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Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory. <i>Journal of Computational Chemistry</i>. 2013;34:1035-1045. doi:<a href=\"https://doi.org/10.1002/jcc.23230\">10.1002/jcc.23230</a>","ieee":"M. Rohrmüller, S. Herres-Pawlis, M. Witte, and W. G. Schmidt, “Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory,” <i>Journal of Computational Chemistry</i>, vol. 34, pp. 1035–1045, 2013, doi: <a href=\"https://doi.org/10.1002/jcc.23230\">10.1002/jcc.23230</a>.","chicago":"Rohrmüller, M., S. Herres-Pawlis, M. Witte, and Wolf Gero Schmidt. “Bis-μ-Oxo and μ-Η2:Η2-Peroxo Dicopper Complexes Studied within (Time-Dependent) Density-Functional and Many-Body Perturbation Theory.” <i>Journal of Computational Chemistry</i> 34 (2013): 1035–45. <a href=\"https://doi.org/10.1002/jcc.23230\">https://doi.org/10.1002/jcc.23230</a>.","apa":"Rohrmüller, M., Herres-Pawlis, S., Witte, M., &#38; Schmidt, W. G. (2013). Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory. <i>Journal of Computational Chemistry</i>, <i>34</i>, 1035–1045. <a href=\"https://doi.org/10.1002/jcc.23230\">https://doi.org/10.1002/jcc.23230</a>","short":"M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. Schmidt, Journal of Computational Chemistry 34 (2013) 1035–1045.","bibtex":"@article{Rohrmüller_Herres-Pawlis_Witte_Schmidt_2013, title={Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory}, volume={34}, DOI={<a href=\"https://doi.org/10.1002/jcc.23230\">10.1002/jcc.23230</a>}, journal={Journal of Computational Chemistry}, author={Rohrmüller, M. and Herres-Pawlis, S. and Witte, M. and Schmidt, Wolf Gero}, year={2013}, pages={1035–1045} }","mla":"Rohrmüller, M., et al. “Bis-μ-Oxo and μ-Η2:Η2-Peroxo Dicopper Complexes Studied within (Time-Dependent) Density-Functional and Many-Body Perturbation Theory.” <i>Journal of Computational Chemistry</i>, vol. 34, 2013, pp. 1035–45, doi:<a href=\"https://doi.org/10.1002/jcc.23230\">10.1002/jcc.23230</a>."},"publication_identifier":{"issn":["0192-8651"]},"publication_status":"published","language":[{"iso":"eng"}],"_id":"13527","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","status":"public","publication":"Journal of Computational Chemistry","type":"journal_article"},{"status":"public","type":"journal_article","article_type":"original","isi":"1","article_number":"195208","file_date_updated":"2020-08-30T14:53:40Z","_id":"13525","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"295"},{"_id":"296"},{"_id":"15"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","intvolume":"        87","citation":{"short":"A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013).","mla":"Riefer, Arthur, et al. “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles Calculations.” <i>Physical Review B</i>, vol. 87, no. 19, 195208, American Physical Society, 2013, doi:<a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">10.1103/PhysRevB.87.195208</a>.","bibtex":"@article{Riefer_Sanna_Schindlmayr_Schmidt_2013, title={Optical response of stoichiometric and congruent lithium niobate from first-principles calculations}, volume={87}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">10.1103/PhysRevB.87.195208</a>}, number={19195208}, journal={Physical Review B}, publisher={American Physical Society}, author={Riefer, Arthur and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2013} }","apa":"Riefer, A., Sanna, S., Schindlmayr, A., &#38; Schmidt, W. G. (2013). Optical response of stoichiometric and congruent lithium niobate from first-principles calculations. <i>Physical Review B</i>, <i>87</i>(19), Article 195208. <a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">https://doi.org/10.1103/PhysRevB.87.195208</a>","ieee":"A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response of stoichiometric and congruent lithium niobate from first-principles calculations,” <i>Physical Review B</i>, vol. 87, no. 19, Art. no. 195208, 2013, doi: <a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">10.1103/PhysRevB.87.195208</a>.","chicago":"Riefer, Arthur, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt. “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles Calculations.” <i>Physical Review B</i> 87, no. 19 (2013). <a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">https://doi.org/10.1103/PhysRevB.87.195208</a>.","ama":"Riefer A, Sanna S, Schindlmayr A, Schmidt WG. Optical response of stoichiometric and congruent lithium niobate from first-principles calculations. <i>Physical Review B</i>. 2013;87(19). doi:<a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">10.1103/PhysRevB.87.195208</a>"},"publication_identifier":{"eissn":["1550-235X"],"issn":["1098-0121"]},"has_accepted_license":"1","publication_status":"published","doi":"10.1103/PhysRevB.87.195208","oa":"1","date_updated":"2025-12-05T10:51:45Z","volume":87,"author":[{"full_name":"Riefer, Arthur","last_name":"Riefer","first_name":"Arthur"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"abstract":[{"lang":"eng","text":"The frequency-dependent dielectric function and the second-order polarizability tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations are based on the electronic structure obtained from density-functional theory. The subsequent application of the GW approximation to account for quasiparticle effects and the solution of the Bethe-Salpeter equation for the stoichiometric material yield a dielectric function that slightly overestimates the absorption onset and the oscillator strength in comparison with experimental measurements. Calculations at the level of the independent-particle approximation indicate that these deficiencies are, at least, partially related to the neglect of intrinsic defects typical for the congruent material. The second-order polarizability calculated within the independent-particle approximation predicts strong nonlinear coefficients for photon energies above 1.5 eV. The comparison with measured data suggests that the inclusion of self-energy effects in the nonlinear optical response leads to a better agreement with experiments. The intrinsic defects of congruent samples reduce the optical nonlinearities, in particular, for the 21 and 31 tensor components, further improving the agreement between experiments and theory."}],"file":[{"file_size":791961,"file_name":"PhysRevB.87.195208.pdf","creator":"schindlm","content_type":"application/pdf","description":"© 2013 American Physical Society","title":"Optical response of stoichiometric and congruent lithium niobate from first-principles calculations","access_level":"open_access","file_id":"18478","date_updated":"2020-08-30T14:53:40Z","date_created":"2020-08-27T22:06:46Z","relation":"main_file"}],"publication":"Physical Review B","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000319391000002"]},"year":"2013","quality_controlled":"1","issue":"19","title":"Optical response of stoichiometric and congruent lithium niobate from first-principles calculations","publisher":"American Physical Society","date_created":"2019-09-30T14:11:18Z"},{"date_updated":"2025-12-05T10:50:36Z","date_created":"2019-09-30T14:15:47Z","author":[{"last_name":"Eberhard","full_name":"Eberhard, Jens","first_name":"Jens"},{"first_name":"Ion","full_name":"Stoll, Ion","last_name":"Stoll"},{"full_name":"Brockhinke, Regina","last_name":"Brockhinke","first_name":"Regina"},{"last_name":"Neumann","full_name":"Neumann, Beate","first_name":"Beate"},{"first_name":"Hans-Georg","last_name":"Stammler","full_name":"Stammler, Hans-Georg"},{"full_name":"Riefer, Arthur","last_name":"Riefer","first_name":"Arthur"},{"last_name":"Rauls","full_name":"Rauls, Eva","first_name":"Eva"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"Jochen","full_name":"Mattay, Jochen","last_name":"Mattay"}],"volume":15,"title":"Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview","doi":"10.1039/c2ce26388b","publication_status":"published","publication_identifier":{"issn":["1466-8033"]},"issue":"21","year":"2013","citation":{"mla":"Eberhard, Jens, et al. “Structural Variety of 5-Fluoroarene-2-Aminopyrimidine in Comparison to 2-Aminopyrimidine Silver(i) Coordination Polymers: Progress Report and Overview.” <i>CrystEngComm</i>, vol. 15, no. 21, 4225, 2013, doi:<a href=\"https://doi.org/10.1039/c2ce26388b\">10.1039/c2ce26388b</a>.","short":"J. Eberhard, I. Stoll, R. Brockhinke, B. Neumann, H.-G. Stammler, A. Riefer, E. Rauls, W.G. Schmidt, J. Mattay, CrystEngComm 15 (2013).","bibtex":"@article{Eberhard_Stoll_Brockhinke_Neumann_Stammler_Riefer_Rauls_Schmidt_Mattay_2013, title={Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview}, volume={15}, DOI={<a href=\"https://doi.org/10.1039/c2ce26388b\">10.1039/c2ce26388b</a>}, number={214225}, journal={CrystEngComm}, author={Eberhard, Jens and Stoll, Ion and Brockhinke, Regina and Neumann, Beate and Stammler, Hans-Georg and Riefer, Arthur and Rauls, Eva and Schmidt, Wolf Gero and Mattay, Jochen}, year={2013} }","apa":"Eberhard, J., Stoll, I., Brockhinke, R., Neumann, B., Stammler, H.-G., Riefer, A., Rauls, E., Schmidt, W. G., &#38; Mattay, J. (2013). Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview. <i>CrystEngComm</i>, <i>15</i>(21), Article 4225. <a href=\"https://doi.org/10.1039/c2ce26388b\">https://doi.org/10.1039/c2ce26388b</a>","ieee":"J. Eberhard <i>et al.</i>, “Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview,” <i>CrystEngComm</i>, vol. 15, no. 21, Art. no. 4225, 2013, doi: <a href=\"https://doi.org/10.1039/c2ce26388b\">10.1039/c2ce26388b</a>.","chicago":"Eberhard, Jens, Ion Stoll, Regina Brockhinke, Beate Neumann, Hans-Georg Stammler, Arthur Riefer, Eva Rauls, Wolf Gero Schmidt, and Jochen Mattay. “Structural Variety of 5-Fluoroarene-2-Aminopyrimidine in Comparison to 2-Aminopyrimidine Silver(i) Coordination Polymers: Progress Report and Overview.” <i>CrystEngComm</i> 15, no. 21 (2013). <a href=\"https://doi.org/10.1039/c2ce26388b\">https://doi.org/10.1039/c2ce26388b</a>.","ama":"Eberhard J, Stoll I, Brockhinke R, et al. Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview. <i>CrystEngComm</i>. 2013;15(21). doi:<a href=\"https://doi.org/10.1039/c2ce26388b\">10.1039/c2ce26388b</a>"},"intvolume":"        15","_id":"13526","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"article_number":"4225","funded_apc":"1","language":[{"iso":"eng"}],"type":"journal_article","publication":"CrystEngComm","status":"public"},{"year":"2013","citation":{"apa":"Tautz, R., Da Como, E., Wiebeler, C., Soavi, G., Dumsch, I., Fröhlich, N., Grancini, G., Allard, S., Scherf, U., Cerullo, G., Schumacher, S., &#38; Feldmann, J. (2013). Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length. <i>Journal of the American Chemical Society</i>, 4282–4290. <a href=\"https://doi.org/10.1021/ja309252a\">https://doi.org/10.1021/ja309252a</a>","short":"R. Tautz, E. Da Como, C. Wiebeler, G. Soavi, I. Dumsch, N. Fröhlich, G. Grancini, S. Allard, U. Scherf, G. Cerullo, S. Schumacher, J. Feldmann, Journal of the American Chemical Society (2013) 4282–4290.","bibtex":"@article{Tautz_Da Como_Wiebeler_Soavi_Dumsch_Fröhlich_Grancini_Allard_Scherf_Cerullo_et al._2013, title={Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length}, DOI={<a href=\"https://doi.org/10.1021/ja309252a\">10.1021/ja309252a</a>}, journal={Journal of the American Chemical Society}, author={Tautz, Raphael and Da Como, Enrico and Wiebeler, Christian and Soavi, Giancarlo and Dumsch, Ines and Fröhlich, Nils and Grancini, Giulia and Allard, Sybille and Scherf, Ullrich and Cerullo, Giulio and et al.}, year={2013}, pages={4282–4290} }","mla":"Tautz, Raphael, et al. “Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length.” <i>Journal of the American Chemical Society</i>, 2013, pp. 4282–90, doi:<a href=\"https://doi.org/10.1021/ja309252a\">10.1021/ja309252a</a>.","ama":"Tautz R, Da Como E, Wiebeler C, et al. Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length. <i>Journal of the American Chemical Society</i>. Published online 2013:4282-4290. doi:<a href=\"https://doi.org/10.1021/ja309252a\">10.1021/ja309252a</a>","ieee":"R. Tautz <i>et al.</i>, “Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length,” <i>Journal of the American Chemical Society</i>, pp. 4282–4290, 2013, doi: <a href=\"https://doi.org/10.1021/ja309252a\">10.1021/ja309252a</a>.","chicago":"Tautz, Raphael, Enrico Da Como, Christian Wiebeler, Giancarlo Soavi, Ines Dumsch, Nils Fröhlich, Giulia Grancini, et al. “Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length.” <i>Journal of the American Chemical Society</i>, 2013, 4282–90. <a href=\"https://doi.org/10.1021/ja309252a\">https://doi.org/10.1021/ja309252a</a>."},"page":"4282-4290","publication_status":"published","publication_identifier":{"issn":["0002-7863","1520-5126"]},"title":"Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length","doi":"10.1021/ja309252a","date_updated":"2025-12-05T14:53:44Z","author":[{"first_name":"Raphael","last_name":"Tautz","full_name":"Tautz, Raphael"},{"first_name":"Enrico","full_name":"Da Como, Enrico","last_name":"Da Como"},{"first_name":"Christian","last_name":"Wiebeler","full_name":"Wiebeler, Christian"},{"first_name":"Giancarlo","last_name":"Soavi","full_name":"Soavi, Giancarlo"},{"full_name":"Dumsch, Ines","last_name":"Dumsch","first_name":"Ines"},{"first_name":"Nils","last_name":"Fröhlich","full_name":"Fröhlich, Nils"},{"last_name":"Grancini","full_name":"Grancini, Giulia","first_name":"Giulia"},{"first_name":"Sybille","last_name":"Allard","full_name":"Allard, Sybille"},{"first_name":"Ullrich","last_name":"Scherf","full_name":"Scherf, Ullrich"},{"first_name":"Giulio","full_name":"Cerullo, Giulio","last_name":"Cerullo"},{"last_name":"Schumacher","orcid":"0000-0003-4042-4951","id":"27271","full_name":"Schumacher, Stefan","first_name":"Stefan"},{"first_name":"Jochen","last_name":"Feldmann","full_name":"Feldmann, Jochen"}],"date_created":"2020-02-10T12:01:26Z","status":"public","type":"journal_article","publication":"Journal of the American Chemical Society","language":[{"iso":"eng"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"15867","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"27"}]},{"status":"public","publication":"Scientific Reports","type":"journal_article","language":[{"iso":"eng"}],"_id":"15866","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","year":"2013","citation":{"ama":"Ardizzone V, Lewandowski P, Luk MH, et al. Formation and control of Turing patterns in a coherent quantum fluid. <i>Scientific Reports</i>. Published online 2013. doi:<a href=\"https://doi.org/10.1038/srep03016\">10.1038/srep03016</a>","chicago":"Ardizzone, Vincenzo, Przemyslaw Lewandowski, M. H. Luk, Y. C. Tse, N. H. Kwong, Andreas Lücke, Marco Abbarchi, et al. “Formation and Control of Turing Patterns in a Coherent Quantum Fluid.” <i>Scientific Reports</i>, 2013. <a href=\"https://doi.org/10.1038/srep03016\">https://doi.org/10.1038/srep03016</a>.","ieee":"V. Ardizzone <i>et al.</i>, “Formation and control of Turing patterns in a coherent quantum fluid,” <i>Scientific Reports</i>, 2013, doi: <a href=\"https://doi.org/10.1038/srep03016\">10.1038/srep03016</a>.","mla":"Ardizzone, Vincenzo, et al. “Formation and Control of Turing Patterns in a Coherent Quantum Fluid.” <i>Scientific Reports</i>, 2013, doi:<a href=\"https://doi.org/10.1038/srep03016\">10.1038/srep03016</a>.","bibtex":"@article{Ardizzone_Lewandowski_Luk_Tse_Kwong_Lücke_Abbarchi_Baudin_Galopin_Bloch_et al._2013, title={Formation and control of Turing patterns in a coherent quantum fluid}, DOI={<a href=\"https://doi.org/10.1038/srep03016\">10.1038/srep03016</a>}, journal={Scientific Reports}, author={Ardizzone, Vincenzo and Lewandowski, Przemyslaw and Luk, M. H. and Tse, Y. C. and Kwong, N. H. and Lücke, Andreas and Abbarchi, Marco and Baudin, Emmanuel and Galopin, Elisabeth and Bloch, Jacqueline and et al.}, year={2013} }","short":"V. Ardizzone, P. Lewandowski, M.H. Luk, Y.C. Tse, N.H. Kwong, A. Lücke, M. Abbarchi, E. Baudin, E. Galopin, J. Bloch, A. Lemaitre, P.T. Leung, P. Roussignol, R. Binder, J. Tignon, S. Schumacher, Scientific Reports (2013).","apa":"Ardizzone, V., Lewandowski, P., Luk, M. H., Tse, Y. C., Kwong, N. H., Lücke, A., Abbarchi, M., Baudin, E., Galopin, E., Bloch, J., Lemaitre, A., Leung, P. T., Roussignol, P., Binder, R., Tignon, J., &#38; Schumacher, S. (2013). Formation and control of Turing patterns in a coherent quantum fluid. <i>Scientific Reports</i>. <a href=\"https://doi.org/10.1038/srep03016\">https://doi.org/10.1038/srep03016</a>"},"publication_identifier":{"issn":["2045-2322"]},"publication_status":"published","title":"Formation and control of Turing patterns in a coherent quantum fluid","doi":"10.1038/srep03016","date_updated":"2025-12-05T14:53:15Z","date_created":"2020-02-10T12:00:25Z","author":[{"last_name":"Ardizzone","full_name":"Ardizzone, Vincenzo","first_name":"Vincenzo"},{"last_name":"Lewandowski","full_name":"Lewandowski, Przemyslaw","first_name":"Przemyslaw"},{"last_name":"Luk","full_name":"Luk, M. H.","first_name":"M. H."},{"full_name":"Tse, Y. C.","last_name":"Tse","first_name":"Y. C."},{"last_name":"Kwong","full_name":"Kwong, N. H.","first_name":"N. H."},{"first_name":"Andreas","last_name":"Lücke","full_name":"Lücke, Andreas"},{"last_name":"Abbarchi","full_name":"Abbarchi, Marco","first_name":"Marco"},{"full_name":"Baudin, Emmanuel","last_name":"Baudin","first_name":"Emmanuel"},{"last_name":"Galopin","full_name":"Galopin, Elisabeth","first_name":"Elisabeth"},{"full_name":"Bloch, Jacqueline","last_name":"Bloch","first_name":"Jacqueline"},{"first_name":"Aristide","last_name":"Lemaitre","full_name":"Lemaitre, Aristide"},{"full_name":"Leung, P. T.","last_name":"Leung","first_name":"P. T."},{"last_name":"Roussignol","full_name":"Roussignol, Philippe","first_name":"Philippe"},{"last_name":"Binder","full_name":"Binder, Rolf","first_name":"Rolf"},{"full_name":"Tignon, Jerome","last_name":"Tignon","first_name":"Jerome"},{"orcid":"0000-0003-4042-4951","last_name":"Schumacher","full_name":"Schumacher, Stefan","id":"27271","first_name":"Stefan"}]},{"status":"public","publication":"Physical Review B","type":"journal_article","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"15868","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"ama":"Luk MH, Tse YC, Kwong NH, et al. Transverse optical instability patterns in semiconductor microcavities: Polariton scattering and low-intensity all-optical switching. <i>Physical Review B</i>. Published online 2013. doi:<a href=\"https://doi.org/10.1103/physrevb.87.205307\">10.1103/physrevb.87.205307</a>","ieee":"M. H. Luk <i>et al.</i>, “Transverse optical instability patterns in semiconductor microcavities: Polariton scattering and low-intensity all-optical switching,” <i>Physical Review B</i>, 2013, doi: <a href=\"https://doi.org/10.1103/physrevb.87.205307\">10.1103/physrevb.87.205307</a>.","chicago":"Luk, M. H., Y. C. Tse, N. H. Kwong, P. T. Leung, Przemyslaw Lewandowski, R. Binder, and Stefan Schumacher. “Transverse Optical Instability Patterns in Semiconductor Microcavities: Polariton Scattering and Low-Intensity All-Optical Switching.” <i>Physical Review B</i>, 2013. <a href=\"https://doi.org/10.1103/physrevb.87.205307\">https://doi.org/10.1103/physrevb.87.205307</a>.","apa":"Luk, M. H., Tse, Y. C., Kwong, N. H., Leung, P. T., Lewandowski, P., Binder, R., &#38; Schumacher, S. (2013). Transverse optical instability patterns in semiconductor microcavities: Polariton scattering and low-intensity all-optical switching. <i>Physical Review B</i>. <a href=\"https://doi.org/10.1103/physrevb.87.205307\">https://doi.org/10.1103/physrevb.87.205307</a>","short":"M.H. Luk, Y.C. Tse, N.H. Kwong, P.T. Leung, P. Lewandowski, R. Binder, S. Schumacher, Physical Review B (2013).","mla":"Luk, M. H., et al. “Transverse Optical Instability Patterns in Semiconductor Microcavities: Polariton Scattering and Low-Intensity All-Optical Switching.” <i>Physical Review B</i>, 2013, doi:<a href=\"https://doi.org/10.1103/physrevb.87.205307\">10.1103/physrevb.87.205307</a>.","bibtex":"@article{Luk_Tse_Kwong_Leung_Lewandowski_Binder_Schumacher_2013, title={Transverse optical instability patterns in semiconductor microcavities: Polariton scattering and low-intensity all-optical switching}, DOI={<a href=\"https://doi.org/10.1103/physrevb.87.205307\">10.1103/physrevb.87.205307</a>}, journal={Physical Review B}, author={Luk, M. H. and Tse, Y. C. and Kwong, N. H. and Leung, P. T. and Lewandowski, Przemyslaw and Binder, R. and Schumacher, Stefan}, year={2013} }"},"year":"2013","publication_identifier":{"issn":["1098-0121","1550-235X"]},"publication_status":"published","doi":"10.1103/physrevb.87.205307","title":"Transverse optical instability patterns in semiconductor microcavities: Polariton scattering and low-intensity all-optical switching","author":[{"last_name":"Luk","full_name":"Luk, M. H.","first_name":"M. H."},{"full_name":"Tse, Y. C.","last_name":"Tse","first_name":"Y. C."},{"last_name":"Kwong","full_name":"Kwong, N. H.","first_name":"N. H."},{"first_name":"P. T.","last_name":"Leung","full_name":"Leung, P. T."},{"first_name":"Przemyslaw","full_name":"Lewandowski, Przemyslaw","last_name":"Lewandowski"},{"first_name":"R.","full_name":"Binder, R.","last_name":"Binder"},{"first_name":"Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher","full_name":"Schumacher, Stefan","id":"27271"}],"date_created":"2020-02-10T12:02:14Z","date_updated":"2025-12-05T14:54:10Z"},{"status":"public","publication":"ULTRAFAST PHENOMENA AND NANOPHOTONICS XVII","type":"journal_article","language":[{"iso":"eng"}],"article_type":"original","department":[{"_id":"15"},{"_id":"230"},{"_id":"35"},{"_id":"170"},{"_id":"297"}],"user_id":"16199","_id":"4353","citation":{"ieee":"S. Schumacher and A. Zrenner, “Two-photon physics with quantum-dot biexcitons,” <i>ULTRAFAST PHENOMENA AND NANOPHOTONICS XVII</i>, 2013, doi: <a href=\"https://doi.org/10.1117/12.2004191\">10.1117/12.2004191</a>.","chicago":"Schumacher, Stefan, and Artur Zrenner. “Two-Photon Physics with Quantum-Dot Biexcitons.” <i>ULTRAFAST PHENOMENA AND NANOPHOTONICS XVII</i>, 2013. <a href=\"https://doi.org/10.1117/12.2004191\">https://doi.org/10.1117/12.2004191</a>.","ama":"Schumacher S, Zrenner A. Two-photon physics with quantum-dot biexcitons. <i>ULTRAFAST PHENOMENA AND NANOPHOTONICS XVII</i>. Published online 2013. doi:<a href=\"https://doi.org/10.1117/12.2004191\">10.1117/12.2004191</a>","bibtex":"@article{Schumacher_Zrenner_2013, title={Two-photon physics with quantum-dot biexcitons}, DOI={<a href=\"https://doi.org/10.1117/12.2004191\">10.1117/12.2004191</a>}, journal={ULTRAFAST PHENOMENA AND NANOPHOTONICS XVII}, author={Schumacher, Stefan and Zrenner, Artur}, year={2013} }","short":"S. Schumacher, A. Zrenner, ULTRAFAST PHENOMENA AND NANOPHOTONICS XVII (2013).","mla":"Schumacher, Stefan, and Artur Zrenner. “Two-Photon Physics with Quantum-Dot Biexcitons.” <i>ULTRAFAST PHENOMENA AND NANOPHOTONICS XVII</i>, 2013, doi:<a href=\"https://doi.org/10.1117/12.2004191\">10.1117/12.2004191</a>.","apa":"Schumacher, S., &#38; Zrenner, A. (2013). Two-photon physics with quantum-dot biexcitons. <i>ULTRAFAST PHENOMENA AND NANOPHOTONICS XVII</i>. <a href=\"https://doi.org/10.1117/12.2004191\">https://doi.org/10.1117/12.2004191</a>"},"year":"2013","publication_identifier":{"issn":["0277-786X"]},"doi":"10.1117/12.2004191","title":"Two-photon physics with quantum-dot biexcitons","author":[{"first_name":"Stefan","full_name":"Schumacher, Stefan","id":"27271","orcid":"0000-0003-4042-4951","last_name":"Schumacher"},{"first_name":"Artur","orcid":"0000-0002-5190-0944","last_name":"Zrenner","full_name":"Zrenner, Artur","id":"606"}],"date_created":"2018-09-04T14:18:54Z","date_updated":"2025-12-05T14:52:46Z"},{"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"297"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"15871","language":[{"iso":"eng"}],"article_number":"035429","type":"journal_article","publication":"Physical Review B","status":"public","abstract":[{"lang":"eng","text":"We derive a transparent and easy-to-use analytic expression for the selection rules and the optical dipole matrix elements for carbon nanotubes of arbitrary chirality in the presence of axial magnetic fields using a single-orbital π-electron tight-binding model. From this, we calculate the linear absorption spectrum for arbitrary polarization directions of the incident light, providing insight into all optically allowed transition. We show that the transverse absorption peaks can be selectively excited with circularly polarized light and spectrally resolved in an axial magnetic field."}],"date_created":"2020-02-10T12:04:34Z","author":[{"last_name":"Liu","full_name":"Liu, Hong","first_name":"Hong"},{"first_name":"Stefan","id":"27271","full_name":"Schumacher, Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher"},{"id":"344","full_name":"Meier, Torsten","orcid":"0000-0001-8864-2072","last_name":"Meier","first_name":"Torsten"}],"volume":88,"date_updated":"2025-12-05T14:55:03Z","doi":"10.1103/physrevb.88.035429","title":"Selection rules and linear absorption spectra of carbon nanotubes in axial magnetic fields","issue":"3","publication_status":"published","publication_identifier":{"issn":["1098-0121","1550-235X"]},"citation":{"mla":"Liu, Hong, et al. “Selection Rules and Linear Absorption Spectra of Carbon Nanotubes in Axial Magnetic Fields.” <i>Physical Review B</i>, vol. 88, no. 3, 035429, 2013, doi:<a href=\"https://doi.org/10.1103/physrevb.88.035429\">10.1103/physrevb.88.035429</a>.","bibtex":"@article{Liu_Schumacher_Meier_2013, title={Selection rules and linear absorption spectra of carbon nanotubes in axial magnetic fields}, volume={88}, DOI={<a href=\"https://doi.org/10.1103/physrevb.88.035429\">10.1103/physrevb.88.035429</a>}, number={3035429}, journal={Physical Review B}, author={Liu, Hong and Schumacher, Stefan and Meier, Torsten}, year={2013} }","short":"H. Liu, S. Schumacher, T. Meier, Physical Review B 88 (2013).","apa":"Liu, H., Schumacher, S., &#38; Meier, T. (2013). Selection rules and linear absorption spectra of carbon nanotubes in axial magnetic fields. <i>Physical Review B</i>, <i>88</i>(3), Article 035429. <a href=\"https://doi.org/10.1103/physrevb.88.035429\">https://doi.org/10.1103/physrevb.88.035429</a>","ama":"Liu H, Schumacher S, Meier T. Selection rules and linear absorption spectra of carbon nanotubes in axial magnetic fields. <i>Physical Review B</i>. 2013;88(3). doi:<a href=\"https://doi.org/10.1103/physrevb.88.035429\">10.1103/physrevb.88.035429</a>","chicago":"Liu, Hong, Stefan Schumacher, and Torsten Meier. “Selection Rules and Linear Absorption Spectra of Carbon Nanotubes in Axial Magnetic Fields.” <i>Physical Review B</i> 88, no. 3 (2013). <a href=\"https://doi.org/10.1103/physrevb.88.035429\">https://doi.org/10.1103/physrevb.88.035429</a>.","ieee":"H. Liu, S. Schumacher, and T. Meier, “Selection rules and linear absorption spectra of carbon nanotubes in axial magnetic fields,” <i>Physical Review B</i>, vol. 88, no. 3, Art. no. 035429, 2013, doi: <a href=\"https://doi.org/10.1103/physrevb.88.035429\">10.1103/physrevb.88.035429</a>."},"intvolume":"        88","year":"2013"},{"type":"journal_article","publication":"The Journal of Physical Chemistry C","status":"public","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"15870","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"language":[{"iso":"eng"}],"publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"year":"2013","citation":{"ieee":"S. Ling, S. Schumacher, I. Galbraith, and M. J. Paterson, “Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes,” <i>The Journal of Physical Chemistry C</i>, pp. 6889–6895, 2013, doi: <a href=\"https://doi.org/10.1021/jp401359a\">10.1021/jp401359a</a>.","chicago":"Ling, Sanliang, Stefan Schumacher, Ian Galbraith, and Martin J. Paterson. “Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes.” <i>The Journal of Physical Chemistry C</i>, 2013, 6889–95. <a href=\"https://doi.org/10.1021/jp401359a\">https://doi.org/10.1021/jp401359a</a>.","ama":"Ling S, Schumacher S, Galbraith I, Paterson MJ. Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes. <i>The Journal of Physical Chemistry C</i>. Published online 2013:6889-6895. doi:<a href=\"https://doi.org/10.1021/jp401359a\">10.1021/jp401359a</a>","short":"S. Ling, S. Schumacher, I. Galbraith, M.J. Paterson, The Journal of Physical Chemistry C (2013) 6889–6895.","bibtex":"@article{Ling_Schumacher_Galbraith_Paterson_2013, title={Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes}, DOI={<a href=\"https://doi.org/10.1021/jp401359a\">10.1021/jp401359a</a>}, journal={The Journal of Physical Chemistry C}, author={Ling, Sanliang and Schumacher, Stefan and Galbraith, Ian and Paterson, Martin J.}, year={2013}, pages={6889–6895} }","mla":"Ling, Sanliang, et al. “Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes.” <i>The Journal of Physical Chemistry C</i>, 2013, pp. 6889–95, doi:<a href=\"https://doi.org/10.1021/jp401359a\">10.1021/jp401359a</a>.","apa":"Ling, S., Schumacher, S., Galbraith, I., &#38; Paterson, M. J. (2013). Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes. <i>The Journal of Physical Chemistry C</i>, 6889–6895. <a href=\"https://doi.org/10.1021/jp401359a\">https://doi.org/10.1021/jp401359a</a>"},"page":"6889-6895","date_updated":"2025-12-05T14:54:35Z","author":[{"last_name":"Ling","full_name":"Ling, Sanliang","first_name":"Sanliang"},{"full_name":"Schumacher, Stefan","id":"27271","last_name":"Schumacher","orcid":"0000-0003-4042-4951","first_name":"Stefan"},{"first_name":"Ian","full_name":"Galbraith, Ian","last_name":"Galbraith"},{"full_name":"Paterson, Martin J.","last_name":"Paterson","first_name":"Martin J."}],"date_created":"2020-02-10T12:03:41Z","title":"Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes","doi":"10.1021/jp401359a"},{"publication_status":"published","publication_identifier":{"issn":["0015-0193","1563-5112"]},"citation":{"apa":"Riefer, A., Sanna, S., &#38; Schmidt, W. G. (2013). LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. <i>Ferroelectrics</i>, <i>447</i>, 78–85. <a href=\"https://doi.org/10.1080/00150193.2013.821904\">https://doi.org/10.1080/00150193.2013.821904</a>","mla":"Riefer, A., et al. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.” <i>Ferroelectrics</i>, vol. 447, 2013, pp. 78–85, doi:<a href=\"https://doi.org/10.1080/00150193.2013.821904\">10.1080/00150193.2013.821904</a>.","short":"A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.","bibtex":"@article{Riefer_Sanna_Schmidt_2013, title={LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations}, volume={447}, DOI={<a href=\"https://doi.org/10.1080/00150193.2013.821904\">10.1080/00150193.2013.821904</a>}, journal={Ferroelectrics}, author={Riefer, A. and Sanna, S. and Schmidt, Wolf Gero}, year={2013}, pages={78–85} }","ieee":"A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations,” <i>Ferroelectrics</i>, vol. 447, pp. 78–85, 2013, doi: <a href=\"https://doi.org/10.1080/00150193.2013.821904\">10.1080/00150193.2013.821904</a>.","chicago":"Riefer, A., S. Sanna, and Wolf Gero Schmidt. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.” <i>Ferroelectrics</i> 447 (2013): 78–85. <a href=\"https://doi.org/10.1080/00150193.2013.821904\">https://doi.org/10.1080/00150193.2013.821904</a>.","ama":"Riefer A, Sanna S, Schmidt WG. LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. <i>Ferroelectrics</i>. 2013;447:78-85. doi:<a href=\"https://doi.org/10.1080/00150193.2013.821904\">10.1080/00150193.2013.821904</a>"},"page":"78-85","intvolume":"       447","year":"2013","author":[{"first_name":"A.","full_name":"Riefer, A.","last_name":"Riefer"},{"first_name":"S.","last_name":"Sanna","full_name":"Sanna, S."},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"date_created":"2019-10-15T06:45:01Z","volume":447,"date_updated":"2025-12-16T07:52:52Z","doi":"10.1080/00150193.2013.821904","title":"LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations","type":"journal_article","publication":"Ferroelectrics","status":"public","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13819","funded_apc":"1","language":[{"iso":"eng"}]},{"date_created":"2020-08-27T21:48:43Z","publisher":"Springer","title":"Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations","quality_controlled":"1","year":"2013","external_id":{"isi":["000360004100009"]},"language":[{"iso":"eng"}],"ddc":["530"],"publication":"High Performance Computing in Science and Engineering ‘13","file":[{"creator":"schindlm","file_size":517819,"file_name":"Riefer2013_Chapter_LithiumNiobateDielectricFuncti.pdf","content_type":"application/pdf","date_updated":"2020-08-30T14:57:36Z","date_created":"2020-08-28T15:34:44Z","description":"© 2013 Springer International Publishing, Switzerland","title":"Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations","file_id":"18586","access_level":"closed","relation":"main_file"}],"abstract":[{"text":"The frequency-dependent dielectric function and the second-order polarizability tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations are based on the electronic structure obtained from density-functional theory. The subsequent application of the GW approximation to account for quasiparticle effects and the solution of the Bethe–Salpeter equation yield a dielectric function for the stoichiometric material that slightly overestimates the absorption onset and the oscillator strength in comparison with experimental measurements. Calculations at the level of the independent-particle approximation indicate that these deficiencies are at least partially related to the neglect of intrinsic defects typical for the congruent material. The second-order polarizability calculated within the independent-particle approximation predicts strong nonlinear coefficients for photon energies above 1.5 eV. The comparison with measured data suggests that self-energy effects improve the agreement between experiment and theory. The intrinsic defects of congruent samples reduce the optical nonlinearities, in particular for the 21 and 31 tensor components, further improving the agreement with measured data.","lang":"eng"}],"author":[{"full_name":"Riefer, Arthur","last_name":"Riefer","first_name":"Arthur"},{"first_name":"Martin","last_name":"Rohrmüller","full_name":"Rohrmüller, Martin"},{"last_name":"Landmann","full_name":"Landmann, Marc","first_name":"Marc"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"},{"first_name":"Eva","full_name":"Rauls, Eva","last_name":"Rauls"},{"last_name":"Vollmers","full_name":"Vollmers, Nora Jenny","first_name":"Nora Jenny"},{"last_name":"Hölscher","full_name":"Hölscher, Rebecca","first_name":"Rebecca"},{"full_name":"Witte, Matthias","last_name":"Witte","first_name":"Matthias"},{"first_name":"Yanlu","last_name":"Li","full_name":"Li, Yanlu"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"date_updated":"2025-12-16T08:07:02Z","doi":"10.1007/978-3-319-02165-2_8","publication_identifier":{"eisbn":["978-3-319-02165-2"],"isbn":["978-3-319-02164-5"]},"has_accepted_license":"1","publication_status":"published","page":"93-104","citation":{"chicago":"Riefer, Arthur, Martin Rohrmüller, Marc Landmann, Simone Sanna, Eva Rauls, Nora Jenny Vollmers, Rebecca Hölscher, et al. “Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.” In <i>High Performance Computing in Science and Engineering ‘13</i>, edited by Wolfgang E. Nagel, Dietmar H. Kröner, and Michael M. Resch, 93–104. Transactions of the High Performance Computing Center, Stuttgart. Cham: Springer, 2013. <a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">https://doi.org/10.1007/978-3-319-02165-2_8</a>.","ieee":"A. Riefer <i>et al.</i>, “Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations,” in <i>High Performance Computing in Science and Engineering ‘13</i>, W. E. Nagel, D. H. Kröner, and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104.","ama":"Riefer A, Rohrmüller M, Landmann M, et al. Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In: Nagel WE, Kröner DH, Resch MM, eds. <i>High Performance Computing in Science and Engineering ‘13</i>. Transactions of the High Performance Computing Center, Stuttgart. Springer; 2013:93-104. doi:<a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">10.1007/978-3-319-02165-2_8</a>","apa":"Riefer, A., Rohrmüller, M., Landmann, M., Sanna, S., Rauls, E., Vollmers, N. J., Hölscher, R., Witte, M., Li, Y., Gerstmann, U., Schindlmayr, A., &#38; Schmidt, W. G. (2013). Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations. In W. E. Nagel, D. H. Kröner, &#38; M. M. Resch (Eds.), <i>High Performance Computing in Science and Engineering ‘13</i> (pp. 93–104). Springer. <a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">https://doi.org/10.1007/978-3-319-02165-2_8</a>","bibtex":"@inbook{Riefer_Rohrmüller_Landmann_Sanna_Rauls_Vollmers_Hölscher_Witte_Li_Gerstmann_et al._2013, place={Cham}, series={Transactions of the High Performance Computing Center, Stuttgart}, title={Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations}, DOI={<a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">10.1007/978-3-319-02165-2_8</a>}, booktitle={High Performance Computing in Science and Engineering ‘13}, publisher={Springer}, author={Riefer, Arthur and Rohrmüller, Martin and Landmann, Marc and Sanna, Simone and Rauls, Eva and Vollmers, Nora Jenny and Hölscher, Rebecca and Witte, Matthias and Li, Yanlu and Gerstmann, Uwe and et al.}, editor={Nagel, Wolfgang E. and Kröner, Dietmar H. and Resch, Michael M.}, year={2013}, pages={93–104}, collection={Transactions of the High Performance Computing Center, Stuttgart} }","short":"A. Riefer, M. Rohrmüller, M. Landmann, S. Sanna, E. Rauls, N.J. Vollmers, R. Hölscher, M. Witte, Y. Li, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, in: W.E. Nagel, D.H. Kröner, M.M. Resch (Eds.), High Performance Computing in Science and Engineering ‘13, Springer, Cham, 2013, pp. 93–104.","mla":"Riefer, Arthur, et al. “Lithium Niobate Dielectric Function and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.” <i>High Performance Computing in Science and Engineering ‘13</i>, edited by Wolfgang E. Nagel et al., Springer, 2013, pp. 93–104, doi:<a href=\"https://doi.org/10.1007/978-3-319-02165-2_8\">10.1007/978-3-319-02165-2_8</a>."},"place":"Cham","department":[{"_id":"296"},{"_id":"295"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","series_title":"Transactions of the High Performance Computing Center, Stuttgart","_id":"18475","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"file_date_updated":"2020-08-30T14:57:36Z","isi":"1","type":"book_chapter","status":"public","editor":[{"last_name":"Nagel","full_name":"Nagel, Wolfgang E.","first_name":"Wolfgang E."},{"first_name":"Dietmar H.","full_name":"Kröner, Dietmar H.","last_name":"Kröner"},{"first_name":"Michael M.","last_name":"Resch","full_name":"Resch, Michael M."}]},{"year":"2013","issue":"11","quality_controlled":"1","title":"HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation","date_created":"2020-08-27T21:59:44Z","publisher":"American Physical Society","file":[{"content_type":"application/pdf","creator":"schindlm","file_name":"PhysRevB.88.115438.pdf","file_size":4438475,"relation":"main_file","date_created":"2020-08-27T22:01:50Z","date_updated":"2020-08-30T14:58:43Z","access_level":"open_access","file_id":"18477","description":"© 2013 American Physical Society","title":"HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation"}],"abstract":[{"text":"We investigate the band dispersion and relevant electronic properties of rubrene single crystals within the GW approximation. Due to the self-energy correction, the dispersion of the highest occupied molecular orbital (HOMO) band increases by 0.10 eV compared to the dispersion of the Kohn-Sham eigenvalues within the generalized gradient approximation, and the effective hole mass consequently decreases. The resulting value of 0.90 times the electron rest mass along the Γ-Y direction in the Brillouin zone is closer to experimental measurements than that obtained from density-functional theory. The enhanced bandwidth is explained in terms of the intermolecular hybridization of the HOMO(Y) wave function along the stacking direction of the molecules. Overall, our results support the bandlike interpretation of charge-carrier transport in rubrene.","lang":"eng"}],"publication":"Physical Review B","language":[{"iso":"eng"}],"ddc":["530"],"external_id":{"isi":["000325175600010"]},"intvolume":"        88","citation":{"ama":"Yanagisawa S, Morikawa Y, Schindlmayr A. HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation. <i>Physical Review B</i>. 2013;88(11). doi:<a href=\"https://doi.org/10.1103/PhysRevB.88.115438\">10.1103/PhysRevB.88.115438</a>","chicago":"Yanagisawa, Susumu, Yoshitada Morikawa, and Arno Schindlmayr. “HOMO Band Dispersion of Crystalline Rubrene: Effects of Self-Energy Corrections within the GW Approximation.” <i>Physical Review B</i> 88, no. 11 (2013). <a href=\"https://doi.org/10.1103/PhysRevB.88.115438\">https://doi.org/10.1103/PhysRevB.88.115438</a>.","ieee":"S. Yanagisawa, Y. Morikawa, and A. Schindlmayr, “HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation,” <i>Physical Review B</i>, vol. 88, no. 11, Art. no. 115438, 2013, doi: <a href=\"https://doi.org/10.1103/PhysRevB.88.115438\">10.1103/PhysRevB.88.115438</a>.","mla":"Yanagisawa, Susumu, et al. “HOMO Band Dispersion of Crystalline Rubrene: Effects of Self-Energy Corrections within the GW Approximation.” <i>Physical Review B</i>, vol. 88, no. 11, 115438, American Physical Society, 2013, doi:<a href=\"https://doi.org/10.1103/PhysRevB.88.115438\">10.1103/PhysRevB.88.115438</a>.","bibtex":"@article{Yanagisawa_Morikawa_Schindlmayr_2013, title={HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation}, volume={88}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.88.115438\">10.1103/PhysRevB.88.115438</a>}, number={11115438}, journal={Physical Review B}, publisher={American Physical Society}, author={Yanagisawa, Susumu and Morikawa, Yoshitada and Schindlmayr, Arno}, year={2013} }","short":"S. Yanagisawa, Y. Morikawa, A. Schindlmayr, Physical Review B 88 (2013).","apa":"Yanagisawa, S., Morikawa, Y., &#38; Schindlmayr, A. (2013). HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation. <i>Physical Review B</i>, <i>88</i>(11), Article 115438. <a href=\"https://doi.org/10.1103/PhysRevB.88.115438\">https://doi.org/10.1103/PhysRevB.88.115438</a>"},"publication_identifier":{"eissn":["1550-235X"],"issn":["1098-0121"]},"has_accepted_license":"1","publication_status":"published","doi":"10.1103/PhysRevB.88.115438","volume":88,"author":[{"first_name":"Susumu","full_name":"Yanagisawa, Susumu","last_name":"Yanagisawa"},{"last_name":"Morikawa","full_name":"Morikawa, Yoshitada","first_name":"Yoshitada"},{"full_name":"Schindlmayr, Arno","id":"458","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno"}],"date_updated":"2025-12-16T08:08:02Z","oa":"1","status":"public","type":"journal_article","file_date_updated":"2020-08-30T14:58:43Z","article_number":"115438","isi":"1","article_type":"original","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"user_id":"16199","_id":"18476"},{"_id":"18479","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"user_id":"16199","article_number":"075104","isi":"1","article_type":"original","file_date_updated":"2020-08-30T14:54:49Z","type":"journal_article","status":"public","oa":"1","date_updated":"2025-12-16T11:08:31Z","volume":87,"author":[{"first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno","id":"458"}],"doi":"10.1103/PhysRevB.87.075104","publication_identifier":{"issn":["1098-0121"],"eissn":["1550-235X"]},"has_accepted_license":"1","publication_status":"published","intvolume":"        87","citation":{"short":"A. Schindlmayr, Physical Review B 87 (2013).","bibtex":"@article{Schindlmayr_2013, title={Analytic evaluation of the electronic self-energy in the GW approximation for two electrons on a sphere}, volume={87}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.87.075104\">10.1103/PhysRevB.87.075104</a>}, number={7075104}, journal={Physical Review B}, publisher={American Physical Society}, author={Schindlmayr, Arno}, year={2013} }","mla":"Schindlmayr, Arno. “Analytic Evaluation of the Electronic Self-Energy in the GW Approximation for Two Electrons on a Sphere.” <i>Physical Review B</i>, vol. 87, no. 7, 075104, American Physical Society, 2013, doi:<a href=\"https://doi.org/10.1103/PhysRevB.87.075104\">10.1103/PhysRevB.87.075104</a>.","apa":"Schindlmayr, A. (2013). Analytic evaluation of the electronic self-energy in the GW approximation for two electrons on a sphere. <i>Physical Review B</i>, <i>87</i>(7), Article 075104. <a href=\"https://doi.org/10.1103/PhysRevB.87.075104\">https://doi.org/10.1103/PhysRevB.87.075104</a>","ieee":"A. Schindlmayr, “Analytic evaluation of the electronic self-energy in the GW approximation for two electrons on a sphere,” <i>Physical Review B</i>, vol. 87, no. 7, Art. no. 075104, 2013, doi: <a href=\"https://doi.org/10.1103/PhysRevB.87.075104\">10.1103/PhysRevB.87.075104</a>.","chicago":"Schindlmayr, Arno. “Analytic Evaluation of the Electronic Self-Energy in the GW Approximation for Two Electrons on a Sphere.” <i>Physical Review B</i> 87, no. 7 (2013). <a href=\"https://doi.org/10.1103/PhysRevB.87.075104\">https://doi.org/10.1103/PhysRevB.87.075104</a>.","ama":"Schindlmayr A. Analytic evaluation of the electronic self-energy in the GW approximation for two electrons on a sphere. <i>Physical Review B</i>. 2013;87(7). doi:<a href=\"https://doi.org/10.1103/PhysRevB.87.075104\">10.1103/PhysRevB.87.075104</a>"},"external_id":{"arxiv":["1302.6368"],"isi":["000314682500002"]},"ddc":["530"],"language":[{"iso":"eng"}],"publication":"Physical Review B","abstract":[{"text":"The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated numerically even for very simple systems. In this paper I describe a nontrivial model consisting of two electrons on the surface of a sphere, interacting with the normal long-range Coulomb potential, and show that the GW self-energy, in the absence of self-consistency, can in fact be derived completely analytically in this case. The resulting expression is subsequently used to analyze the convergence of the energy gap between the highest occupied and the lowest unoccupied quasiparticle orbital with respect to the total number of states included in the spectral summations. The asymptotic formula for the truncation error obtained in this way, whose dominant contribution is proportional to the cutoff energy to the power −3/2, may be adapted to extrapolate energy gaps in other systems.","lang":"eng"}],"file":[{"title":"Analytic evaluation of the electronic self-energy in the GW approximation for two electrons on a sphere","description":"© 2013 American Physical Society","access_level":"open_access","file_id":"18541","date_updated":"2020-08-30T14:54:49Z","date_created":"2020-08-28T10:01:56Z","relation":"main_file","file_size":229196,"file_name":"PhysRevB.87.075104.pdf","creator":"schindlm","content_type":"application/pdf"}],"publisher":"American Physical Society","date_created":"2020-08-27T22:09:04Z","title":"Analytic evaluation of the electronic self-energy in the GW approximation for two electrons on a sphere","quality_controlled":"1","issue":"7","year":"2013"},{"intvolume":"        10","citation":{"mla":"Sharapova, Polina, and O. V. Tikhonova. “Coherent Control of Interaction and Entanglement of a Rydberg Atom with Few Photons.” <i>Laser Physics Letters</i>, vol. 10, no. 7, 075204, IOP Publishing, 2013, doi:<a href=\"https://doi.org/10.1088/1612-2011/10/7/075204\">10.1088/1612-2011/10/7/075204</a>.","bibtex":"@article{Sharapova_Tikhonova_2013, title={Coherent control of interaction and entanglement of a Rydberg atom with few photons}, volume={10}, DOI={<a href=\"https://doi.org/10.1088/1612-2011/10/7/075204\">10.1088/1612-2011/10/7/075204</a>}, number={7075204}, journal={Laser Physics Letters}, publisher={IOP Publishing}, author={Sharapova, Polina and Tikhonova, O V}, year={2013} }","short":"P. Sharapova, O.V. Tikhonova, Laser Physics Letters 10 (2013).","apa":"Sharapova, P., &#38; Tikhonova, O. V. (2013). Coherent control of interaction and entanglement of a Rydberg atom with few photons. <i>Laser Physics Letters</i>, <i>10</i>(7), Article 075204. <a href=\"https://doi.org/10.1088/1612-2011/10/7/075204\">https://doi.org/10.1088/1612-2011/10/7/075204</a>","ieee":"P. Sharapova and O. V. Tikhonova, “Coherent control of interaction and entanglement of a Rydberg atom with few photons,” <i>Laser Physics Letters</i>, vol. 10, no. 7, Art. no. 075204, 2013, doi: <a href=\"https://doi.org/10.1088/1612-2011/10/7/075204\">10.1088/1612-2011/10/7/075204</a>.","chicago":"Sharapova, Polina, and O V Tikhonova. “Coherent Control of Interaction and Entanglement of a Rydberg Atom with Few Photons.” <i>Laser Physics Letters</i> 10, no. 7 (2013). <a href=\"https://doi.org/10.1088/1612-2011/10/7/075204\">https://doi.org/10.1088/1612-2011/10/7/075204</a>.","ama":"Sharapova P, Tikhonova OV. Coherent control of interaction and entanglement of a Rydberg atom with few photons. <i>Laser Physics Letters</i>. 2013;10(7). doi:<a href=\"https://doi.org/10.1088/1612-2011/10/7/075204\">10.1088/1612-2011/10/7/075204</a>"},"year":"2013","issue":"7","publication_identifier":{"issn":["1612-2011","1612-202X"]},"publication_status":"published","doi":"10.1088/1612-2011/10/7/075204","title":"Coherent control of interaction and entanglement of a Rydberg atom with few photons","volume":10,"date_created":"2023-01-26T14:32:19Z","author":[{"last_name":"Sharapova","full_name":"Sharapova, Polina","id":"60286","first_name":"Polina"},{"full_name":"Tikhonova, O V","last_name":"Tikhonova","first_name":"O V"}],"publisher":"IOP Publishing","date_updated":"2025-12-16T11:16:19Z","status":"public","publication":"Laser Physics Letters","type":"journal_article","language":[{"iso":"eng"}],"keyword":["Physics and Astronomy (miscellaneous)","Instrumentation"],"article_number":"075204","department":[{"_id":"15"},{"_id":"569"},{"_id":"170"},{"_id":"35"},{"_id":"230"}],"user_id":"16199","_id":"40403"}]