 054406. <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>","ieee":"M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory,” <i>Physical Review Materials</i>, vol. 1, no. 5, Art. no. 054406, 2017, doi: <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>."}},{"publication":"Nature","date_created":"2019-09-20T12:01:03Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"title":"Optically excited structural transition in atomic wires on surfaces at the quantum limit","year":"2017","publication_identifier":{"issn":["0028-0836","1476-4687"]},"author":[{"full_name":"Frigge, T.","last_name":"Frigge","first_name":"T."},{"full_name":"Hafke, B.","first_name":"B.","last_name":"Hafke"},{"full_name":"Witte, T.","first_name":"T.","last_name":"Witte"},{"full_name":"Krenzer, B.","first_name":"B.","last_name":"Krenzer"},{"full_name":"Streubühr, C.","last_name":"Streubühr","first_name":"C."},{"full_name":"Samad Syed, A.","first_name":"A.","last_name":"Samad Syed"},{"first_name":"V.","last_name":"Mikšić Trontl","full_name":"Mikšić Trontl, V."},{"last_name":"Avigo","first_name":"I.","full_name":"Avigo, I."},{"full_name":"Zhou, P.","first_name":"P.","last_name":"Zhou"},{"full_name":"Ligges, M.","last_name":"Ligges","first_name":"M."},{"last_name":"von der Linde","first_name":"D.","full_name":"von der Linde, D."},{"last_name":"Bovensiepen","first_name":"U.","full_name":"Bovensiepen, U."},{"first_name":"M.","last_name":"Horn-von Hoegen","full_name":"Horn-von Hoegen, M."},{"last_name":"Wippermann","first_name":"S.","full_name":"Wippermann, S."},{"last_name":"Lücke","first_name":"A.","full_name":"Lücke, A."},{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","id":"468"}],"date_updated":"2025-12-05T10:12:52Z","publication_status":"published","intvolume":"       544","language":[{"iso":"eng"}],"doi":"10.1038/nature21432","citation":{"ama":"Frigge T, Hafke B, Witte T, et al. Optically excited structural transition in atomic wires on surfaces at the quantum limit. <i>Nature</i>. 2017;544:207-211. doi:<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>","short":"T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen, M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt, Nature 544 (2017) 207–211.","chicago":"Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” <i>Nature</i> 544 (2017): 207–11. <a href=\"https://doi.org/10.1038/nature21432\">https://doi.org/10.1038/nature21432</a>.","bibtex":"@article{Frigge_Hafke_Witte_Krenzer_Streubühr_Samad Syed_Mikšić Trontl_Avigo_Zhou_Ligges_et al._2017, title={Optically excited structural transition in atomic wires on surfaces at the quantum limit}, volume={544}, DOI={<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>}, journal={Nature}, author={Frigge, T. and Hafke, B. and Witte, T. and Krenzer, B. and Streubühr, C. and Samad Syed, A. and Mikšić Trontl, V. and Avigo, I. and Zhou, P. and Ligges, M. and et al.}, year={2017}, pages={207–211} }","apa":"Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A., Mikšić Trontl, V., Avigo, I., Zhou, P., Ligges, M., von der Linde, D., Bovensiepen, U., Horn-von Hoegen, M., Wippermann, S., Lücke, A., Sanna, S., Gerstmann, U., &#38; Schmidt, W. G. (2017). Optically excited structural transition in atomic wires on surfaces at the quantum limit. <i>Nature</i>, <i>544</i>, 207–211. <a href=\"https://doi.org/10.1038/nature21432\">https://doi.org/10.1038/nature21432</a>","mla":"Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” <i>Nature</i>, vol. 544, 2017, pp. 207–11, doi:<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>.","ieee":"T. Frigge <i>et al.</i>, “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” <i>Nature</i>, vol. 544, pp. 207–211, 2017, doi: <a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","page":"207-211","_id":"13419","funded_apc":"1","user_id":"16199","volume":544},{"status":"public","volume":95,"user_id":"16199","_id":"13421","funded_apc":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B1","_id":"66"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"citation":{"bibtex":"@article{Landmann_Rauls_Schmidt_2017, title={Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites}, volume={95}, DOI={<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>}, number={15}, journal={Physical Review B}, author={Landmann, M. and Rauls, E. and Schmidt, Wolf Gero}, year={2017} }","ama":"Landmann M, Rauls E, Schmidt WG. Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. <i>Physical Review B</i>. 2017;95(15). doi:<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>","mla":"Landmann, M., et al. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” <i>Physical Review B</i>, vol. 95, no. 15, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>.","chicago":"Landmann, M., E. 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