[{"citation":{"ieee":"I. Majumdar et al., “Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study,” Applied Surface Science, vol. 538, Art. no. 148085, 2020, doi: 10.1016/j.apsusc.2020.148085.","short":"I. Majumdar, S.K. Sahoo, V. Parvan, H. Mirhosseini, B. Chacko, Y. Wang, D. Greiner, T. Kühne, R. Schlatmann, I. Lauermann, Applied Surface Science 538 (2020).","chicago":"Majumdar, I., S.K. Sahoo, V. Parvan, Hossein Mirhosseini, B. Chacko, Y. Wang, D. Greiner, Thomas Kühne, R. Schlatmann, and I. Lauermann. “Effects of KF and RbF Treatments on Cu(In,Ga)Se2-Based Solar Cells: A Combined Photoelectron Spectroscopy and DFT Study.” Applied Surface Science 538 (2020). https://doi.org/10.1016/j.apsusc.2020.148085.","bibtex":"@article{Majumdar_Sahoo_Parvan_Mirhosseini_Chacko_Wang_Greiner_Kühne_Schlatmann_Lauermann_2020, title={Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study}, volume={538}, DOI={10.1016/j.apsusc.2020.148085}, number={148085}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={Majumdar, I. and Sahoo, S.K. and Parvan, V. and Mirhosseini, Hossein and Chacko, B. and Wang, Y. and Greiner, D. and Kühne, Thomas and Schlatmann, R. and Lauermann, I.}, year={2020} }","ama":"Majumdar I, Sahoo SK, Parvan V, et al. Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study. Applied Surface Science. 2020;538. doi:10.1016/j.apsusc.2020.148085","apa":"Majumdar, I., Sahoo, S. K., Parvan, V., Mirhosseini, H., Chacko, B., Wang, Y., Greiner, D., Kühne, T., Schlatmann, R., & Lauermann, I. (2020). Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study. Applied Surface Science, 538, Article 148085. https://doi.org/10.1016/j.apsusc.2020.148085","mla":"Majumdar, I., et al. “Effects of KF and RbF Treatments on Cu(In,Ga)Se2-Based Solar Cells: A Combined Photoelectron Spectroscopy and DFT Study.” Applied Surface Science, vol. 538, 148085, Elsevier BV, 2020, doi:10.1016/j.apsusc.2020.148085."},"user_id":"71051","keyword":["Surfaces","Coatings and Films","Condensed Matter Physics","Surfaces and Interfaces","General Physics and Astronomy","General Chemistry"],"publication_status":"published","department":[{"_id":"613"}],"title":"Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study","author":[{"full_name":"Majumdar, I.","first_name":"I.","last_name":"Majumdar"},{"first_name":"S.K.","full_name":"Sahoo, S.K.","last_name":"Sahoo"},{"last_name":"Parvan","first_name":"V.","full_name":"Parvan, V."},{"last_name":"Mirhosseini","id":"71051","full_name":"Mirhosseini, Hossein","first_name":"Hossein","orcid":"0000-0001-6179-1545"},{"first_name":"B.","full_name":"Chacko, B.","last_name":"Chacko"},{"full_name":"Wang, Y.","first_name":"Y.","last_name":"Wang"},{"full_name":"Greiner, D.","first_name":"D.","last_name":"Greiner"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"},{"full_name":"Schlatmann, R.","first_name":"R.","last_name":"Schlatmann"},{"last_name":"Lauermann","full_name":"Lauermann, I.","first_name":"I."}],"intvolume":" 538","doi":"10.1016/j.apsusc.2020.148085","_id":"33646","volume":538,"article_number":"148085","date_updated":"2022-10-10T08:13:14Z","publication":"Applied Surface Science","date_created":"2022-10-10T08:12:36Z","publisher":"Elsevier BV","year":"2020","type":"journal_article","publication_identifier":{"issn":["0169-4332"]},"language":[{"iso":"eng"}],"status":"public"},{"doi":"10.1016/j.carbon.2020.10.047","title":"Guanine condensates as covalent materials and the concept of cryptopores","user_id":"71051","keyword":["General Chemistry","General Materials Science"],"type":"journal_article","publication":"Carbon","page":"497-505","volume":172,"intvolume":" 172","author":[{"full_name":"Kossmann, Janina","first_name":"Janina","last_name":"Kossmann"},{"first_name":"Diana","full_name":"Piankova, Diana","last_name":"Piankova"},{"first_name":"Nadezda V.","full_name":"Tarakina, Nadezda V.","last_name":"Tarakina"},{"full_name":"Heske, Julian Joachim","first_name":"Julian Joachim","last_name":"Heske","id":"53238"},{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"},{"last_name":"Schmidt","first_name":"Johannes","full_name":"Schmidt, Johannes"},{"full_name":"Antonietti, Markus","first_name":"Markus","last_name":"Antonietti"},{"last_name":"López-Salas","first_name":"Nieves","full_name":"López-Salas, Nieves"}],"department":[{"_id":"613"}],"citation":{"bibtex":"@article{Kossmann_Piankova_Tarakina_Heske_Kühne_Schmidt_Antonietti_López-Salas_2020, title={Guanine condensates as covalent materials and the concept of cryptopores}, volume={172}, DOI={10.1016/j.carbon.2020.10.047}, journal={Carbon}, publisher={Elsevier BV}, author={Kossmann, Janina and Piankova, Diana and Tarakina, Nadezda V. and Heske, Julian Joachim and Kühne, Thomas and Schmidt, Johannes and Antonietti, Markus and López-Salas, Nieves}, year={2020}, pages={497–505} }","ama":"Kossmann J, Piankova D, Tarakina NV, et al. Guanine condensates as covalent materials and the concept of cryptopores. Carbon. 2020;172:497-505. doi:10.1016/j.carbon.2020.10.047","apa":"Kossmann, J., Piankova, D., Tarakina, N. V., Heske, J. J., Kühne, T., Schmidt, J., Antonietti, M., & López-Salas, N. (2020). Guanine condensates as covalent materials and the concept of cryptopores. Carbon, 172, 497–505. https://doi.org/10.1016/j.carbon.2020.10.047","mla":"Kossmann, Janina, et al. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon, vol. 172, Elsevier BV, 2020, pp. 497–505, doi:10.1016/j.carbon.2020.10.047.","ieee":"J. Kossmann et al., “Guanine condensates as covalent materials and the concept of cryptopores,” Carbon, vol. 172, pp. 497–505, 2020, doi: 10.1016/j.carbon.2020.10.047.","short":"J. Kossmann, D. Piankova, N.V. Tarakina, J.J. Heske, T. Kühne, J. Schmidt, M. Antonietti, N. López-Salas, Carbon 172 (2020) 497–505.","chicago":"Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” Carbon 172 (2020): 497–505. https://doi.org/10.1016/j.carbon.2020.10.047."},"publication_status":"published","year":"2020","publication_identifier":{"issn":["0008-6223"]},"language":[{"iso":"eng"}],"status":"public","date_created":"2022-10-10T08:13:31Z","publisher":"Elsevier BV","date_updated":"2022-10-10T08:13:47Z","_id":"33647"},{"_id":"41024","date_updated":"2023-01-31T08:23:35Z","publisher":"AIP Publishing","date_created":"2023-01-30T17:40:53Z","status":"public","language":[{"iso":"eng"}],"publication_identifier":{"issn":["2329-7778"]},"year":"2020","publication_status":"published","citation":{"bibtex":"@article{Gujt_Zimmer_Zysk_Süß_Felser_Bauer_Kühne_2020, title={Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction}, volume={7}, DOI={10.1063/4.0000008}, number={3034101}, journal={Structural Dynamics}, publisher={AIP Publishing}, author={Gujt, Jure and Zimmer, Peter and Zysk, Frederik and Süß, Vicky and Felser, Claudia and Bauer, Matthias and Kühne, Thomas}, year={2020} }","mla":"Gujt, Jure, et al. “Water Structure near the Surface of Weyl Semimetals as Catalysts in Photocatalytic Proton Reduction.” Structural Dynamics, vol. 7, no. 3, 034101, AIP Publishing, 2020, doi:10.1063/4.0000008.","short":"J. Gujt, P. Zimmer, F. Zysk, V. Süß, C. Felser, M. Bauer, T. Kühne, Structural Dynamics 7 (2020).","ama":"Gujt J, Zimmer P, Zysk F, et al. Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction. Structural Dynamics. 2020;7(3). doi:10.1063/4.0000008","apa":"Gujt, J., Zimmer, P., Zysk, F., Süß, V., Felser, C., Bauer, M., & Kühne, T. (2020). Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction. Structural Dynamics, 7(3), Article 034101. https://doi.org/10.1063/4.0000008","ieee":"J. Gujt et al., “Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction,” Structural Dynamics, vol. 7, no. 3, Art. no. 034101, 2020, doi: 10.1063/4.0000008.","chicago":"Gujt, Jure, Peter Zimmer, Frederik Zysk, Vicky Süß, Claudia Felser, Matthias Bauer, and Thomas Kühne. “Water Structure near the Surface of Weyl Semimetals as Catalysts in Photocatalytic Proton Reduction.” Structural Dynamics 7, no. 3 (2020). https://doi.org/10.1063/4.0000008."},"department":[{"_id":"35"},{"_id":"306"}],"author":[{"last_name":"Gujt","first_name":"Jure","full_name":"Gujt, Jure"},{"full_name":"Zimmer, Peter","first_name":"Peter","last_name":"Zimmer"},{"id":"14757","last_name":"Zysk","first_name":"Frederik","full_name":"Zysk, Frederik"},{"first_name":"Vicky","full_name":"Süß, Vicky","last_name":"Süß"},{"first_name":"Claudia","full_name":"Felser, Claudia","last_name":"Felser"},{"id":"47241","last_name":"Bauer","first_name":"Matthias","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076"},{"last_name":"Kühne","id":"49079","first_name":"Thomas","full_name":"Kühne, Thomas"}],"intvolume":" 7","volume":7,"issue":"3","article_number":"034101","publication":"Structural Dynamics","type":"journal_article","keyword":["Spectroscopy","Condensed Matter Physics","Instrumentation","Radiation"],"user_id":"27611","title":"Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction","doi":"10.1063/4.0000008"},{"title":"CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations","file":[{"date_updated":"2020-05-25T15:21:56Z","relation":"main_file","success":1,"file_size":4887650,"file_name":"5.0007045.pdf","creator":"lass","date_created":"2020-05-25T15:21:56Z","file_id":"17061","content_type":"application/pdf","access_level":"closed"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"grant_number":"PL 595/2-1 / 320898746","name":"Performance and Efficiency in HPC with Custom Computing","_id":"32"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"has_accepted_license":"1","abstract":[{"text":"CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-theart ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.","lang":"eng"}],"doi":"10.1063/5.0007045","user_id":"75963","oa":"1","main_file_link":[{"url":"https://aip.scitation.org/doi/pdf/10.1063/5.0007045?download=true","open_access":"1"}],"external_id":{"arxiv":["2003.03868"]},"quality_controlled":"1","ddc":["540"],"publication":"The Journal of Chemical Physics","type":"journal_article","volume":152,"article_number":"194103","issue":"19","author":[{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"},{"full_name":"Iannuzzi, Marcella","first_name":"Marcella","last_name":"Iannuzzi"},{"last_name":"Ben","first_name":"Mauro Del","full_name":"Ben, Mauro Del"},{"first_name":"Vladimir V.","full_name":"Rybkin, Vladimir V.","last_name":"Rybkin"},{"last_name":"Seewald","full_name":"Seewald, Patrick","first_name":"Patrick"},{"last_name":"Stein","full_name":"Stein, Frederick","first_name":"Frederick"},{"last_name":"Laino","full_name":"Laino, Teodoro","first_name":"Teodoro"},{"first_name":"Rustam Z.","full_name":"Khaliullin, Rustam Z.","last_name":"Khaliullin"},{"last_name":"Schütt","full_name":"Schütt, Ole","first_name":"Ole"},{"last_name":"Schiffmann","first_name":"Florian","full_name":"Schiffmann, Florian"},{"last_name":"Golze","first_name":"Dorothea","full_name":"Golze, Dorothea"},{"last_name":"Wilhelm","full_name":"Wilhelm, Jan","first_name":"Jan"},{"first_name":"Sergey","full_name":"Chulkov, Sergey","last_name":"Chulkov"},{"first_name":"Mohammad Hossein Bani-Hashemian","full_name":"Mohammad Hossein Bani-Hashemian, Mohammad Hossein Bani-Hashemian","last_name":"Mohammad Hossein Bani-Hashemian"},{"last_name":"Weber","full_name":"Weber, Valéry","first_name":"Valéry"},{"last_name":"Borstnik","first_name":"Urban","full_name":"Borstnik, Urban"},{"full_name":"Taillefumier, Mathieu","first_name":"Mathieu","last_name":"Taillefumier"},{"last_name":"Jakobovits","full_name":"Jakobovits, Alice Shoshana","first_name":"Alice Shoshana"},{"first_name":"Alfio","full_name":"Lazzaro, Alfio","last_name":"Lazzaro"},{"full_name":"Pabst, Hans","first_name":"Hans","last_name":"Pabst"},{"full_name":"Müller, Tiziano","first_name":"Tiziano","last_name":"Müller"},{"orcid":"0000-0002-6268-539","full_name":"Schade, Robert","first_name":"Robert","id":"75963","last_name":"Schade"},{"first_name":"Manuel","full_name":"Guidon, Manuel","last_name":"Guidon"},{"first_name":"Samuel","full_name":"Andermatt, Samuel","last_name":"Andermatt"},{"first_name":"Nico","full_name":"Holmberg, Nico","last_name":"Holmberg"},{"last_name":"Schenter","first_name":"Gregory K.","full_name":"Schenter, Gregory K."},{"full_name":"Hehn, Anna","first_name":"Anna","last_name":"Hehn"},{"last_name":"Bussy","full_name":"Bussy, Augustin","first_name":"Augustin"},{"full_name":"Belleflamme, Fabian","first_name":"Fabian","last_name":"Belleflamme"},{"full_name":"Tabacchi, Gloria","first_name":"Gloria","last_name":"Tabacchi"},{"full_name":"Glöß, Andreas","first_name":"Andreas","last_name":"Glöß"},{"orcid":"0000-0002-5708-7632","id":"24135","last_name":"Lass","full_name":"Lass, Michael","first_name":"Michael"},{"first_name":"Iain","full_name":"Bethune, Iain","last_name":"Bethune"},{"last_name":"Mundy","first_name":"Christopher J.","full_name":"Mundy, Christopher J."},{"first_name":"Christian","full_name":"Plessl, Christian","id":"16153","last_name":"Plessl","orcid":"0000-0001-5728-9982"},{"full_name":"Watkins, Matt","first_name":"Matt","last_name":"Watkins"},{"full_name":"VandeVondele, Joost","first_name":"Joost","last_name":"VandeVondele"},{"first_name":"Matthias","full_name":"Krack, Matthias","last_name":"Krack"},{"first_name":"Jürg","full_name":"Hutter, Jürg","last_name":"Hutter"}],"intvolume":" 152","citation":{"chicago":"Kühne, Thomas, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics 152, no. 19 (2020). https://doi.org/10.1063/5.0007045.","ieee":"T. Kühne et al., “CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” The Journal of Chemical Physics, vol. 152, no. 19, Art. no. 194103, 2020, doi: 10.1063/5.0007045.","ama":"Kühne T, Iannuzzi M, Ben MD, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics. 2020;152(19). doi:10.1063/5.0007045","apa":"Kühne, T., Iannuzzi, M., Ben, M. D., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Mohammad Hossein Bani-Hashemian, M. H. B.-H., Weber, V., Borstnik, U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., … Hutter, J. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152(19), Article 194103. https://doi.org/10.1063/5.0007045","short":"T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H. Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020).","mla":"Kühne, Thomas, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics, vol. 152, no. 19, 194103, 2020, doi:10.1063/5.0007045.","bibtex":"@article{Kühne_Iannuzzi_Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et al._2020, title={CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}, volume={152}, DOI={10.1063/5.0007045}, number={19194103}, journal={The Journal of Chemical Physics}, author={Kühne, Thomas and Iannuzzi, Marcella and Ben, Mauro Del and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al.}, year={2020} }"},"publication_status":"published","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"date_created":"2020-03-10T15:12:31Z","year":"2020","language":[{"iso":"eng"}],"status":"public","_id":"16277","file_date_updated":"2020-05-25T15:21:56Z","date_updated":"2023-08-02T14:56:21Z"},{"page":"1127-1140","quality_controlled":"1","publication":"Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)","type":"conference","user_id":"75963","main_file_link":[{"url":"https://ieeexplore.ieee.org/document/9355245"}],"external_id":{"arxiv":["2004.10811"]},"title":"A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"32","name":"Performance and Efficiency in HPC with Custom Computing","grant_number":"PL 595/2-1 / 320898746"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"doi":"10.1109/SC41405.2020.00084","abstract":[{"text":"Electronic structure calculations based on density-functional theory (DFT)\r\nrepresent a significant part of today's HPC workloads and pose high demands on\r\nhigh-performance computing resources. To perform these quantum-mechanical DFT\r\ncalculations on complex large-scale systems, so-called linear scaling methods\r\ninstead of conventional cubic scaling methods are required. In this work, we\r\ntake up the idea of the submatrix method and apply it to the DFT computations\r\nin the software package CP2K. For that purpose, we transform the underlying\r\nnumeric operations on distributed, large, sparse matrices into computations on\r\nlocal, much smaller and nearly dense matrices. This allows us to exploit the\r\nfull floating-point performance of modern CPUs and to make use of dedicated\r\naccelerator hardware, where performance has been limited by memory bandwidth\r\nbefore. We demonstrate both functionality and performance of our implementation\r\nand show how it can be accelerated with GPUs and FPGAs.","lang":"eng"}],"_id":"16898","date_updated":"2023-08-02T14:55:59Z","date_created":"2020-04-28T14:44:21Z","publisher":"IEEE Computer Society","year":"2020","language":[{"iso":"eng"}],"status":"public","citation":{"apa":"Lass, M., Schade, R., Kühne, T., & Plessl, C. (2020). A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–1140. https://doi.org/10.1109/SC41405.2020.00084","ama":"Lass M, Schade R, Kühne T, Plessl C. A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. In: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC). IEEE Computer Society; 2020:1127-1140. doi:10.1109/SC41405.2020.00084","ieee":"M. Lass, R. Schade, T. Kühne, and C. Plessl, “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K,” in Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), Atlanta, GA, US, 2020, pp. 1127–1140, doi: 10.1109/SC41405.2020.00084.","chicago":"Lass, Michael, Robert Schade, Thomas Kühne, and Christian Plessl. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” In Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–40. Los Alamitos, CA, USA: IEEE Computer Society, 2020. https://doi.org/10.1109/SC41405.2020.00084.","bibtex":"@inproceedings{Lass_Schade_Kühne_Plessl_2020, place={Los Alamitos, CA, USA}, title={A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K}, DOI={10.1109/SC41405.2020.00084}, booktitle={Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)}, publisher={IEEE Computer Society}, author={Lass, Michael and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2020}, pages={1127–1140} }","mla":"Lass, Michael, et al. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K.” Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, 2020, pp. 1127–40, doi:10.1109/SC41405.2020.00084.","short":"M. Lass, R. Schade, T. Kühne, C. Plessl, in: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, Los Alamitos, CA, USA, 2020, pp. 1127–1140."},"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"conference":{"name":"SC20: International Conference for High Performance Computing, Networking, Storage and Analysis (SC)","location":"Atlanta, GA, US"},"author":[{"orcid":"0000-0002-5708-7632","id":"24135","last_name":"Lass","first_name":"Michael","full_name":"Lass, Michael"},{"orcid":"0000-0002-6268-539","last_name":"Schade","id":"75963","full_name":"Schade, Robert","first_name":"Robert"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"orcid":"0000-0001-5728-9982","full_name":"Plessl, Christian","first_name":"Christian","id":"16153","last_name":"Plessl"}],"place":"Los Alamitos, CA, USA"},{"volume":8,"issue":"2","article_number":"39","publication":"Computation","quality_controlled":"1","type":"journal_article","main_file_link":[{"url":"https://www.mdpi.com/2079-3197/8/2/39/pdf","open_access":"1"}],"oa":"1","user_id":"15278","external_id":{"arxiv":["1907.08497"]},"title":"Accurate Sampling with Noisy Forces from Approximate Computing","doi":"10.3390/computation8020039","abstract":[{"text":"In scientific computing, the acceleration of atomistic computer simulations by means of custom hardware is finding ever-growing application. A major limitation, however, is that the high efficiency in terms of performance and low power consumption entails the massive usage of low precision computing units. Here, based on the approximate computing paradigm, we present an algorithmic method to compensate for numerical inaccuracies due to low accuracy arithmetic operations rigorously, yet still obtaining exact expectation values using a properly modified Langevin-type equation.","lang":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"grant_number":"PL 595/2-1 / 320898746","_id":"32","name":"Performance and Efficiency in HPC with Custom Computing"}],"_id":"12878","date_updated":"2023-09-26T11:43:52Z","publisher":"MDPI","date_created":"2019-07-23T12:03:07Z","status":"public","language":[{"iso":"eng"}],"year":"2020","citation":{"chicago":"Rengaraj, Varadarajan, Michael Lass, Christian Plessl, and Thomas Kühne. “Accurate Sampling with Noisy Forces from Approximate Computing.” Computation 8, no. 2 (2020). https://doi.org/10.3390/computation8020039.","ieee":"V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy Forces from Approximate Computing,” Computation, vol. 8, no. 2, Art. no. 39, 2020, doi: 10.3390/computation8020039.","apa":"Rengaraj, V., Lass, M., Plessl, C., & Kühne, T. (2020). Accurate Sampling with Noisy Forces from Approximate Computing. Computation, 8(2), Article 39. https://doi.org/10.3390/computation8020039","ama":"Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces from Approximate Computing. Computation. 2020;8(2). doi:10.3390/computation8020039","short":"V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).","mla":"Rengaraj, Varadarajan, et al. “Accurate Sampling with Noisy Forces from Approximate Computing.” Computation, vol. 8, no. 2, 39, MDPI, 2020, doi:10.3390/computation8020039.","bibtex":"@article{Rengaraj_Lass_Plessl_Kühne_2020, title={Accurate Sampling with Noisy Forces from Approximate Computing}, volume={8}, DOI={10.3390/computation8020039}, number={239}, journal={Computation}, publisher={MDPI}, author={Rengaraj, Varadarajan and Lass, Michael and Plessl, Christian and Kühne, Thomas}, year={2020} }"},"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"author":[{"last_name":"Rengaraj","first_name":"Varadarajan","full_name":"Rengaraj, Varadarajan"},{"orcid":"0000-0002-5708-7632","full_name":"Lass, Michael","first_name":"Michael","id":"24135","last_name":"Lass"},{"first_name":"Christian","full_name":"Plessl, Christian","last_name":"Plessl","id":"16153","orcid":"0000-0001-5728-9982"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"}],"intvolume":" 8"},{"user_id":"71692","keyword":["ab initio calculations","bond theory","hydrogen bonds","isotope effects","solvent effects"],"doi":"10.1002/cphc.201900839","abstract":[{"lang":"eng","text":"Abstract The effect of extending the O−H bond length(s) in water on the hydrogen-bonding strength has been investigated using static ab initio molecular orbital calculations. The “polar flattening” effect that causes a slight σ-hole to form on hydrogen atoms is strengthened when the bond is stretched, so that the σ-hole becomes more positive and hydrogen bonding stronger. In opposition to this electronic effect, path-integral ab initio molecular-dynamics simulations show that the nuclear quantum effect weakens the hydrogen bond in the water dimer. Thus, static electronic effects strengthen the hydrogen bond in H2O relative to D2O, whereas nuclear quantum effects weaken it. These quantum fluctuations are stronger for the water dimer than in bulk water."}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"title":"Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O","issue":"0","volume":20,"page":"1-6","type":"journal_article","publication":"ChemPhysChem","department":[{"_id":"304"}],"publication_status":"published","citation":{"mla":"Clark, Timothy, et al. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” ChemPhysChem, vol. 20, no. 0, 2019, pp. 1–6, doi:10.1002/cphc.201900839.","bibtex":"@article{Clark_Heske_Kühne_2019, title={Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O}, volume={20}, DOI={10.1002/cphc.201900839}, number={0}, journal={ChemPhysChem}, author={Clark, Timothy and Heske, Julian Joachim and Kühne, Thomas}, year={2019}, pages={1–6} }","short":"T. Clark, J.J. Heske, T. Kühne, ChemPhysChem 20 (2019) 1–6.","apa":"Clark, T., Heske, J. J., & Kühne, T. (2019). Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. ChemPhysChem, 20(0), 1–6. https://doi.org/10.1002/cphc.201900839","ama":"Clark T, Heske JJ, Kühne T. Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. ChemPhysChem. 2019;20(0):1-6. doi:10.1002/cphc.201900839","chicago":"Clark, Timothy, Julian Joachim Heske, and Thomas Kühne. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” ChemPhysChem 20, no. 0 (2019): 1–6. https://doi.org/10.1002/cphc.201900839.","ieee":"T. Clark, J. J. Heske, and T. Kühne, “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O,” ChemPhysChem, vol. 20, no. 0, pp. 1–6, 2019."},"intvolume":" 20","author":[{"full_name":"Clark, Timothy","first_name":"Timothy","last_name":"Clark"},{"full_name":"Heske, Julian Joachim","first_name":"Julian Joachim","last_name":"Heske","id":"53238"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"}],"date_updated":"2022-01-06T06:51:31Z","_id":"13225","status":"public","year":"2019","language":[{"iso":"eng"}],"date_created":"2019-09-13T13:41:57Z"},{"publication":"Sustainable Energy Fuels","date_created":"2019-09-16T10:39:25Z","publisher":"The Royal Society of Chemistry","year":"2019","type":"journal_article","language":[{"iso":"eng"}],"status":"public","_id":"13236","page":"-","date_updated":"2022-01-06T06:51:31Z","title":"Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design","author":[{"last_name":"Walczak","first_name":"Ralf","full_name":"Walczak, Ralf"},{"last_name":"Savateev","first_name":"Aleksandr","full_name":"Savateev, Aleksandr"},{"last_name":"Heske","id":"53238","full_name":"Heske, Julian Joachim","first_name":"Julian Joachim"},{"full_name":"Tarakina, Nadezda V.","first_name":"Nadezda V.","last_name":"Tarakina"},{"last_name":"Sahoo","first_name":"Sudhir","full_name":"Sahoo, Sudhir"},{"last_name":"Epping","full_name":"Epping, Jan D.","first_name":"Jan D."},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"},{"last_name":"Kurpil","full_name":"Kurpil, Bogdan","first_name":"Bogdan"},{"last_name":"Antonietti","full_name":"Antonietti, Markus","first_name":"Markus"},{"full_name":"Oschatz, Martin","first_name":"Martin","last_name":"Oschatz"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"abstract":[{"text":"Thermal treatment of hexaazatriphenylene-hexacarbonitrile (HAT-CN) in the temperature range from 500 °C to 700 °C leads to precise control over the degree of condensation{,} and thus atomic construction and porosity of the resulting C2N-type materials. Depending on the condensation temperature of HAT-CN{,} nitrogen contents of more than 30 at% can be reached. In general{,} these carbons show adsorption properties which are comparable to those known for zeolites but their pore size can be adjusted over a wider range. At condensation temperatures of 525 °C and below{,} the uptake of nitrogen gas remains negligible due to size exclusion{,} but the internal pores are large and polarizing enough that CO2 can still adsorb on part of the internal surface. This leads to surprisingly high CO2 adsorption capacities and isosteric heat of adsorption of up to 52 kJ mol−1. Theoretical calculations show that this high binding enthalpy arises from collective stabilization effects from the nitrogen atoms in the C2N layers surrounding the carbon atom in the CO2 molecule and from the electron acceptor properties of the carbon atoms from C2N which are in close proximity to the oxygen atoms in CO2. A true CO2 molecular sieving effect is achieved for the first time in such a metal-free organic material with zeolite-like properties{,} showing an IAST CO2/N2 selectivity of up to 121 at 298 K and a N2/CO2 ratio of 90/10 without notable changes in the CO2 adsorption properities over 80 cycles.","lang":"eng"}],"doi":"10.1039/C9SE00486F","citation":{"bibtex":"@article{Walczak_Savateev_Heske_Tarakina_Sahoo_Epping_Kühne_Kurpil_Antonietti_Oschatz_2019, title={Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design}, DOI={10.1039/C9SE00486F}, journal={Sustainable Energy Fuels}, publisher={The Royal Society of Chemistry}, author={Walczak, Ralf and Savateev, Aleksandr and Heske, Julian Joachim and Tarakina, Nadezda V. and Sahoo, Sudhir and Epping, Jan D. and Kühne, Thomas and Kurpil, Bogdan and Antonietti, Markus and Oschatz, Martin}, year={2019} }","mla":"Walczak, Ralf, et al. “Controlling the Strength of Interaction between Carbon Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design.” Sustainable Energy Fuels, The Royal Society of Chemistry, 2019, doi:10.1039/C9SE00486F.","short":"R. Walczak, A. Savateev, J.J. Heske, N.V. Tarakina, S. Sahoo, J.D. Epping, T. Kühne, B. Kurpil, M. Antonietti, M. Oschatz, Sustainable Energy Fuels (2019).","ama":"Walczak R, Savateev A, Heske JJ, et al. Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. Sustainable Energy Fuels. 2019. doi:10.1039/C9SE00486F","apa":"Walczak, R., Savateev, A., Heske, J. J., Tarakina, N. V., Sahoo, S., Epping, J. D., … Oschatz, M. (2019). Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. Sustainable Energy Fuels. https://doi.org/10.1039/C9SE00486F","ieee":"R. Walczak et al., “Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design,” Sustainable Energy Fuels, 2019.","chicago":"Walczak, Ralf, Aleksandr Savateev, Julian Joachim Heske, Nadezda V. Tarakina, Sudhir Sahoo, Jan D. Epping, Thomas Kühne, Bogdan Kurpil, Markus Antonietti, and Martin Oschatz. “Controlling the Strength of Interaction between Carbon Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design.” Sustainable Energy Fuels, 2019. https://doi.org/10.1039/C9SE00486F."},"user_id":"71692","publication_status":"published","department":[{"_id":"304"}]},{"_id":"15723","page":"1285-1291","date_updated":"2022-07-21T09:39:59Z","date_created":"2020-01-30T13:06:31Z","publication":"The Journal of Physical Chemistry C","language":[{"iso":"eng"}],"type":"journal_article","publication_identifier":{"issn":["1932-7447","1932-7455"]},"year":"2019","status":"public","citation":{"apa":"Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne, T., Becerril-Romero, I., Pérez-Rodríguez, A., Kaufmann, C. A., & Izquierdo-Roca, V. (2019). Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C, 1285–1291. https://doi.org/10.1021/acs.jpcc.9b08781","ama":"Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C. Published online 2019:1285-1291. doi:10.1021/acs.jpcc.9b08781","chicago":"Guc, Maxim, Tim Kodalle, Ramya Kormath Madam Raghupathy, Hossein Mirhosseini, Thomas Kühne, Ignacio Becerril-Romero, Alejandro Pérez-Rodríguez, Christian A. Kaufmann, and Victor Izquierdo-Roca. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” The Journal of Physical Chemistry C, 2019, 1285–91. https://doi.org/10.1021/acs.jpcc.9b08781.","ieee":"M. Guc et al., “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations,” The Journal of Physical Chemistry C, pp. 1285–1291, 2019, doi: 10.1021/acs.jpcc.9b08781.","mla":"Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” The Journal of Physical Chemistry C, 2019, pp. 1285–91, doi:10.1021/acs.jpcc.9b08781.","bibtex":"@article{Guc_Kodalle_Kormath Madam Raghupathy_Mirhosseini_Kühne_Becerril-Romero_Pérez-Rodríguez_Kaufmann_Izquierdo-Roca_2019, title={Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations}, DOI={10.1021/acs.jpcc.9b08781}, journal={The Journal of Physical Chemistry C}, author={Guc, Maxim and Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Mirhosseini, Hossein and Kühne, Thomas and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian A. and Izquierdo-Roca, Victor}, year={2019}, pages={1285–1291} }","short":"M. Guc, T. Kodalle, R. Kormath Madam Raghupathy, H. Mirhosseini, T. Kühne, I. Becerril-Romero, A. Pérez-Rodríguez, C.A. Kaufmann, V. Izquierdo-Roca, The Journal of Physical Chemistry C (2019) 1285–1291."},"publication_status":"published","user_id":"71051","title":"Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations","author":[{"first_name":"Maxim","full_name":"Guc, Maxim","last_name":"Guc"},{"full_name":"Kodalle, Tim","first_name":"Tim","last_name":"Kodalle"},{"full_name":"Kormath Madam Raghupathy, Ramya","first_name":"Ramya","last_name":"Kormath Madam Raghupathy"},{"orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","id":"71051","first_name":"Hossein","full_name":"Mirhosseini, Hossein"},{"id":"49079","last_name":"Kühne","full_name":"Kühne, Thomas","first_name":"Thomas"},{"full_name":"Becerril-Romero, Ignacio","first_name":"Ignacio","last_name":"Becerril-Romero"},{"last_name":"Pérez-Rodríguez","first_name":"Alejandro","full_name":"Pérez-Rodríguez, Alejandro"},{"last_name":"Kaufmann","first_name":"Christian A.","full_name":"Kaufmann, Christian A."},{"first_name":"Victor","full_name":"Izquierdo-Roca, Victor","last_name":"Izquierdo-Roca"}],"doi":"10.1021/acs.jpcc.9b08781","abstract":[{"text":"RbInSe2 is attracting growing interest as a secondary semiconductor compound in Cu(In,Ga)Se2-based solar cells by virtue of the recent investigations on absorber post-deposition treatments with alkali metal salts that have resulted in significant efficiency improvements. However, the detection of the RbInSe2 phase on the surface of chalcopyrite absorbers is very challenging due to its nanometric thickness and the limited information available about its fundamental properties. In this context, this work expounds a detailed analysis of the vibrational properties of RbInSe2 that combines first-principle calculations with multiwavelength Raman scattering spectroscopy and provides a methodology for the detection and identification of very thin layers of this material employing solely optical measurements. As a result, here, we present the classification of the different vibrational modes together with the fingerprint Raman spectra of RbInSe2 thin films measured under five different excitations (close to and far from resonance). The employment of a 442 nm excitation wavelength is found to be the most adequate strategy for the detection and characterization of the RbInSe2 phase in view of its resonance with the band gap of the material and its low penetration depth. Additionally, the purity of the deposited thin films as well as the possible influence of the subjacent layers on the Raman spectra of the compound are also investigated by analyzing the presence of secondary phases and by measuring RbInSe2 thin films deposited onto Mo-coated soda-lime glass, respectively. These results set the basis for the future evaluation of the suitability of Raman spectroscopy as a fast and nondestructive characterization technique for the reliable identification and characterization of the nanometric layers of RbInSe2 in Cu(In,Ga)Se2-based solar cells.","lang":"eng"}]},{"doi":"10.1021/acsami.9b02158","abstract":[{"lang":"eng","text":"The behavior of alkali atom point defects in polycrystalline CuInSe2 is studied. In this work, three grain boundary models, one coherent twin boundary and two twin boundaries with dislocation cores, are considered. Total energy calculations show that all alkali metals tend to segregate at the grain boundaries. In addition, the segregation of alkali atoms is more pronounced at the grain boundaries with the dislocation cores. The diffusion of alkali metals along and near grain boundaries is studied as well. The results show that the diffusion of alkali atoms in the grain boundary models is faster than within the bulk. In addition, the ion exchange between Na and Rb atoms at the grain boundaries leads to the Rb enrichment at the grain boundaries and the increase of the Na concentration in the bulk. While the effects of Na and Rb point defects on the electronic structure of the grain boundary with the anion-core dislocation are similar, Rb atoms passivate the grain boundary with the cation-core dislocation more effectively than Na. This can explain the further improvement of the solar cell performance after the RbF-postdeposition treatment."}],"author":[{"last_name":"Chugh","full_name":"Chugh, Manjusha","first_name":"Manjusha"},{"full_name":"Kühne, Thomas","first_name":"Thomas","id":"49079","last_name":"Kühne"},{"orcid":"0000-0001-6179-1545","id":"71051","last_name":"Mirhosseini","full_name":"Mirhosseini, S. Hossein","first_name":"S. Hossein"}],"article_type":"original","title":"Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries","user_id":"71051","publication_status":"published","citation":{"bibtex":"@article{Chugh_Kühne_Mirhosseini_2019, title={Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries}, DOI={10.1021/acsami.9b02158}, journal={ACS Applied Materials & Interfaces}, author={Chugh, Manjusha and Kühne, Thomas and Mirhosseini, S. Hossein}, year={2019}, pages={14821–14829} }","mla":"Chugh, Manjusha, et al. “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.” ACS Applied Materials & Interfaces, 2019, pp. 14821–29, doi:10.1021/acsami.9b02158.","short":"M. Chugh, T. Kühne, S.H. Mirhosseini, ACS Applied Materials & Interfaces (2019) 14821–14829.","ama":"Chugh M, Kühne T, Mirhosseini SH. Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces. Published online 2019:14821-14829. doi:10.1021/acsami.9b02158","apa":"Chugh, M., Kühne, T., & Mirhosseini, S. H. (2019). Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces, 14821–14829. https://doi.org/10.1021/acsami.9b02158","ieee":"M. Chugh, T. Kühne, and S. H. Mirhosseini, “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries,” ACS Applied Materials & Interfaces, pp. 14821–14829, 2019, doi: 10.1021/acsami.9b02158.","chicago":"Chugh, Manjusha, Thomas Kühne, and S. Hossein Mirhosseini. “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.” ACS Applied Materials & Interfaces, 2019, 14821–29. https://doi.org/10.1021/acsami.9b02158."},"status":"public","publication_identifier":{"issn":["1944-8244","1944-8252"]},"type":"journal_article","year":"2019","language":[{"iso":"eng"}],"publication":"ACS Applied Materials & Interfaces","date_created":"2020-01-30T13:07:16Z","date_updated":"2022-07-21T09:41:18Z","page":"14821-14829","_id":"15726"},{"title":"Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic Monte Carlo Simulations","author":[{"orcid":"https://orcid.org/0000-0003-4667-9744","full_name":"Kormath Madam Raghupathy, Ramya","first_name":"Ramya","last_name":"Kormath Madam Raghupathy","id":"71692"},{"last_name":"Kühne","id":"49079","first_name":"Thomas","full_name":"Kühne, Thomas"},{"last_name":"Henkelman","first_name":"Graeme","full_name":"Henkelman, Graeme"},{"first_name":"Hossein","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","id":"71051","orcid":"0000-0001-6179-1545"}],"abstract":[{"lang":"eng","text":"Adaptive kinetic Monte Carlo simulation (aKMC) is employed to study the dynamics and the diffusion of point defects in the CuInSe2 lattice. The aKMC results show that lighter alkali atoms can diffuse into the CuInSe2 grains, whereas the diffusion of heavier alkali atoms is limited to the Cu-poor region of the absorber. The key difference between the diffusion of lighter and heavier alkali elements is the energy barrier of the ion exchange between alkali interstitial atoms and Cu. For lighter alkali atoms like Na, the interstitial diffusion and the ion-exchange mechanism have comparable energy barriers. Therefore, Na interstitial atoms can diffuse into the grains and replace Cu atoms in the CuInSe2 lattice. In contrast to Na, the ion-exchange mechanism occurs spontaneously for heavier alkali atoms like Rb and the further diffusion of these atoms depends on the availability of Cu vacancies. The outdiffusion of alkali substitutional atoms from the grains results in the formation of Cu vacancies which in turn increases the hole concentration in the absorber. In this respect, Na is more efficient than Rb due to the higher concentration of Na substitutional defects in the CuInSe2 grains."}],"doi":"10.1002/adts.201900036","citation":{"short":"R. Kormath Madam Raghupathy, T. Kühne, G. Henkelman, H. Mirhosseini, Advanced Theory and Simulations (2019).","bibtex":"@article{Kormath Madam Raghupathy_Kühne_Henkelman_Mirhosseini_2019, title={Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic Monte Carlo Simulations}, DOI={10.1002/adts.201900036}, number={1900036}, journal={Advanced Theory and Simulations}, author={Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Henkelman, Graeme and Mirhosseini, Hossein}, year={2019} }","mla":"Kormath Madam Raghupathy, Ramya, et al. “Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic Monte Carlo Simulations.” Advanced Theory and Simulations, 1900036, 2019, doi:10.1002/adts.201900036.","ieee":"R. Kormath Madam Raghupathy, T. Kühne, G. Henkelman, and H. Mirhosseini, “Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic Monte Carlo Simulations,” Advanced Theory and Simulations, Art. no. 1900036, 2019, doi: 10.1002/adts.201900036.","chicago":"Kormath Madam Raghupathy, Ramya, Thomas Kühne, Graeme Henkelman, and Hossein Mirhosseini. “Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic Monte Carlo Simulations.” Advanced Theory and Simulations, 2019. https://doi.org/10.1002/adts.201900036.","apa":"Kormath Madam Raghupathy, R., Kühne, T., Henkelman, G., & Mirhosseini, H. (2019). Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic Monte Carlo Simulations. Advanced Theory and Simulations, Article 1900036. https://doi.org/10.1002/adts.201900036","ama":"Kormath Madam Raghupathy R, Kühne T, Henkelman G, Mirhosseini H. Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic Monte Carlo Simulations. Advanced Theory and Simulations. Published online 2019. doi:10.1002/adts.201900036"},"publication_status":"published","user_id":"71051","date_created":"2020-01-30T13:06:56Z","publication":"Advanced Theory and Simulations","language":[{"iso":"eng"}],"year":"2019","type":"journal_article","publication_identifier":{"issn":["2513-0390","2513-0390"]},"status":"public","_id":"15725","article_number":"1900036","date_updated":"2022-07-21T09:40:36Z"},{"_id":"34303","volume":9,"article_number":"10002","date_updated":"2022-12-09T12:20:44Z","issue":"1","publication":"Scientific Reports","date_created":"2022-12-09T12:10:38Z","publisher":"Springer Science and Business Media LLC","publication_identifier":{"issn":["2045-2322"]},"type":"journal_article","year":"2019","language":[{"iso":"eng"}],"status":"public","citation":{"apa":"Elgabarty, H., Kaliannan, N. K., & Kühne, T. (2019). Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports, 9(1), Article 10002. https://doi.org/10.1038/s41598-019-46449-5","ama":"Elgabarty H, Kaliannan NK, Kühne T. Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports. 2019;9(1). doi:10.1038/s41598-019-46449-5","bibtex":"@article{Elgabarty_Kaliannan_Kühne_2019, title={Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse}, volume={9}, DOI={10.1038/s41598-019-46449-5}, number={110002}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Elgabarty, Hossam and Kaliannan, Naveen Kaliannan and Kühne, Thomas}, year={2019} }","mla":"Elgabarty, Hossam, et al. “Enhancement of the Local Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” Scientific Reports, vol. 9, no. 1, 10002, Springer Science and Business Media LLC, 2019, doi:10.1038/s41598-019-46449-5.","ieee":"H. Elgabarty, N. K. Kaliannan, and T. Kühne, “Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse,” Scientific Reports, vol. 9, no. 1, Art. no. 10002, 2019, doi: 10.1038/s41598-019-46449-5.","chicago":"Elgabarty, Hossam, Naveen Kaliannan Kaliannan, and Thomas Kühne. “Enhancement of the Local Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” Scientific Reports 9, no. 1 (2019). https://doi.org/10.1038/s41598-019-46449-5.","short":"H. Elgabarty, N.K. Kaliannan, T. Kühne, Scientific Reports 9 (2019)."},"user_id":"60250","publication_status":"published","keyword":["Multidisciplinary"],"title":"Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse","author":[{"orcid":"0000-0002-4945-1481","full_name":"Elgabarty, Hossam","first_name":"Hossam","last_name":"Elgabarty","id":"60250"},{"last_name":"Kaliannan","first_name":"Naveen Kaliannan","full_name":"Kaliannan, Naveen Kaliannan"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"}],"intvolume":" 9","doi":"10.1038/s41598-019-46449-5"},{"status":"public","year":"2019","language":[{"iso":"eng"}],"publisher":"Global Science Press","date_created":"2017-07-25T14:48:26Z","date_updated":"2023-09-26T11:45:02Z","_id":"21","intvolume":" 25","author":[{"last_name":"Richters","full_name":"Richters, Dorothee","first_name":"Dorothee"},{"full_name":"Lass, Michael","first_name":"Michael","id":"24135","last_name":"Lass","orcid":"0000-0002-5708-7632"},{"last_name":"Walther","first_name":"Andrea","full_name":"Walther, Andrea"},{"orcid":"0000-0001-5728-9982","id":"16153","last_name":"Plessl","first_name":"Christian","full_name":"Plessl, Christian"},{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"}],"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"},{"_id":"104"}],"citation":{"short":"D. Richters, M. Lass, A. Walther, C. Plessl, T. Kühne, Communications in Computational Physics 25 (2019) 564–585.","bibtex":"@article{Richters_Lass_Walther_Plessl_Kühne_2019, title={A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices}, volume={25}, DOI={10.4208/cicp.OA-2018-0053}, number={2}, journal={Communications in Computational Physics}, publisher={Global Science Press}, author={Richters, Dorothee and Lass, Michael and Walther, Andrea and Plessl, Christian and Kühne, Thomas}, year={2019}, pages={564–585} }","mla":"Richters, Dorothee, et al. “A General Algorithm to Calculate the Inverse Principal P-Th Root of Symmetric Positive Definite Matrices.” Communications in Computational Physics, vol. 25, no. 2, Global Science Press, 2019, pp. 564–85, doi:10.4208/cicp.OA-2018-0053.","ieee":"D. Richters, M. Lass, A. Walther, C. Plessl, and T. Kühne, “A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices,” Communications in Computational Physics, vol. 25, no. 2, pp. 564–585, 2019, doi: 10.4208/cicp.OA-2018-0053.","chicago":"Richters, Dorothee, Michael Lass, Andrea Walther, Christian Plessl, and Thomas Kühne. “A General Algorithm to Calculate the Inverse Principal P-Th Root of Symmetric Positive Definite Matrices.” Communications in Computational Physics 25, no. 2 (2019): 564–85. https://doi.org/10.4208/cicp.OA-2018-0053.","ama":"Richters D, Lass M, Walther A, Plessl C, Kühne T. A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications in Computational Physics. 2019;25(2):564-585. doi:10.4208/cicp.OA-2018-0053","apa":"Richters, D., Lass, M., Walther, A., Plessl, C., & Kühne, T. (2019). A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications in Computational Physics, 25(2), 564–585. https://doi.org/10.4208/cicp.OA-2018-0053"},"type":"journal_article","quality_controlled":"1","publication":"Communications in Computational Physics","issue":"2","volume":25,"page":"564-585","abstract":[{"lang":"eng","text":"We address the general mathematical problem of computing the inverse p-th\r\nroot of a given matrix in an efficient way. A new method to construct iteration\r\nfunctions that allow calculating arbitrary p-th roots and their inverses of\r\nsymmetric positive definite matrices is presented. We show that the order of\r\nconvergence is at least quadratic and that adaptively adjusting a parameter q\r\nalways leads to an even faster convergence. In this way, a better performance\r\nthan with previously known iteration schemes is achieved. The efficiency of the\r\niterative functions is demonstrated for various matrices with different\r\ndensities, condition numbers and spectral radii."}],"doi":"10.4208/cicp.OA-2018-0053","project":[{"grant_number":"PL 595/2-1 / 320898746","name":"Performance and Efficiency in HPC with Custom Computing","_id":"32"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"title":"A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices","external_id":{"arxiv":["1703.02456"]},"user_id":"15278"},{"issue":"2","volume":10,"page":" 33-36","type":"journal_article","publication":"Embedded Systems Letters","external_id":{"arxiv":["1703.02283"]},"user_id":"16153","doi":"10.1109/LES.2017.2760923","abstract":[{"text":"Approximate computing has shown to provide new ways to improve performance\r\nand power consumption of error-resilient applications. While many of these\r\napplications can be found in image processing, data classification or machine\r\nlearning, we demonstrate its suitability to a problem from scientific\r\ncomputing. Utilizing the self-correcting behavior of iterative algorithms, we\r\nshow that approximate computing can be applied to the calculation of inverse\r\nmatrix p-th roots which are required in many applications in scientific\r\ncomputing. Results show great opportunities to reduce the computational effort\r\nand bandwidth required for the execution of the discussed algorithm, especially\r\nwhen targeting special accelerator hardware.","lang":"eng"}],"project":[{"_id":"32","name":"Performance and Efficiency in HPC with Custom Computing","grant_number":"PL 595/2-1"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"title":"Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots","date_updated":"2022-01-06T06:54:18Z","_id":"20","status":"public","language":[{"iso":"eng"}],"publication_identifier":{"issn":["1943-0663"],"eissn":["1943-0671"]},"year":"2018","publisher":"IEEE","date_created":"2017-07-25T14:41:08Z","department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"publication_status":"published","citation":{"short":"M. Lass, T. Kühne, C. Plessl, Embedded Systems Letters 10 (2018) 33–36.","mla":"Lass, Michael, et al. “Using Approximate Computing for the Calculation of Inverse Matrix P-Th Roots.” Embedded Systems Letters, vol. 10, no. 2, IEEE, 2018, pp. 33–36, doi:10.1109/LES.2017.2760923.","bibtex":"@article{Lass_Kühne_Plessl_2018, title={Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots}, volume={10}, DOI={10.1109/LES.2017.2760923}, number={2}, journal={Embedded Systems Letters}, publisher={IEEE}, author={Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2018}, pages={33–36} }","chicago":"Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing for the Calculation of Inverse Matrix P-Th Roots.” Embedded Systems Letters 10, no. 2 (2018): 33–36. https://doi.org/10.1109/LES.2017.2760923.","ieee":"M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots,” Embedded Systems Letters, vol. 10, no. 2, pp. 33–36, 2018.","ama":"Lass M, Kühne T, Plessl C. Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. Embedded Systems Letters. 2018;10(2):33-36. doi:10.1109/LES.2017.2760923","apa":"Lass, M., Kühne, T., & Plessl, C. (2018). Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. Embedded Systems Letters, 10(2), 33–36. https://doi.org/10.1109/LES.2017.2760923"},"intvolume":" 10","author":[{"full_name":"Lass, Michael","first_name":"Michael","last_name":"Lass","id":"24135","orcid":"0000-0002-5708-7632"},{"id":"49079","last_name":"Kühne","first_name":"Thomas","full_name":"Kühne, Thomas"},{"last_name":"Plessl","id":"16153","first_name":"Christian","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982"}]},{"publication_status":"published","citation":{"ama":"Sahoo S, Kormath Madam Raghupathy R, Kühne T, Mirhosseini H. Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. J Phys Chem C. 2018;122(37):21202-21209. doi:10.1021/acs.jpcc.8b06709","apa":"Sahoo, S., Kormath Madam Raghupathy, R., Kühne, T., & Mirhosseini, H. (2018). Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. J. Phys. Chem. C, 122(37), 21202–21209. https://doi.org/10.1021/acs.jpcc.8b06709","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.” J. Phys. Chem. C 122, no. 37 (2018): 21202–9. https://doi.org/10.1021/acs.jpcc.8b06709.","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,” J. Phys. Chem. C, vol. 122, no. 37, pp. 21202–21209, 2018, doi: 10.1021/acs.jpcc.8b06709.","mla":"Sahoo, Sudhir, et al. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.” J. Phys. Chem. C, vol. 122, no. 37, 2018, pp. 21202–09, doi:10.1021/acs.jpcc.8b06709.","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={10.1021/acs.jpcc.8b06709}, 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} }","short":"S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, H. Mirhosseini, J. Phys. Chem. C 122 (2018) 21202–21209."},"department":[{"_id":"304"}],"author":[{"last_name":"Sahoo","full_name":"Sahoo, Sudhir","first_name":"Sudhir"},{"orcid":"https://orcid.org/0000-0003-4667-9744","last_name":"Kormath Madam Raghupathy","id":"71692","first_name":"Ramya","full_name":"Kormath Madam Raghupathy, Ramya"},{"last_name":"Kühne","id":"49079","first_name":"Thomas","full_name":"Kühne, Thomas"},{"last_name":"Mirhosseini","id":"71051","first_name":"Hossein","full_name":"Mirhosseini, Hossein","orcid":"https://orcid.org/0000-0001-6179-1545"}],"intvolume":" 122","_id":"13209","date_updated":"2022-07-21T09:43:25Z","date_created":"2019-09-13T12:53:01Z","status":"public","language":[{"iso":"eng"}],"year":"2018","user_id":"71051","title":"Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water","doi":"10.1021/acs.jpcc.8b06709","abstract":[{"lang":"eng","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."}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"volume":122,"page":"21202-21209","issue":"37","publication":"J. Phys. Chem. C","type":"journal_article"},{"intvolume":" 30","author":[{"first_name":"Ramya","full_name":"Kormath Madam Raghupathy, Ramya","id":"71692","last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744"},{"full_name":"Wiebeler, Hendrik","first_name":"Hendrik","last_name":"Wiebeler"},{"last_name":"Kühne","id":"49079","first_name":"Thomas","full_name":"Kühne, Thomas"},{"full_name":"Felser, Claudia","first_name":"Claudia","last_name":"Felser"},{"orcid":"https://orcid.org/0000-0001-6179-1545","id":"71051","last_name":"Mirhosseini","first_name":"Hossein","full_name":"Mirhosseini, Hossein"}],"department":[{"_id":"304"}],"publication_status":"published","citation":{"ieee":"R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, and H. Mirhosseini, “Database screening of ternary chalcogenides for p-type transparent conductors,” Chemistry of Materials, vol. 30, no. 19, pp. 6794–6800, 2018, doi: 10.1021/acs.chemmater.8b02719.","chicago":"Kormath Madam Raghupathy, Ramya, Hendrik Wiebeler, Thomas Kühne, Claudia Felser, and Hossein Mirhosseini. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.” Chemistry of Materials 30, no. 19 (2018): 6794–6800. https://doi.org/10.1021/acs.chemmater.8b02719.","apa":"Kormath Madam Raghupathy, R., Wiebeler, H., Kühne, T., Felser, C., & Mirhosseini, H. (2018). Database screening of ternary chalcogenides for p-type transparent conductors. Chemistry of Materials, 30(19), 6794–6800. https://doi.org/10.1021/acs.chemmater.8b02719","ama":"Kormath Madam Raghupathy R, Wiebeler H, Kühne T, Felser C, Mirhosseini H. Database screening of ternary chalcogenides for p-type transparent conductors. Chemistry of Materials. 2018;30(19):6794-6800. doi:10.1021/acs.chemmater.8b02719","short":"R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, H. Mirhosseini, Chemistry of Materials 30 (2018) 6794–6800.","bibtex":"@article{Kormath Madam Raghupathy_Wiebeler_Kühne_Felser_Mirhosseini_2018, title={Database screening of ternary chalcogenides for p-type transparent conductors}, volume={30}, DOI={10.1021/acs.chemmater.8b02719}, 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.” Chemistry of Materials, vol. 30, no. 19, American Chemical Society, 2018, pp. 6794–800, doi:10.1021/acs.chemmater.8b02719."},"status":"public","year":"2018","language":[{"iso":"eng"}],"publisher":"American Chemical Society","date_created":"2019-09-13T12:53:02Z","date_updated":"2022-07-21T09:42:32Z","_id":"13210","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."}],"doi":"10.1021/acs.chemmater.8b02719","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"title":"Database screening of ternary chalcogenides for p-type transparent conductors","user_id":"71051","type":"journal_article","publication":"Chemistry of Materials","issue":"19","volume":30,"page":"6794-6800"},{"_id":"13208","date_updated":"2022-07-21T09:44:33Z","publisher":"Royal Society of Chemistry","date_created":"2019-09-13T12:52:59Z","status":"public","year":"2018","language":[{"iso":"eng"}],"citation":{"ieee":"R. Kormath Madam Raghupathy, T. Kühne, C. Felser, and H. Mirhosseini, “Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations,” Journal of Materials Chemistry C, vol. 6, no. 3, pp. 541–549, 2018, doi: https://doi.org/10.1039/C7TC05311H .","chicago":"Kormath Madam Raghupathy, Ramya, Thomas Kühne, Claudia Felser, and Hossein Mirhosseini. “Rational Design of Transparent P-Type Conducting Non-Oxide Materials from High-Throughput Calculations.” Journal of Materials Chemistry C 6, no. 3 (2018): 541–49. https://doi.org/10.1039/C7TC05311H .","short":"R. Kormath Madam Raghupathy, T. Kühne, C. Felser, H. Mirhosseini, Journal of Materials Chemistry C 6 (2018) 541–549.","bibtex":"@article{Kormath Madam Raghupathy_Kühne_Felser_Mirhosseini_2018, title={Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations}, volume={6}, DOI={https://doi.org/10.1039/C7TC05311H }, number={3}, journal={Journal of Materials Chemistry C}, publisher={Royal Society of Chemistry}, author={Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={541–549} }","ama":"Kormath Madam Raghupathy R, Kühne T, Felser C, Mirhosseini H. Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations. Journal of Materials Chemistry C. 2018;6(3):541-549. doi:https://doi.org/10.1039/C7TC05311H ","apa":"Kormath Madam Raghupathy, R., Kühne, T., Felser, C., & Mirhosseini, H. (2018). Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations. Journal of Materials Chemistry C, 6(3), 541–549. https://doi.org/10.1039/C7TC05311H ","mla":"Kormath Madam Raghupathy, Ramya, et al. “Rational Design of Transparent P-Type Conducting Non-Oxide Materials from High-Throughput Calculations.” Journal of Materials Chemistry C, vol. 6, no. 3, Royal Society of Chemistry, 2018, pp. 541–49, doi:https://doi.org/10.1039/C7TC05311H ."},"author":[{"first_name":"Ramya","full_name":"Kormath Madam Raghupathy, Ramya","id":"71692","last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"last_name":"Felser","full_name":"Felser, Claudia","first_name":"Claudia"},{"orcid":"https://orcid.org/0000-0001-6179-1545","id":"71051","last_name":"Mirhosseini","first_name":"Hossein","full_name":"Mirhosseini, Hossein"}],"article_type":"original","intvolume":" 6","volume":6,"page":"541-549","issue":"3","publication":"Journal of Materials Chemistry C","type":"journal_article","user_id":"71051","extern":"1","title":"Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations","abstract":[{"lang":"eng","text":"In this work, high-throughput ab initio calculations are employed to identify the most promising chalcogenide-based semiconductors for p-type transparent conducting materials (TCMs). A large computational data set is investigated by data mining. Binary semiconductors with large band gaps (Eg) and anions that are less electronegative than oxygen are considered. The roles of intrinsic defects and extrinsic dopants are investigated to probe the p-type performance of these semiconductors. Nine novel p-type non-oxide TCMs that have a low hole effective mass, good optical transparency, and hole dopability are proposed (ZnS, ZnSe, ZnTe, MgS, MgTe, GaSe, GaTe, Al2Se3, and BeTe). This study also focuses on a material engineering approach to modulate the electronic properties as a function of the layer thickness and external stress."}],"doi":"https://doi.org/10.1039/C7TC05311H "},{"doi":"10.1002/pssr.201800564","title":"Properties of Co‐Evaporated RbInSe 2 Thin Films","author":[{"full_name":"Kodalle, Tim","first_name":"Tim","last_name":"Kodalle"},{"orcid":"https://orcid.org/0000-0003-4667-9744","full_name":"Kormath Madam Raghupathy, Ramya","first_name":"Ramya","id":"71692","last_name":"Kormath Madam Raghupathy"},{"last_name":"Bertram","full_name":"Bertram, Tobias","first_name":"Tobias"},{"full_name":"Maticiuc, Natalia","first_name":"Natalia","last_name":"Maticiuc"},{"last_name":"Yetkin","first_name":"Hasan A.","full_name":"Yetkin, Hasan A."},{"last_name":"Gunder","first_name":"René","full_name":"Gunder, René"},{"last_name":"Schlatmann","full_name":"Schlatmann, Rutger","first_name":"Rutger"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"},{"first_name":"Christian A.","full_name":"Kaufmann, Christian A.","last_name":"Kaufmann"},{"first_name":"S. Hossein","full_name":"Mirhosseini, S. Hossein","id":"71051","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545"}],"citation":{"bibtex":"@article{Kodalle_Kormath Madam Raghupathy_Bertram_Maticiuc_Yetkin_Gunder_Schlatmann_Kühne_Kaufmann_Mirhosseini_2018, title={Properties of Co‐Evaporated RbInSe 2 Thin Films}, DOI={10.1002/pssr.201800564}, number={1800564}, journal={physica status solidi (RRL) – Rapid Research Letters}, author={Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Bertram, Tobias and Maticiuc, Natalia and Yetkin, Hasan A. and Gunder, René and Schlatmann, Rutger and Kühne, Thomas and Kaufmann, Christian A. and Mirhosseini, S. Hossein}, year={2018} }","mla":"Kodalle, Tim, et al. “Properties of Co‐Evaporated RbInSe 2 Thin Films.” Physica Status Solidi (RRL) – Rapid Research Letters, 1800564, 2018, doi:10.1002/pssr.201800564.","short":"T. Kodalle, R. Kormath Madam Raghupathy, T. Bertram, N. Maticiuc, H.A. Yetkin, R. Gunder, R. Schlatmann, T. Kühne, C.A. Kaufmann, S.H. Mirhosseini, Physica Status Solidi (RRL) – Rapid Research Letters (2018).","ama":"Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co‐Evaporated RbInSe 2 Thin Films. physica status solidi (RRL) – Rapid Research Letters. Published online 2018. doi:10.1002/pssr.201800564","apa":"Kodalle, T., Kormath Madam Raghupathy, R., Bertram, T., Maticiuc, N., Yetkin, H. A., Gunder, R., Schlatmann, R., Kühne, T., Kaufmann, C. A., & Mirhosseini, S. H. (2018). Properties of Co‐Evaporated RbInSe 2 Thin Films. Physica Status Solidi (RRL) – Rapid Research Letters, Article 1800564. https://doi.org/10.1002/pssr.201800564","ieee":"T. Kodalle et al., “Properties of Co‐Evaporated RbInSe 2 Thin Films,” physica status solidi (RRL) – Rapid Research Letters, Art. no. 1800564, 2018, doi: 10.1002/pssr.201800564.","chicago":"Kodalle, Tim, Ramya Kormath Madam Raghupathy, Tobias Bertram, Natalia Maticiuc, Hasan A. Yetkin, René Gunder, Rutger Schlatmann, Thomas Kühne, Christian A. Kaufmann, and S. Hossein Mirhosseini. “Properties of Co‐Evaporated RbInSe 2 Thin Films.” Physica Status Solidi (RRL) – Rapid Research Letters, 2018. https://doi.org/10.1002/pssr.201800564."},"user_id":"71051","publication_status":"published","type":"journal_article","year":"2018","publication_identifier":{"issn":["1862-6254","1862-6270"]},"language":[{"iso":"eng"}],"status":"public","publication":"physica status solidi (RRL) – Rapid Research Letters","date_created":"2020-01-30T13:07:35Z","article_number":"1800564","date_updated":"2022-10-09T15:23:09Z","_id":"15727"},{"publication":"Proc. Platform for Advanced Scientific Computing (PASC) Conference","quality_controlled":"1","type":"conference","title":"A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices","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"}],"doi":"10.1145/3218176.3218231","project":[{"grant_number":"PL 595/2-1 / 320898746","_id":"32","name":"Performance and Efficiency in HPC with Custom Computing"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"user_id":"15278","keyword":["approximate computing","linear algebra","matrix inversion","matrix p-th roots","numeric algorithm","parallel computing"],"external_id":{"arxiv":["1710.10899"]},"publisher":"ACM","date_created":"2018-03-22T10:53:01Z","status":"public","year":"2018","publication_identifier":{"isbn":["978-1-4503-5891-0/18/07"]},"language":[{"iso":"eng"}],"_id":"1590","date_updated":"2023-09-26T11:48:12Z","author":[{"first_name":"Michael","full_name":"Lass, Michael","last_name":"Lass","id":"24135","orcid":"0000-0002-5708-7632"},{"last_name":"Mohr","first_name":"Stephan","full_name":"Mohr, Stephan"},{"last_name":"Wiebeler","first_name":"Hendrik","full_name":"Wiebeler, Hendrik"},{"first_name":"Thomas","full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079"},{"id":"16153","last_name":"Plessl","full_name":"Plessl, Christian","first_name":"Christian","orcid":"0000-0001-5728-9982"}],"conference":{"end_date":"2018-07-04","start_date":"2018-07-02","location":"Basel, Switzerland","name":"Platform for Advanced Scientific Computing Conference (PASC)"},"place":"New York, NY, USA","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={10.1145/3218176.3218231}, 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} }","mla":"Lass, Michael, et al. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.” Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, 2018, doi:10.1145/3218176.3218231.","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.","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: Proc. Platform for Advanced Scientific Computing (PASC) Conference. ACM; 2018. doi:10.1145/3218176.3218231","apa":"Lass, M., Mohr, S., Wiebeler, H., Kühne, T., & Plessl, C. (2018). A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. Proc. Platform for Advanced Scientific Computing (PASC) Conference. Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland. https://doi.org/10.1145/3218176.3218231","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: 10.1145/3218176.3218231.","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 Proc. Platform for Advanced Scientific Computing (PASC) Conference. New York, NY, USA: ACM, 2018. https://doi.org/10.1145/3218176.3218231."},"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}]},{"page":"278--293","ddc":["040"],"publication":"Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016)","type":"conference","user_id":"57458","title":"Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application","file":[{"date_created":"2018-03-21T12:41:08Z","access_level":"closed","file_id":"1540","content_type":"application/pdf","file_name":"169-kuehne.pdf","file_size":2069427,"creator":"florida","success":1,"date_updated":"2018-03-21T12:41:08Z","relation":"main_file"}],"project":[{"_id":"1","name":"SFB 901"},{"name":"SFB 901 - Subprojekt B1","_id":"9"},{"_id":"3","name":"SFB 901 - Project Area B"}],"has_accepted_license":"1","doi":"10.1007/978-3-319-30668-1_18","abstract":[{"text":"We apply methods of genetic programming to a general problem from software engineering, namely example-based generation of specifications. In particular, we focus on model transformation by example. The definition and implementation of model transformations is a task frequently carried out by domain experts, hence, a (semi-)automatic approach is desirable. This application is challenging because the underlying search space has rich semantics, is high-dimensional, and unstructured. Hence, a computationally brute-force approach would be unscalable and potentially infeasible. To address that problem, we develop a sophisticated approach of designing complex mutation operators. We define ‘patterns’ for constructing mutation operators and report a successful case study. Furthermore, the code of the evolved model transformation is required to have high maintainability and extensibility, that is, the code should be easily readable by domain experts. We report an evaluation of this approach in a software engineering case study.","lang":"eng"}],"_id":"169","file_date_updated":"2018-03-21T12:41:08Z","date_updated":"2022-01-06T06:52:58Z","date_created":"2017-10-17T12:41:25Z","language":[{"iso":"eng"}],"year":"2016","status":"public","citation":{"apa":"Kühne, T., Hamann, H., Arifulina, S., & Engels, G. (2016). Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application. In Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016) (pp. 278--293). https://doi.org/10.1007/978-3-319-30668-1_18","ama":"Kühne T, Hamann H, Arifulina S, Engels G. Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application. In: Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016). LNCS 9594. ; 2016:278--293. doi:10.1007/978-3-319-30668-1_18","ieee":"T. Kühne, H. Hamann, S. Arifulina, and G. Engels, “Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application,” in Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016), 2016, pp. 278--293.","chicago":"Kühne, Thomas, Heiko Hamann, Svetlana Arifulina, and Gregor Engels. “Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application.” In Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016), 278--293. LNCS 9594, 2016. https://doi.org/10.1007/978-3-319-30668-1_18.","bibtex":"@inproceedings{Kühne_Hamann_Arifulina_Engels_2016, series={LNCS 9594}, title={Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application}, DOI={10.1007/978-3-319-30668-1_18}, booktitle={Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016)}, author={Kühne, Thomas and Hamann, Heiko and Arifulina, Svetlana and Engels, Gregor}, year={2016}, pages={278--293}, collection={LNCS 9594} }","mla":"Kühne, Thomas, et al. “Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application.” Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016), 2016, pp. 278--293, doi:10.1007/978-3-319-30668-1_18.","short":"T. Kühne, H. Hamann, S. Arifulina, G. Engels, in: Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016), 2016, pp. 278--293."},"series_title":"LNCS 9594","department":[{"_id":"66"},{"_id":"238"},{"_id":"63"}],"author":[{"full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne","id":"49079"},{"last_name":"Hamann","first_name":"Heiko","full_name":"Hamann, Heiko"},{"full_name":"Arifulina, Svetlana","first_name":"Svetlana","last_name":"Arifulina"},{"full_name":"Engels, Gregor","first_name":"Gregor","last_name":"Engels","id":"107"}]}]