[{"publication_status":"published","publication_identifier":{"issn":["0740-3224","1520-8540"]},"issue":"2","year":"2012","citation":{"apa":"Reichelt, M., Walther, A., &#38; Meier, T. (2012). Tailoring the high-harmonic emission in two-level systems and semiconductors by pulse shaping. <i>Journal of the Optical Society of America B</i>, <i>29</i>(2), Article A36. <a href=\"https://doi.org/10.1364/josab.29.000a36\">https://doi.org/10.1364/josab.29.000a36</a>","short":"M. Reichelt, A. Walther, T. Meier, Journal of the Optical Society of America B 29 (2012).","bibtex":"@article{Reichelt_Walther_Meier_2012, title={Tailoring the high-harmonic emission in two-level systems and semiconductors by pulse shaping}, volume={29}, DOI={<a href=\"https://doi.org/10.1364/josab.29.000a36\">10.1364/josab.29.000a36</a>}, number={2A36}, journal={Journal of the Optical Society of America B}, author={Reichelt, Matthias and Walther, Andrea and Meier, Torsten}, year={2012} }","mla":"Reichelt, Matthias, et al. “Tailoring the High-Harmonic Emission in Two-Level Systems and Semiconductors by Pulse Shaping.” <i>Journal of the Optical Society of America B</i>, vol. 29, no. 2, A36, 2012, doi:<a href=\"https://doi.org/10.1364/josab.29.000a36\">10.1364/josab.29.000a36</a>.","chicago":"Reichelt, Matthias, Andrea Walther, and Torsten Meier. “Tailoring the High-Harmonic Emission in Two-Level Systems and Semiconductors by Pulse Shaping.” <i>Journal of the Optical Society of America B</i> 29, no. 2 (2012). <a href=\"https://doi.org/10.1364/josab.29.000a36\">https://doi.org/10.1364/josab.29.000a36</a>.","ieee":"M. Reichelt, A. Walther, and T. Meier, “Tailoring the high-harmonic emission in two-level systems and semiconductors by pulse shaping,” <i>Journal of the Optical Society of America B</i>, vol. 29, no. 2, Art. no. A36, 2012, doi: <a href=\"https://doi.org/10.1364/josab.29.000a36\">10.1364/josab.29.000a36</a>.","ama":"Reichelt M, Walther A, Meier T. Tailoring the high-harmonic emission in two-level systems and semiconductors by pulse shaping. <i>Journal of the Optical Society of America B</i>. 2012;29(2). doi:<a href=\"https://doi.org/10.1364/josab.29.000a36\">10.1364/josab.29.000a36</a>"},"intvolume":"        29","date_updated":"2023-04-16T22:31:17Z","author":[{"first_name":"Matthias","last_name":"Reichelt","id":"138","full_name":"Reichelt, Matthias"},{"first_name":"Andrea","last_name":"Walther","full_name":"Walther, Andrea"},{"first_name":"Torsten","full_name":"Meier, Torsten","id":"344","orcid":"0000-0001-8864-2072","last_name":"Meier"}],"date_created":"2021-08-06T09:00:31Z","volume":29,"title":"Tailoring the high-harmonic emission in two-level systems and semiconductors by pulse shaping","doi":"10.1364/josab.29.000a36","type":"journal_article","publication":"Journal of the Optical Society of America B","abstract":[{"text":"The generation of specific high harmonics for an optical two-level system is elucidated. The desired emitted radiation can be induced by a carefully designed excitation pulse, which is found by a multiparameter optimization procedure. The presented mechanism can also be applied to semiconductor structures for which the calculations result in much higher emission frequencies. The optimization procedure is either performed using a genetic algorithm or a rigorous mathematical optimization technique.","lang":"eng"}],"status":"public","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":"22953","user_id":"49063","department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"230"}],"article_number":"A36","language":[{"iso":"eng"}]},{"year":"2012","citation":{"ama":"Riefer A, Rauls E, Schmidt WG, Eberhard J, Stoll I, Mattay J. 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response. <i>Physical Review B</i>. 2012;85(16). doi:<a href=\"https://doi.org/10.1103/physrevb.85.165202\">10.1103/physrevb.85.165202</a>","ieee":"A. Riefer, E. Rauls, W. G. Schmidt, J. Eberhard, I. Stoll, and J. Mattay, “2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response,” <i>Physical Review B</i>, vol. 85, no. 16, 2012, doi: <a href=\"https://doi.org/10.1103/physrevb.85.165202\">10.1103/physrevb.85.165202</a>.","chicago":"Riefer, A., E. Rauls, Wolf Gero Schmidt, J. Eberhard, I. Stoll, and J. Mattay. “2-Aminopyrimidine-Silver(I) Based Organic Semiconductors: Electronic Structure and Optical Response.” <i>Physical Review B</i> 85, no. 16 (2012). <a href=\"https://doi.org/10.1103/physrevb.85.165202\">https://doi.org/10.1103/physrevb.85.165202</a>.","apa":"Riefer, A., Rauls, E., Schmidt, W. G., Eberhard, J., Stoll, I., &#38; Mattay, J. (2012). 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response. <i>Physical Review B</i>, <i>85</i>(16). <a href=\"https://doi.org/10.1103/physrevb.85.165202\">https://doi.org/10.1103/physrevb.85.165202</a>","mla":"Riefer, A., et al. “2-Aminopyrimidine-Silver(I) Based Organic Semiconductors: Electronic Structure and Optical Response.” <i>Physical Review B</i>, vol. 85, no. 16, 2012, doi:<a href=\"https://doi.org/10.1103/physrevb.85.165202\">10.1103/physrevb.85.165202</a>.","bibtex":"@article{Riefer_Rauls_Schmidt_Eberhard_Stoll_Mattay_2012, title={2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response}, volume={85}, DOI={<a href=\"https://doi.org/10.1103/physrevb.85.165202\">10.1103/physrevb.85.165202</a>}, number={16}, journal={Physical Review B}, author={Riefer, A. and Rauls, E. and Schmidt, Wolf Gero and Eberhard, J. and Stoll, I. and Mattay, J.}, year={2012} }","short":"A. Riefer, E. Rauls, W.G. Schmidt, J. Eberhard, I. Stoll, J. Mattay, Physical Review B 85 (2012)."},"intvolume":"        85","publication_status":"published","publication_identifier":{"issn":["1098-0121","1550-235X"]},"issue":"16","title":"2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response","doi":"10.1103/physrevb.85.165202","date_updated":"2025-12-05T10:45:11Z","date_created":"2019-09-30T14:53:08Z","author":[{"first_name":"A.","last_name":"Riefer","full_name":"Riefer, A."},{"first_name":"E.","full_name":"Rauls, E.","last_name":"Rauls"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"first_name":"J.","full_name":"Eberhard, J.","last_name":"Eberhard"},{"first_name":"I.","last_name":"Stoll","full_name":"Stoll, I."},{"last_name":"Mattay","full_name":"Mattay, J.","first_name":"J."}],"volume":85,"status":"public","type":"journal_article","publication":"Physical Review B","language":[{"iso":"eng"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13546","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}]},{"publication_identifier":{"issn":["0953-8984","1361-648X"]},"publication_status":"published","year":"2012","intvolume":"        24","citation":{"mla":"Landmann, M., et al. “The Electronic Structure and Optical Response of Rutile, Anatase and Brookite TiO2.” <i>Journal of Physics: Condensed Matter</i>, vol. 24, 195503, 2012, doi:<a href=\"https://doi.org/10.1088/0953-8984/24/19/195503\">10.1088/0953-8984/24/19/195503</a>.","short":"M. Landmann, E. Rauls, W.G. Schmidt, Journal of Physics: Condensed Matter 24 (2012).","bibtex":"@article{Landmann_Rauls_Schmidt_2012, title={The electronic structure and optical response of rutile, anatase and brookite TiO2}, volume={24}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/24/19/195503\">10.1088/0953-8984/24/19/195503</a>}, number={195503}, journal={Journal of Physics: Condensed Matter}, author={Landmann, M and Rauls, E and Schmidt, Wolf Gero}, year={2012} }","apa":"Landmann, M., Rauls, E., &#38; Schmidt, W. G. (2012). The electronic structure and optical response of rutile, anatase and brookite TiO2. <i>Journal of Physics: Condensed Matter</i>, <i>24</i>, Article 195503. <a href=\"https://doi.org/10.1088/0953-8984/24/19/195503\">https://doi.org/10.1088/0953-8984/24/19/195503</a>","ama":"Landmann M, Rauls E, Schmidt WG. The electronic structure and optical response of rutile, anatase and brookite TiO2. <i>Journal of Physics: Condensed Matter</i>. 2012;24. doi:<a href=\"https://doi.org/10.1088/0953-8984/24/19/195503\">10.1088/0953-8984/24/19/195503</a>","chicago":"Landmann, M, E Rauls, and Wolf Gero Schmidt. “The Electronic Structure and Optical Response of Rutile, Anatase and Brookite TiO2.” <i>Journal of Physics: Condensed Matter</i> 24 (2012). <a href=\"https://doi.org/10.1088/0953-8984/24/19/195503\">https://doi.org/10.1088/0953-8984/24/19/195503</a>.","ieee":"M. Landmann, E. Rauls, and W. G. Schmidt, “The electronic structure and optical response of rutile, anatase and brookite TiO2,” <i>Journal of Physics: Condensed Matter</i>, vol. 24, Art. no. 195503, 2012, doi: <a href=\"https://doi.org/10.1088/0953-8984/24/19/195503\">10.1088/0953-8984/24/19/195503</a>."},"date_updated":"2025-12-05T10:45:31Z","volume":24,"author":[{"first_name":"M","last_name":"Landmann","full_name":"Landmann, M"},{"last_name":"Rauls","full_name":"Rauls, E","first_name":"E"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"}],"date_created":"2019-09-30T14:51:40Z","title":"The electronic structure and optical response of rutile, anatase and brookite TiO2","doi":"10.1088/0953-8984/24/19/195503","publication":"Journal of Physics: Condensed Matter","type":"journal_article","status":"public","_id":"13545","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","article_number":"195503","language":[{"iso":"eng"}]},{"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"165"},{"_id":"302"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13548","language":[{"iso":"eng"}],"type":"journal_article","publication":"Surface Science","status":"public","date_created":"2019-09-30T14:54:38Z","author":[{"last_name":"Thissen","full_name":"Thissen, Peter","first_name":"Peter"},{"last_name":"Thissen","full_name":"Thissen, Vera","first_name":"Vera"},{"last_name":"Wippermann","full_name":"Wippermann, Stefan","first_name":"Stefan"},{"last_name":"Chabal","full_name":"Chabal, Yves J.","first_name":"Yves J."},{"full_name":"Grundmeier, Guido","id":"194","last_name":"Grundmeier","first_name":"Guido"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"volume":606,"date_updated":"2025-12-05T10:44:50Z","doi":"10.1016/j.susc.2012.01.018","title":"pH-dependent structure and energetics of H2O/MgO(100)","publication_status":"published","publication_identifier":{"issn":["0039-6028"]},"citation":{"short":"P. Thissen, V. Thissen, S. Wippermann, Y.J. Chabal, G. Grundmeier, W.G. Schmidt, Surface Science 606 (2012) 902–907.","bibtex":"@article{Thissen_Thissen_Wippermann_Chabal_Grundmeier_Schmidt_2012, title={pH-dependent structure and energetics of H2O/MgO(100)}, volume={606}, DOI={<a href=\"https://doi.org/10.1016/j.susc.2012.01.018\">10.1016/j.susc.2012.01.018</a>}, journal={Surface Science}, author={Thissen, Peter and Thissen, Vera and Wippermann, Stefan and Chabal, Yves J. and Grundmeier, Guido and Schmidt, Wolf Gero}, year={2012}, pages={902–907} }","mla":"Thissen, Peter, et al. “PH-Dependent Structure and Energetics of H2O/MgO(100).” <i>Surface Science</i>, vol. 606, 2012, pp. 902–07, doi:<a href=\"https://doi.org/10.1016/j.susc.2012.01.018\">10.1016/j.susc.2012.01.018</a>.","apa":"Thissen, P., Thissen, V., Wippermann, S., Chabal, Y. J., Grundmeier, G., &#38; Schmidt, W. G. (2012). pH-dependent structure and energetics of H2O/MgO(100). <i>Surface Science</i>, <i>606</i>, 902–907. <a href=\"https://doi.org/10.1016/j.susc.2012.01.018\">https://doi.org/10.1016/j.susc.2012.01.018</a>","ama":"Thissen P, Thissen V, Wippermann S, Chabal YJ, Grundmeier G, Schmidt WG. pH-dependent structure and energetics of H2O/MgO(100). <i>Surface Science</i>. 2012;606:902-907. doi:<a href=\"https://doi.org/10.1016/j.susc.2012.01.018\">10.1016/j.susc.2012.01.018</a>","chicago":"Thissen, Peter, Vera Thissen, Stefan Wippermann, Yves J. Chabal, Guido Grundmeier, and Wolf Gero Schmidt. “PH-Dependent Structure and Energetics of H2O/MgO(100).” <i>Surface Science</i> 606 (2012): 902–7. <a href=\"https://doi.org/10.1016/j.susc.2012.01.018\">https://doi.org/10.1016/j.susc.2012.01.018</a>.","ieee":"P. Thissen, V. Thissen, S. Wippermann, Y. J. Chabal, G. Grundmeier, and W. G. Schmidt, “pH-dependent structure and energetics of H2O/MgO(100),” <i>Surface Science</i>, vol. 606, pp. 902–907, 2012, doi: <a href=\"https://doi.org/10.1016/j.susc.2012.01.018\">10.1016/j.susc.2012.01.018</a>."},"page":"902-907","intvolume":"       606","year":"2012"},{"date_created":"2019-09-30T14:46:39Z","author":[{"first_name":"Peter","full_name":"Thissen, Peter","last_name":"Thissen"},{"full_name":"Peixoto, Tatiana","last_name":"Peixoto","first_name":"Tatiana"},{"first_name":"Roberto C.","last_name":"Longo","full_name":"Longo, Roberto C."},{"first_name":"Weina","full_name":"Peng, Weina","last_name":"Peng"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"first_name":"Kyeongjae","full_name":"Cho, Kyeongjae","last_name":"Cho"},{"last_name":"Chabal","full_name":"Chabal, Yves J.","first_name":"Yves J."}],"volume":134,"date_updated":"2025-12-05T10:46:09Z","doi":"10.1021/ja300270w","title":"Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces","publication_status":"published","publication_identifier":{"issn":["0002-7863","1520-5126"]},"citation":{"short":"P. Thissen, T. Peixoto, R.C. Longo, W. Peng, W.G. Schmidt, K. Cho, Y.J. Chabal, Journal of the American Chemical Society 134 (2012) 8869–8874.","bibtex":"@article{Thissen_Peixoto_Longo_Peng_Schmidt_Cho_Chabal_2012, title={Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces}, volume={134}, DOI={<a href=\"https://doi.org/10.1021/ja300270w\">10.1021/ja300270w</a>}, journal={Journal of the American Chemical Society}, author={Thissen, Peter and Peixoto, Tatiana and Longo, Roberto C. and Peng, Weina and Schmidt, Wolf Gero and Cho, Kyeongjae and Chabal, Yves J.}, year={2012}, pages={8869–8874} }","mla":"Thissen, Peter, et al. “Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces.” <i>Journal of the American Chemical Society</i>, vol. 134, 2012, pp. 8869–74, doi:<a href=\"https://doi.org/10.1021/ja300270w\">10.1021/ja300270w</a>.","apa":"Thissen, P., Peixoto, T., Longo, R. C., Peng, W., Schmidt, W. G., Cho, K., &#38; Chabal, Y. J. (2012). Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces. <i>Journal of the American Chemical Society</i>, <i>134</i>, 8869–8874. <a href=\"https://doi.org/10.1021/ja300270w\">https://doi.org/10.1021/ja300270w</a>","ieee":"P. Thissen <i>et al.</i>, “Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces,” <i>Journal of the American Chemical Society</i>, vol. 134, pp. 8869–8874, 2012, doi: <a href=\"https://doi.org/10.1021/ja300270w\">10.1021/ja300270w</a>.","chicago":"Thissen, Peter, Tatiana Peixoto, Roberto C. Longo, Weina Peng, Wolf Gero Schmidt, Kyeongjae Cho, and Yves J. Chabal. “Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces.” <i>Journal of the American Chemical Society</i> 134 (2012): 8869–74. <a href=\"https://doi.org/10.1021/ja300270w\">https://doi.org/10.1021/ja300270w</a>.","ama":"Thissen P, Peixoto T, Longo RC, et al. Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces. <i>Journal of the American Chemical Society</i>. 2012;134:8869-8874. doi:<a href=\"https://doi.org/10.1021/ja300270w\">10.1021/ja300270w</a>"},"intvolume":"       134","page":"8869-8874","year":"2012","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"_id":"13542","language":[{"iso":"eng"}],"type":"journal_article","publication":"Journal of the American Chemical Society","status":"public"},{"status":"public","publication":"Surface Science","type":"journal_article","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"13543","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"intvolume":"       606","page":"1120-1125","citation":{"short":"E. Rauls, W.G. Schmidt, T. Pertram, K. Wandelt, Surface Science 606 (2012) 1120–1125.","bibtex":"@article{Rauls_Schmidt_Pertram_Wandelt_2012, title={Interplay between metal-free phthalocyanine molecules and Au(110) substrates}, volume={606}, DOI={<a href=\"https://doi.org/10.1016/j.susc.2012.03.010\">10.1016/j.susc.2012.03.010</a>}, journal={Surface Science}, author={Rauls, E. and Schmidt, Wolf Gero and Pertram, T. and Wandelt, K.}, year={2012}, pages={1120–1125} }","mla":"Rauls, E., et al. “Interplay between Metal-Free Phthalocyanine Molecules and Au(110) Substrates.” <i>Surface Science</i>, vol. 606, 2012, pp. 1120–25, doi:<a href=\"https://doi.org/10.1016/j.susc.2012.03.010\">10.1016/j.susc.2012.03.010</a>.","apa":"Rauls, E., Schmidt, W. G., Pertram, T., &#38; Wandelt, K. (2012). Interplay between metal-free phthalocyanine molecules and Au(110) substrates. <i>Surface Science</i>, <i>606</i>, 1120–1125. <a href=\"https://doi.org/10.1016/j.susc.2012.03.010\">https://doi.org/10.1016/j.susc.2012.03.010</a>","ama":"Rauls E, Schmidt WG, Pertram T, Wandelt K. Interplay between metal-free phthalocyanine molecules and Au(110) substrates. <i>Surface Science</i>. 2012;606:1120-1125. doi:<a href=\"https://doi.org/10.1016/j.susc.2012.03.010\">10.1016/j.susc.2012.03.010</a>","chicago":"Rauls, E., Wolf Gero Schmidt, T. Pertram, and K. Wandelt. “Interplay between Metal-Free Phthalocyanine Molecules and Au(110) Substrates.” <i>Surface Science</i> 606 (2012): 1120–25. <a href=\"https://doi.org/10.1016/j.susc.2012.03.010\">https://doi.org/10.1016/j.susc.2012.03.010</a>.","ieee":"E. Rauls, W. G. Schmidt, T. Pertram, and K. Wandelt, “Interplay between metal-free phthalocyanine molecules and Au(110) substrates,” <i>Surface Science</i>, vol. 606, pp. 1120–1125, 2012, doi: <a href=\"https://doi.org/10.1016/j.susc.2012.03.010\">10.1016/j.susc.2012.03.010</a>."},"year":"2012","publication_identifier":{"issn":["0039-6028"]},"publication_status":"published","doi":"10.1016/j.susc.2012.03.010","title":"Interplay between metal-free phthalocyanine molecules and Au(110) substrates","volume":606,"author":[{"full_name":"Rauls, E.","last_name":"Rauls","first_name":"E."},{"full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"last_name":"Pertram","full_name":"Pertram, T.","first_name":"T."},{"full_name":"Wandelt, K.","last_name":"Wandelt","first_name":"K."}],"date_created":"2019-09-30T14:47:52Z","date_updated":"2025-12-05T10:45:51Z"},{"type":"journal_article","publication":"physica status solidi (c)","status":"public","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13560","language":[{"iso":"eng"}],"issue":"6","publication_status":"published","publication_identifier":{"issn":["1862-6351"]},"citation":{"apa":"Hölscher, R., Sanna, S., &#38; Schmidt, W. G. (2012). Adsorption of OH and H at the LiNbO3(0001) surface. <i>Physica Status Solidi (c)</i>, <i>9</i>(6), 1361–1365. <a href=\"https://doi.org/10.1002/pssc.201100534\">https://doi.org/10.1002/pssc.201100534</a>","bibtex":"@article{Hölscher_Sanna_Schmidt_2012, title={Adsorption of OH and H at the LiNbO3(0001) surface}, volume={9}, DOI={<a href=\"https://doi.org/10.1002/pssc.201100534\">10.1002/pssc.201100534</a>}, number={6}, journal={physica status solidi (c)}, author={Hölscher, R. and Sanna, S. and Schmidt, Wolf Gero}, year={2012}, pages={1361–1365} }","short":"R. Hölscher, S. Sanna, W.G. Schmidt, Physica Status Solidi (c) 9 (2012) 1361–1365.","mla":"Hölscher, R., et al. “Adsorption of OH and H at the LiNbO3(0001) Surface.” <i>Physica Status Solidi (c)</i>, vol. 9, no. 6, 2012, pp. 1361–65, doi:<a href=\"https://doi.org/10.1002/pssc.201100534\">10.1002/pssc.201100534</a>.","chicago":"Hölscher, R., S. Sanna, and Wolf Gero Schmidt. “Adsorption of OH and H at the LiNbO3(0001) Surface.” <i>Physica Status Solidi (c)</i> 9, no. 6 (2012): 1361–65. <a href=\"https://doi.org/10.1002/pssc.201100534\">https://doi.org/10.1002/pssc.201100534</a>.","ieee":"R. Hölscher, S. Sanna, and W. G. Schmidt, “Adsorption of OH and H at the LiNbO3(0001) surface,” <i>physica status solidi (c)</i>, vol. 9, no. 6, pp. 1361–1365, 2012, doi: <a href=\"https://doi.org/10.1002/pssc.201100534\">10.1002/pssc.201100534</a>.","ama":"Hölscher R, Sanna S, Schmidt WG. 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Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy. <i>Physical Review B</i>. 2012;86(7). doi:<a href=\"https://doi.org/10.1103/physrevb.86.075468\">10.1103/physrevb.86.075468</a>","chicago":"Rode, S., R. Hölscher, S. Sanna, S. Klassen, K. Kobayashi, H. Yamada, Wolf Gero Schmidt, and A. Kühnle. “Atomic-Resolution Imaging of the Polar (0001¯) Surface of LiNbO3in Aqueous Solution by Frequency Modulation Atomic Force Microscopy.” <i>Physical Review B</i> 86, no. 7 (2012). <a href=\"https://doi.org/10.1103/physrevb.86.075468\">https://doi.org/10.1103/physrevb.86.075468</a>.","ieee":"S. Rode <i>et al.</i>, “Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy,” <i>Physical Review B</i>, vol. 86, no. 7, 2012, doi: <a href=\"https://doi.org/10.1103/physrevb.86.075468\">10.1103/physrevb.86.075468</a>.","mla":"Rode, S., et al. “Atomic-Resolution Imaging of the Polar (0001¯) Surface of LiNbO3in Aqueous Solution by Frequency Modulation Atomic Force Microscopy.” <i>Physical Review B</i>, vol. 86, no. 7, 2012, doi:<a href=\"https://doi.org/10.1103/physrevb.86.075468\">10.1103/physrevb.86.075468</a>.","bibtex":"@article{Rode_Hölscher_Sanna_Klassen_Kobayashi_Yamada_Schmidt_Kühnle_2012, title={Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy}, volume={86}, DOI={<a href=\"https://doi.org/10.1103/physrevb.86.075468\">10.1103/physrevb.86.075468</a>}, number={7}, journal={Physical Review B}, author={Rode, S. and Hölscher, R. and Sanna, S. and Klassen, S. and Kobayashi, K. and Yamada, H. and Schmidt, Wolf Gero and Kühnle, A.}, year={2012} }","short":"S. 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Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force microscopy. <i>Physical Review B</i>, <i>86</i>(7). <a href=\"https://doi.org/10.1103/physrevb.86.075468\">https://doi.org/10.1103/physrevb.86.075468</a>"},"year":"2012","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"13539","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"publication":"Physical Review B","type":"journal_article","status":"public"},{"status":"public","type":"journal_article","publication":"Physical Review Letters","language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13534","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"year":"2012","citation":{"ama":"Wall S, Krenzer B, Wippermann S, et al. 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V., &#38; Schmidt, W. G. (2012). Linear and nonlinear optical response of LiNbO3 calculated from first principles. <i>IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control</i>, <i>59</i>(9), 1929–1933. <a href=\"https://doi.org/10.1109/tuffc.2012.2409\">https://doi.org/10.1109/tuffc.2012.2409</a>","bibtex":"@article{Riefer_Sanna_Gavrilenko_Schmidt_2012, title={Linear and nonlinear optical response of LiNbO3 calculated from first principles}, volume={59}, DOI={<a href=\"https://doi.org/10.1109/tuffc.2012.2409\">10.1109/tuffc.2012.2409</a>}, number={9}, journal={IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control}, author={Riefer, Arthur and Sanna, Simone and Gavrilenko, Alexander V. and Schmidt, Wolf Gero}, year={2012}, pages={1929–1933} }","mla":"Riefer, Arthur, et al. “Linear and Nonlinear Optical Response of LiNbO3 Calculated from First Principles.” <i>IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control</i>, vol. 59, no. 9, 2012, pp. 1929–33, doi:<a href=\"https://doi.org/10.1109/tuffc.2012.2409\">10.1109/tuffc.2012.2409</a>.","short":"A. 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Linear and nonlinear optical response of LiNbO3 calculated from first principles. <i>IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control</i>. 2012;59(9):1929-1933. doi:<a href=\"https://doi.org/10.1109/tuffc.2012.2409\">10.1109/tuffc.2012.2409</a>"},"year":"2012","issue":"9","publication_identifier":{"issn":["0885-3010"]},"publication_status":"published","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"13536","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","publication":"IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control","type":"journal_article"},{"doi":"10.1103/physrevb.86.064201","title":"Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2","volume":86,"author":[{"full_name":"Landmann, M.","last_name":"Landmann","first_name":"M."},{"full_name":"Köhler, T.","last_name":"Köhler","first_name":"T."},{"last_name":"Köppen","full_name":"Köppen, S.","first_name":"S."},{"full_name":"Rauls, E.","last_name":"Rauls","first_name":"E."},{"full_name":"Frauenheim, T.","last_name":"Frauenheim","first_name":"T."},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"date_created":"2019-09-30T14:44:41Z","date_updated":"2025-12-05T10:46:28Z","intvolume":"        86","citation":{"ieee":"M. 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Sanna, W.G. Schmidt, IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control 59 (2012) 1925–1928.","mla":"Sanna, S., and Wolf Gero Schmidt. “Ferroelectric Phase Transition in LiNbO3: Insights from Molecular Dynamics.” <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i>, vol. 59, no. 9, 2012, pp. 1925–28, doi:<a href=\"https://doi.org/10.1109/tuffc.2012.2408\">10.1109/tuffc.2012.2408</a>.","apa":"Sanna, S., &#38; Schmidt, W. G. (2012). Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics. <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i>, <i>59</i>(9), 1925–1928. <a href=\"https://doi.org/10.1109/tuffc.2012.2408\">https://doi.org/10.1109/tuffc.2012.2408</a>","ieee":"S. Sanna and W. G. Schmidt, “Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics,” <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i>, vol. 59, no. 9, pp. 1925–1928, 2012, doi: <a href=\"https://doi.org/10.1109/tuffc.2012.2408\">10.1109/tuffc.2012.2408</a>.","chicago":"Sanna, S., and Wolf Gero Schmidt. “Ferroelectric Phase Transition in LiNbO3: Insights from Molecular Dynamics.” <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i> 59, no. 9 (2012): 1925–28. <a href=\"https://doi.org/10.1109/tuffc.2012.2408\">https://doi.org/10.1109/tuffc.2012.2408</a>.","ama":"Sanna S, Schmidt WG. Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics. <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control</i>. 2012;59(9):1925-1928. doi:<a href=\"https://doi.org/10.1109/tuffc.2012.2408\">10.1109/tuffc.2012.2408</a>"},"year":"2012"},{"intvolume":"        86","citation":{"ieee":"A. Riefer, S. Sanna, and W. G. Schmidt, “Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces,” <i>Physical Review B</i>, vol. 86, no. 12, 2012, doi: <a href=\"https://doi.org/10.1103/physrevb.86.125410\">10.1103/physrevb.86.125410</a>.","chicago":"Riefer, A., S. Sanna, and Wolf Gero Schmidt. “Polarization-Dependent Methanol Adsorption on Lithium Niobate Z-Cut Surfaces.” <i>Physical Review B</i> 86, no. 12 (2012). <a href=\"https://doi.org/10.1103/physrevb.86.125410\">https://doi.org/10.1103/physrevb.86.125410</a>.","ama":"Riefer A, Sanna S, Schmidt WG. Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces. <i>Physical Review B</i>. 2012;86(12). doi:<a href=\"https://doi.org/10.1103/physrevb.86.125410\">10.1103/physrevb.86.125410</a>","apa":"Riefer, A., Sanna, S., &#38; Schmidt, W. G. (2012). Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces. <i>Physical Review B</i>, <i>86</i>(12). <a href=\"https://doi.org/10.1103/physrevb.86.125410\">https://doi.org/10.1103/physrevb.86.125410</a>","short":"A. Riefer, S. Sanna, W.G. Schmidt, Physical Review B 86 (2012).","bibtex":"@article{Riefer_Sanna_Schmidt_2012, title={Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces}, volume={86}, DOI={<a href=\"https://doi.org/10.1103/physrevb.86.125410\">10.1103/physrevb.86.125410</a>}, number={12}, journal={Physical Review B}, author={Riefer, A. and Sanna, S. and Schmidt, Wolf Gero}, year={2012} }","mla":"Riefer, A., et al. “Polarization-Dependent Methanol Adsorption on Lithium Niobate Z-Cut Surfaces.” <i>Physical Review B</i>, vol. 86, no. 12, 2012, doi:<a href=\"https://doi.org/10.1103/physrevb.86.125410\">10.1103/physrevb.86.125410</a>."},"year":"2012","issue":"12","publication_identifier":{"issn":["1098-0121","1550-235X"]},"publication_status":"published","doi":"10.1103/physrevb.86.125410","title":"Polarization-dependent methanol adsorption on lithium niobate Z-cut surfaces","volume":86,"author":[{"last_name":"Riefer","full_name":"Riefer, A.","first_name":"A."},{"first_name":"S.","full_name":"Sanna, S.","last_name":"Sanna"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"}],"date_created":"2019-09-30T14:40:30Z","date_updated":"2025-12-05T10:47:16Z","status":"public","publication":"Physical Review B","type":"journal_article","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"13538","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"_id":"62927","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"}],"article_number":"224102","language":[{"iso":"eng"}],"type":"journal_article","publication":"The Journal of Chemical Physics","abstract":[{"text":"<jats:p>To model intermolecular excitation transfer between organic chromophores in the framework of Förster theory, the interaction matrix element is needed for all relative orientations and separations of chromophores. Simulations of extended multi-chromophoric systems thus require a fast but reliable approximation scheme to calculate these dipole interactions. By means of a comparative study of the dipole approximation with quantum chemistry, we demonstrate that the usual line-dipole theory, while suitable for short molecules, breaks down for longer molecules with inter-molecular separations similar to or smaller than the length of the interacting chromophores; a limit that is typically found in conjugated polymer thin films. As a remedy, we propose an improved way of distributing the sub-dipole moments within a line which provides results in very good agreement with the quantum chemistry, and is still simple enough to be used in large scale simulations.</jats:p>","lang":"eng"}],"status":"public","publisher":"AIP Publishing","date_updated":"2025-12-05T14:59:12Z","author":[{"last_name":"Denis","full_name":"Denis, Jean-Christophe","first_name":"Jean-Christophe"},{"first_name":"Stefan","full_name":"Schumacher, Stefan","id":"27271","last_name":"Schumacher","orcid":"0000-0003-4042-4951"},{"first_name":"Ian","last_name":"Galbraith","full_name":"Galbraith, Ian"}],"date_created":"2025-12-05T14:58:30Z","volume":137,"title":"Quantitative description of interactions between linear organic chromophores","doi":"10.1063/1.4768244","publication_status":"published","publication_identifier":{"issn":["0021-9606","1089-7690"]},"issue":"22","year":"2012","citation":{"ieee":"J.-C. Denis, S. Schumacher, and I. Galbraith, “Quantitative description of interactions between linear organic chromophores,” <i>The Journal of Chemical Physics</i>, vol. 137, no. 22, Art. no. 224102, 2012, doi: <a href=\"https://doi.org/10.1063/1.4768244\">10.1063/1.4768244</a>.","chicago":"Denis, Jean-Christophe, Stefan Schumacher, and Ian Galbraith. “Quantitative Description of Interactions between Linear Organic Chromophores.” <i>The Journal of Chemical Physics</i> 137, no. 22 (2012). <a href=\"https://doi.org/10.1063/1.4768244\">https://doi.org/10.1063/1.4768244</a>.","ama":"Denis J-C, Schumacher S, Galbraith I. Quantitative description of interactions between linear organic chromophores. <i>The Journal of Chemical Physics</i>. 2012;137(22). doi:<a href=\"https://doi.org/10.1063/1.4768244\">10.1063/1.4768244</a>","bibtex":"@article{Denis_Schumacher_Galbraith_2012, title={Quantitative description of interactions between linear organic chromophores}, volume={137}, DOI={<a href=\"https://doi.org/10.1063/1.4768244\">10.1063/1.4768244</a>}, number={22224102}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Denis, Jean-Christophe and Schumacher, Stefan and Galbraith, Ian}, year={2012} }","short":"J.-C. Denis, S. Schumacher, I. Galbraith, The Journal of Chemical Physics 137 (2012).","mla":"Denis, Jean-Christophe, et al. “Quantitative Description of Interactions between Linear Organic Chromophores.” <i>The Journal of Chemical Physics</i>, vol. 137, no. 22, 224102, AIP Publishing, 2012, doi:<a href=\"https://doi.org/10.1063/1.4768244\">10.1063/1.4768244</a>.","apa":"Denis, J.-C., Schumacher, S., &#38; Galbraith, I. (2012). Quantitative description of interactions between linear organic chromophores. <i>The Journal of Chemical Physics</i>, <i>137</i>(22), Article 224102. <a href=\"https://doi.org/10.1063/1.4768244\">https://doi.org/10.1063/1.4768244</a>"},"intvolume":"       137"},{"year":"2012","citation":{"apa":"Wiebeler, C., Tautz, R., Feldmann, J., von Hauff, E., Da Como, E., &#38; Schumacher, S. (2012). Spectral Signatures of Polarons in Conjugated Co-polymers. <i>The Journal of Physical Chemistry B</i>, 4454–4460. <a href=\"https://doi.org/10.1021/jp3084869\">https://doi.org/10.1021/jp3084869</a>","bibtex":"@article{Wiebeler_Tautz_Feldmann_von Hauff_Da Como_Schumacher_2012, title={Spectral Signatures of Polarons in Conjugated Co-polymers}, DOI={<a href=\"https://doi.org/10.1021/jp3084869\">10.1021/jp3084869</a>}, journal={The Journal of Physical Chemistry B}, author={Wiebeler, Christian and Tautz, Raphael and Feldmann, Jochen and von Hauff, Elizabeth and Da Como, Enrico and Schumacher, Stefan}, year={2012}, pages={4454–4460} }","mla":"Wiebeler, Christian, et al. “Spectral Signatures of Polarons in Conjugated Co-Polymers.” <i>The Journal of Physical Chemistry B</i>, 2012, pp. 4454–60, doi:<a href=\"https://doi.org/10.1021/jp3084869\">10.1021/jp3084869</a>.","short":"C. Wiebeler, R. Tautz, J. Feldmann, E. von Hauff, E. Da Como, S. Schumacher, The Journal of Physical Chemistry B (2012) 4454–4460.","ieee":"C. Wiebeler, R. Tautz, J. Feldmann, E. von Hauff, E. Da Como, and S. Schumacher, “Spectral Signatures of Polarons in Conjugated Co-polymers,” <i>The Journal of Physical Chemistry B</i>, pp. 4454–4460, 2012, doi: <a href=\"https://doi.org/10.1021/jp3084869\">10.1021/jp3084869</a>.","chicago":"Wiebeler, Christian, Raphael Tautz, Jochen Feldmann, Elizabeth von Hauff, Enrico Da Como, and Stefan Schumacher. “Spectral Signatures of Polarons in Conjugated Co-Polymers.” <i>The Journal of Physical Chemistry B</i>, 2012, 4454–60. <a href=\"https://doi.org/10.1021/jp3084869\">https://doi.org/10.1021/jp3084869</a>.","ama":"Wiebeler C, Tautz R, Feldmann J, von Hauff E, Da Como E, Schumacher S. Spectral Signatures of Polarons in Conjugated Co-polymers. <i>The Journal of Physical Chemistry B</i>. Published online 2012:4454-4460. doi:<a href=\"https://doi.org/10.1021/jp3084869\">10.1021/jp3084869</a>"},"page":"4454-4460","publication_status":"published","publication_identifier":{"issn":["1520-6106","1520-5207"]},"title":"Spectral Signatures of Polarons in Conjugated Co-polymers","doi":"10.1021/jp3084869","date_updated":"2025-12-05T14:56:05Z","author":[{"last_name":"Wiebeler","full_name":"Wiebeler, Christian","first_name":"Christian"},{"last_name":"Tautz","full_name":"Tautz, Raphael","first_name":"Raphael"},{"first_name":"Jochen","last_name":"Feldmann","full_name":"Feldmann, Jochen"},{"first_name":"Elizabeth","full_name":"von Hauff, Elizabeth","last_name":"von Hauff"},{"first_name":"Enrico","full_name":"Da Como, Enrico","last_name":"Da Como"},{"last_name":"Schumacher","orcid":"0000-0003-4042-4951","id":"27271","full_name":"Schumacher, Stefan","first_name":"Stefan"}],"date_created":"2020-02-10T12:02:58Z","status":"public","type":"journal_article","publication":"The Journal of Physical Chemistry B","language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"15869","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"}]},{"doi":"10.1002/pssb.201100457","volume":249,"author":[{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"},{"full_name":"Wippermann, S.","last_name":"Wippermann","first_name":"S."},{"last_name":"Sanna","full_name":"Sanna, S.","first_name":"S."},{"first_name":"M.","full_name":"Babilon, M.","last_name":"Babilon"},{"first_name":"N. J.","full_name":"Vollmers, N. J.","last_name":"Vollmers"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"}],"date_updated":"2025-12-16T07:52:26Z","page":"343-359","intvolume":"       249","citation":{"ieee":"W. G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and U. Gerstmann, “In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition,” <i>physica status solidi (b)</i>, vol. 249, no. 2, pp. 343–359, 2012, doi: <a href=\"https://doi.org/10.1002/pssb.201100457\">10.1002/pssb.201100457</a>.","chicago":"Schmidt, Wolf Gero, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and Uwe Gerstmann. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy, and Metal-Insulator Transition.” <i>Physica Status Solidi (b)</i> 249, no. 2 (2012): 343–59. <a href=\"https://doi.org/10.1002/pssb.201100457\">https://doi.org/10.1002/pssb.201100457</a>.","ama":"Schmidt WG, Wippermann S, Sanna S, Babilon M, Vollmers NJ, Gerstmann U. In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition. <i>physica status solidi (b)</i>. 2012;249(2):343-359. doi:<a href=\"https://doi.org/10.1002/pssb.201100457\">10.1002/pssb.201100457</a>","bibtex":"@article{Schmidt_Wippermann_Sanna_Babilon_Vollmers_Gerstmann_2012, title={In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition}, volume={249}, DOI={<a href=\"https://doi.org/10.1002/pssb.201100457\">10.1002/pssb.201100457</a>}, number={2}, journal={physica status solidi (b)}, author={Schmidt, Wolf Gero and Wippermann, S. and Sanna, S. and Babilon, M. and Vollmers, N. J. and Gerstmann, Uwe}, year={2012}, pages={343–359} }","mla":"Schmidt, Wolf Gero, et al. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy, and Metal-Insulator Transition.” <i>Physica Status Solidi (b)</i>, vol. 249, no. 2, 2012, pp. 343–59, doi:<a href=\"https://doi.org/10.1002/pssb.201100457\">10.1002/pssb.201100457</a>.","short":"W.G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N.J. Vollmers, U. Gerstmann, Physica Status Solidi (b) 249 (2012) 343–359.","apa":"Schmidt, W. G., Wippermann, S., Sanna, S., Babilon, M., Vollmers, N. J., &#38; Gerstmann, U. (2012). In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition. <i>Physica Status Solidi (b)</i>, <i>249</i>(2), 343–359. <a href=\"https://doi.org/10.1002/pssb.201100457\">https://doi.org/10.1002/pssb.201100457</a>"},"publication_identifier":{"issn":["0370-1972"]},"publication_status":"published","funded_apc":"1","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"13820","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","type":"journal_article","title":"In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator transition","date_created":"2019-10-15T06:56:58Z","year":"2012","issue":"2","language":[{"iso":"eng"}],"publication":"physica status solidi (b)"},{"publication_identifier":{"issn":["1463-9076","1463-9084"]},"publication_status":"published","citation":{"ama":"Montgomery NA, Hedley GJ, Ruseckas A, et al. Dynamics of fluorescence depolarisation in star-shaped oligofluorene-truxene molecules. <i>Physical Chemistry Chemical Physics</i>. Published online 2012. doi:<a href=\"https://doi.org/10.1039/c2cp24141b\">10.1039/c2cp24141b</a>","ieee":"N. A. Montgomery <i>et al.</i>, “Dynamics of fluorescence depolarisation in star-shaped oligofluorene-truxene molecules,” <i>Physical Chemistry Chemical Physics</i>, Art. no. 9176, 2012, doi: <a href=\"https://doi.org/10.1039/c2cp24141b\">10.1039/c2cp24141b</a>.","chicago":"Montgomery, Neil A., Gordon J. Hedley, Arvydas Ruseckas, Jean-Christophe Denis, Stefan Schumacher, Alexander L. Kanibolotsky, Peter J. Skabara, Ian Galbraith, Graham A. Turnbull, and Ifor D. W. Samuel. “Dynamics of Fluorescence Depolarisation in Star-Shaped Oligofluorene-Truxene Molecules.” <i>Physical Chemistry Chemical Physics</i>, 2012. <a href=\"https://doi.org/10.1039/c2cp24141b\">https://doi.org/10.1039/c2cp24141b</a>.","short":"N.A. Montgomery, G.J. Hedley, A. Ruseckas, J.-C. Denis, S. Schumacher, A.L. Kanibolotsky, P.J. Skabara, I. Galbraith, G.A. Turnbull, I.D.W. Samuel, Physical Chemistry Chemical Physics (2012).","bibtex":"@article{Montgomery_Hedley_Ruseckas_Denis_Schumacher_Kanibolotsky_Skabara_Galbraith_Turnbull_Samuel_2012, title={Dynamics of fluorescence depolarisation in star-shaped oligofluorene-truxene molecules}, DOI={<a href=\"https://doi.org/10.1039/c2cp24141b\">10.1039/c2cp24141b</a>}, number={9176}, journal={Physical Chemistry Chemical Physics}, author={Montgomery, Neil A. and Hedley, Gordon J. and Ruseckas, Arvydas and Denis, Jean-Christophe and Schumacher, Stefan and Kanibolotsky, Alexander L. and Skabara, Peter J. and Galbraith, Ian and Turnbull, Graham A. and Samuel, Ifor D. W.}, year={2012} }","mla":"Montgomery, Neil A., et al. “Dynamics of Fluorescence Depolarisation in Star-Shaped Oligofluorene-Truxene Molecules.” <i>Physical Chemistry Chemical Physics</i>, 9176, 2012, doi:<a href=\"https://doi.org/10.1039/c2cp24141b\">10.1039/c2cp24141b</a>.","apa":"Montgomery, N. A., Hedley, G. J., Ruseckas, A., Denis, J.-C., Schumacher, S., Kanibolotsky, A. L., Skabara, P. J., Galbraith, I., Turnbull, G. A., &#38; Samuel, I. D. W. (2012). Dynamics of fluorescence depolarisation in star-shaped oligofluorene-truxene molecules. <i>Physical Chemistry Chemical Physics</i>, Article 9176. <a href=\"https://doi.org/10.1039/c2cp24141b\">https://doi.org/10.1039/c2cp24141b</a>"},"year":"2012","date_created":"2020-02-10T12:11:57Z","author":[{"first_name":"Neil A.","last_name":"Montgomery","full_name":"Montgomery, Neil A."},{"last_name":"Hedley","full_name":"Hedley, Gordon J.","first_name":"Gordon J."},{"first_name":"Arvydas","full_name":"Ruseckas, Arvydas","last_name":"Ruseckas"},{"full_name":"Denis, Jean-Christophe","last_name":"Denis","first_name":"Jean-Christophe"},{"first_name":"Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher","full_name":"Schumacher, Stefan","id":"27271"},{"last_name":"Kanibolotsky","full_name":"Kanibolotsky, Alexander L.","first_name":"Alexander L."},{"first_name":"Peter J.","full_name":"Skabara, Peter J.","last_name":"Skabara"},{"last_name":"Galbraith","full_name":"Galbraith, Ian","first_name":"Ian"},{"first_name":"Graham A.","last_name":"Turnbull","full_name":"Turnbull, Graham A."},{"last_name":"Samuel","full_name":"Samuel, Ifor D. W.","first_name":"Ifor D. W."}],"date_updated":"2025-12-16T08:03:17Z","doi":"10.1039/c2cp24141b","title":"Dynamics of fluorescence depolarisation in star-shaped oligofluorene-truxene molecules","publication":"Physical Chemistry Chemical Physics","type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"15872","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"article_number":"9176"},{"type":"journal_article","status":"public","_id":"18542","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"user_id":"16199","article_type":"review","article_number":"293201","isi":"1","file_date_updated":"2020-08-30T15:00:14Z","publication_identifier":{"eissn":["1361-648X"],"issn":["0953-8984"]},"pmid":"1","has_accepted_license":"1","publication_status":"published","intvolume":"        24","citation":{"chicago":"Friedrich, Christoph, Markus Betzinger, Martin Schlipf, Stefan Blügel, and Arno Schindlmayr. “Hybrid Functionals and GW Approximation in the FLAPW Method.” <i>Journal of Physics: Condensed Matter</i> 24, no. 29 (2012). <a href=\"https://doi.org/10.1088/0953-8984/24/29/293201\">https://doi.org/10.1088/0953-8984/24/29/293201</a>.","ieee":"C. Friedrich, M. Betzinger, M. Schlipf, S. Blügel, and A. Schindlmayr, “Hybrid functionals and GW approximation in the FLAPW method,” <i>Journal of Physics: Condensed Matter</i>, vol. 24, no. 29, Art. no. 293201, 2012, doi: <a href=\"https://doi.org/10.1088/0953-8984/24/29/293201\">10.1088/0953-8984/24/29/293201</a>.","ama":"Friedrich C, Betzinger M, Schlipf M, Blügel S, Schindlmayr A. Hybrid functionals and GW approximation in the FLAPW method. <i>Journal of Physics: Condensed Matter</i>. 2012;24(29). doi:<a href=\"https://doi.org/10.1088/0953-8984/24/29/293201\">10.1088/0953-8984/24/29/293201</a>","apa":"Friedrich, C., Betzinger, M., Schlipf, M., Blügel, S., &#38; Schindlmayr, A. (2012). Hybrid functionals and GW approximation in the FLAPW method. <i>Journal of Physics: Condensed Matter</i>, <i>24</i>(29), Article 293201. <a href=\"https://doi.org/10.1088/0953-8984/24/29/293201\">https://doi.org/10.1088/0953-8984/24/29/293201</a>","mla":"Friedrich, Christoph, et al. “Hybrid Functionals and GW Approximation in the FLAPW Method.” <i>Journal of Physics: Condensed Matter</i>, vol. 24, no. 29, 293201, IOP Publishing, 2012, doi:<a href=\"https://doi.org/10.1088/0953-8984/24/29/293201\">10.1088/0953-8984/24/29/293201</a>.","short":"C. Friedrich, M. Betzinger, M. Schlipf, S. Blügel, A. Schindlmayr, Journal of Physics: Condensed Matter 24 (2012).","bibtex":"@article{Friedrich_Betzinger_Schlipf_Blügel_Schindlmayr_2012, title={Hybrid functionals and GW approximation in the FLAPW method}, volume={24}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/24/29/293201\">10.1088/0953-8984/24/29/293201</a>}, number={29293201}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Friedrich, Christoph and Betzinger, Markus and Schlipf, Martin and Blügel, Stefan and Schindlmayr, Arno}, year={2012} }"},"date_updated":"2025-12-16T08:09:33Z","volume":24,"author":[{"first_name":"Christoph","last_name":"Friedrich","full_name":"Friedrich, Christoph"},{"first_name":"Markus","full_name":"Betzinger, Markus","last_name":"Betzinger"},{"full_name":"Schlipf, Martin","last_name":"Schlipf","first_name":"Martin"},{"full_name":"Blügel, Stefan","last_name":"Blügel","first_name":"Stefan"},{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno"}],"doi":"10.1088/0953-8984/24/29/293201","publication":"Journal of Physics: Condensed Matter","abstract":[{"lang":"eng","text":"We present recent advances in numerical implementations of hybrid functionals and the GW approximation within the full-potential linearized augmented-plane-wave (FLAPW) method. The former is an approximation for the exchange–correlation contribution to the total energy functional in density-functional theory, and the latter is an approximation for the electronic self-energy in the framework of many-body perturbation theory. All implementations employ the mixed product basis, which has evolved into a versatile basis for the products of wave functions, describing the incoming and outgoing states of an electron that is scattered by interacting with another electron. It can thus be used for representing the nonlocal potential in hybrid functionals as well as the screened interaction and related quantities in GW calculations. In particular, the six-dimensional space integrals of the Hamiltonian exchange matrix elements (and exchange self-energy) decompose into sums over vector–matrix–vector products, which can be evaluated easily. The correlation part of the GW self-energy, which contains a time or frequency dependence, is calculated on the imaginary frequency axis with a subsequent analytic continuation to the real axis or, alternatively, by a direct frequency convolution of the Green function G and the dynamically screened Coulomb interaction W along a contour integration path that avoids the poles of the Green function. Hybrid-functional and GW calculations are notoriously computationally expensive. We present a number of tricks that reduce the computational cost considerably, including the use of spatial and time-reversal symmetries, modifications of the mixed product basis with the aim to optimize it for the correlation self-energy and another modification that makes the Coulomb matrix sparse, analytic expansions of the interaction potentials around the point of divergence at k=0, and a nested density and density-matrix convergence scheme for hybrid-functional calculations. We show CPU timings for prototype semiconductors and illustrative results for GdN and ZnO. "}],"file":[{"creator":"schindlm","file_size":1059896,"file_name":"Friedrich_2012_J._Phys. _Condens._Matter_24_293201.pdf","content_type":"application/pdf","date_updated":"2020-08-30T15:00:14Z","date_created":"2020-08-28T14:30:29Z","title":"Hybrid functionals and GW approximation in the FLAPW method","description":"© 2012 IOP Publishing Ltd","access_level":"closed","file_id":"18580","relation":"main_file"}],"external_id":{"pmid":["22773268"],"isi":["000306270700001"]},"ddc":["530"],"language":[{"iso":"eng"}],"quality_controlled":"1","issue":"29","year":"2012","publisher":"IOP Publishing","date_created":"2020-08-28T10:14:44Z","title":"Hybrid functionals and GW approximation in the FLAPW method"},{"user_id":"16199","department":[{"_id":"15"},{"_id":"286"},{"_id":"35"},{"_id":"230"}],"_id":"4104","file_date_updated":"2018-08-23T13:01:13Z","article_type":"original","type":"journal_article","status":"public","author":[{"first_name":"R.M.","last_name":"Kemper","full_name":"Kemper, R.M."},{"full_name":"Hiller, L.","last_name":"Hiller","first_name":"L."},{"first_name":"T.","last_name":"Stauden","full_name":"Stauden, T."},{"full_name":"Pezoldt, J.","last_name":"Pezoldt","first_name":"J."},{"full_name":"Duschik, K.","last_name":"Duschik","first_name":"K."},{"first_name":"T.","last_name":"Niendorf","full_name":"Niendorf, T."},{"first_name":"H.J.","last_name":"Maier","full_name":"Maier, H.J."},{"first_name":"D.","last_name":"Meertens","full_name":"Meertens, D."},{"first_name":"K.","last_name":"Tillmann","full_name":"Tillmann, K."},{"first_name":"D.J.","last_name":"As","full_name":"As, D.J."},{"first_name":"Jörg","id":"20797","full_name":"Lindner, Jörg","last_name":"Lindner"}],"volume":378,"date_updated":"2025-12-16T08:12:58Z","conference":{"location":"Nara (Japan)","name":"17th Int. Conference on MBE 2012"},"doi":"10.1016/j.jcrysgro.2012.10.011","publication_status":"published","publication_identifier":{"issn":["0022-0248"]},"has_accepted_license":"1","citation":{"ama":"Kemper RM, Hiller L, Stauden T, et al. Growth of cubic GaN on 3C–SiC/Si (001) nanostructures. <i>Journal of Crystal Growth</i>. 2012;378:291-294. doi:<a href=\"https://doi.org/10.1016/j.jcrysgro.2012.10.011\">10.1016/j.jcrysgro.2012.10.011</a>","chicago":"Kemper, R.M., L. Hiller, T. Stauden, J. Pezoldt, K. Duschik, T. Niendorf, H.J. Maier, et al. “Growth of Cubic GaN on 3C–SiC/Si (001) Nanostructures.” <i>Journal of Crystal Growth</i> 378 (2012): 291–94. <a href=\"https://doi.org/10.1016/j.jcrysgro.2012.10.011\">https://doi.org/10.1016/j.jcrysgro.2012.10.011</a>.","ieee":"R. M. Kemper <i>et al.</i>, “Growth of cubic GaN on 3C–SiC/Si (001) nanostructures,” <i>Journal of Crystal Growth</i>, vol. 378, pp. 291–294, 2012, doi: <a href=\"https://doi.org/10.1016/j.jcrysgro.2012.10.011\">10.1016/j.jcrysgro.2012.10.011</a>.","short":"R.M. Kemper, L. Hiller, T. Stauden, J. Pezoldt, K. Duschik, T. Niendorf, H.J. Maier, D. Meertens, K. Tillmann, D.J. As, J. Lindner, Journal of Crystal Growth 378 (2012) 291–294.","bibtex":"@article{Kemper_Hiller_Stauden_Pezoldt_Duschik_Niendorf_Maier_Meertens_Tillmann_As_et al._2012, title={Growth of cubic GaN on 3C–SiC/Si (001) nanostructures}, volume={378}, DOI={<a href=\"https://doi.org/10.1016/j.jcrysgro.2012.10.011\">10.1016/j.jcrysgro.2012.10.011</a>}, journal={Journal of Crystal Growth}, publisher={Elsevier BV}, author={Kemper, R.M. and Hiller, L. and Stauden, T. and Pezoldt, J. and Duschik, K. and Niendorf, T. and Maier, H.J. and Meertens, D. and Tillmann, K. and As, D.J. and et al.}, year={2012}, pages={291–294} }","mla":"Kemper, R. M., et al. “Growth of Cubic GaN on 3C–SiC/Si (001) Nanostructures.” <i>Journal of Crystal Growth</i>, vol. 378, Elsevier BV, 2012, pp. 291–94, doi:<a href=\"https://doi.org/10.1016/j.jcrysgro.2012.10.011\">10.1016/j.jcrysgro.2012.10.011</a>.","apa":"Kemper, R. M., Hiller, L., Stauden, T., Pezoldt, J., Duschik, K., Niendorf, T., Maier, H. J., Meertens, D., Tillmann, K., As, D. J., &#38; Lindner, J. (2012). Growth of cubic GaN on 3C–SiC/Si (001) nanostructures. <i>Journal of Crystal Growth</i>, <i>378</i>, 291–294. <a href=\"https://doi.org/10.1016/j.jcrysgro.2012.10.011\">https://doi.org/10.1016/j.jcrysgro.2012.10.011</a>"},"page":"291-294","intvolume":"       378","language":[{"iso":"eng"}],"ddc":["530"],"publication":"Journal of Crystal Growth","file":[{"content_type":"application/pdf","relation":"main_file","success":1,"creator":"hclaudia","date_created":"2018-08-23T13:01:13Z","date_updated":"2018-08-23T13:01:13Z","access_level":"closed","file_id":"4105","file_name":"Growth of cubic GaN on 3C-SiC-Si 001 nanostructures.pdf","file_size":3716730}],"abstract":[{"lang":"eng","text":"We report on the molecular beam epitaxy growth of cubic GaN on 3C–SiC (001) nanostructures. Transmission electron microscopy (TEM) studies show phase-pure cubic GaN crystals with a low defect density on top of the post shaped 3C–SiC nanostructures and GaN grown on their sidewalls, which is dominated by {111} planar defects. The nanostructures, aligned parallel and perpendicular to the [110] directions of the substrate, are located in anti-phase domains of the 3C–SiC/Si (001) substrate. These anti-phase domains strongly influence the optimum growth of GaN layers in these regions. TEM measurements demonstrate a different stacking fault density in the cubic GaN epilayer in these areas."}],"date_created":"2018-08-23T12:59:44Z","publisher":"Elsevier BV","title":"Growth of cubic GaN on 3C–SiC/Si (001) nanostructures","year":"2012"}]