[{"doi":"10.1524/zpch.2010.6110","volume":224,"author":[{"full_name":"Schindlmayr, Arno","id":"458","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno"},{"full_name":"Friedrich, Christoph","last_name":"Friedrich","first_name":"Christoph"},{"first_name":"Ersoy","full_name":"Şaşıoğlu, Ersoy","last_name":"Şaşıoğlu"},{"full_name":"Blügel, Stefan","last_name":"Blügel","first_name":"Stefan"}],"date_updated":"2025-12-16T11:09:01Z","intvolume":"       224","page":"357-368","citation":{"mla":"Schindlmayr, Arno, et al. “First-Principles Calculation of Electronic Excitations in Solids with SPEX.” <i>Zeitschrift Für Physikalische Chemie</i>, vol. 224, no. 3–4, Oldenbourg, 2010, pp. 357–68, doi:<a href=\"https://doi.org/10.1524/zpch.2010.6110\">10.1524/zpch.2010.6110</a>.","short":"A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, S. Blügel, Zeitschrift Für Physikalische Chemie 224 (2010) 357–368.","bibtex":"@article{Schindlmayr_Friedrich_Şaşıoğlu_Blügel_2010, title={First-principles calculation of electronic excitations in solids with SPEX}, volume={224}, DOI={<a href=\"https://doi.org/10.1524/zpch.2010.6110\">10.1524/zpch.2010.6110</a>}, number={3–4}, journal={Zeitschrift für Physikalische Chemie}, publisher={Oldenbourg}, author={Schindlmayr, Arno and Friedrich, Christoph and Şaşıoğlu, Ersoy and Blügel, Stefan}, year={2010}, pages={357–368} }","apa":"Schindlmayr, A., Friedrich, C., Şaşıoğlu, E., &#38; Blügel, S. (2010). First-principles calculation of electronic excitations in solids with SPEX. <i>Zeitschrift Für Physikalische Chemie</i>, <i>224</i>(3–4), 357–368. <a href=\"https://doi.org/10.1524/zpch.2010.6110\">https://doi.org/10.1524/zpch.2010.6110</a>","ama":"Schindlmayr A, Friedrich C, Şaşıoğlu E, Blügel S. First-principles calculation of electronic excitations in solids with SPEX. <i>Zeitschrift für Physikalische Chemie</i>. 2010;224(3-4):357-368. doi:<a href=\"https://doi.org/10.1524/zpch.2010.6110\">10.1524/zpch.2010.6110</a>","chicago":"Schindlmayr, Arno, Christoph Friedrich, Ersoy Şaşıoğlu, and Stefan Blügel. “First-Principles Calculation of Electronic Excitations in Solids with SPEX.” <i>Zeitschrift Für Physikalische Chemie</i> 224, no. 3–4 (2010): 357–68. <a href=\"https://doi.org/10.1524/zpch.2010.6110\">https://doi.org/10.1524/zpch.2010.6110</a>.","ieee":"A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, and S. Blügel, “First-principles calculation of electronic excitations in solids with SPEX,” <i>Zeitschrift für Physikalische Chemie</i>, vol. 224, no. 3–4, pp. 357–368, 2010, doi: <a href=\"https://doi.org/10.1524/zpch.2010.6110\">10.1524/zpch.2010.6110</a>."},"has_accepted_license":"1","publication_identifier":{"eissn":["2196-7156"],"issn":["0942-9352"]},"publication_status":"published","file_date_updated":"2020-08-30T15:04:39Z","article_type":"original","isi":"1","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"user_id":"16199","_id":"18557","status":"public","type":"journal_article","title":"First-principles calculation of electronic excitations in solids with SPEX","date_created":"2020-08-28T11:20:50Z","publisher":"Oldenbourg","year":"2010","issue":"3-4","quality_controlled":"1","language":[{"iso":"eng"}],"ddc":["530"],"external_id":{"arxiv":["1110.1596"],"isi":["000281124800006"]},"file":[{"content_type":"application/pdf","relation":"main_file","date_updated":"2020-08-30T15:04:39Z","date_created":"2020-08-28T14:34:10Z","creator":"schindlm","file_size":912086,"description":"© 2010 Oldenbourg Wissenschaftsverlag, München","title":"First-principles calculation of electronic excitations in solids with SPEX","file_id":"18581","access_level":"closed","file_name":"zpch.2010.6110.pdf"}],"abstract":[{"lang":"eng","text":"We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the full-potential linearized augmented-plane-wave (FLAPW) method, which treats core and valence electrons on an equal footing and can be applied to a wide range of materials, including transition metals and rare earths. After a discussion of essential features that contribute to the high numerical efficiency of the code, we present illustrative results for quasiparticle band structures calculated within the GW approximation for the electronic self-energy, electron-energy-loss spectra with inter- and intraband transitions as well as local-field effects, and spin-wave spectra of itinerant ferromagnets. In all cases the inclusion of many-body correlation terms leads to very good quantitative agreement with experimental spectroscopies."}],"publication":"Zeitschrift für Physikalische Chemie"},{"publication":"Applied Physics Letters","file":[{"relation":"main_file","date_created":"2020-08-28T22:28:31Z","date_updated":"2020-08-30T15:29:43Z","access_level":"open_access","file_id":"18633","description":"© 2009 American Institute of Physics","title":"Measurement of effective electron mass in biaxial tensile strained silicon on insulator","content_type":"application/pdf","creator":"schindlm","file_name":"1.3254330.pdf","file_size":198836}],"abstract":[{"text":"We present measurements of the effective electron mass in biaxial tensile strained silicon on insulator (SSOI) material with 1.2 GPa stress and in unstrained SOI. Hall-bar metal oxide semiconductor field effect transistors on 60 nm SSOI and SOI were fabricated and Shubnikov–de Haas oscillations in the temperature range of T=0.4–4 K for magnetic fields of B=0–10 T were measured. The effective electron mass in SSOI and SOI samples was determined as mt=(0.20±0.01)m0. This result is in excellent agreement with first-principles calculations of the\r\neffective electron mass in the presence of strain.","lang":"eng"}],"external_id":{"isi":["000271666800034"]},"language":[{"iso":"eng"}],"ddc":["530"],"issue":"18","quality_controlled":"1","year":"2009","date_created":"2020-08-28T22:24:30Z","publisher":"American Institute of Physics","title":"Measurement of effective electron mass in biaxial tensile strained silicon on insulator","type":"journal_article","status":"public","department":[{"_id":"296"},{"_id":"170"},{"_id":"230"}],"user_id":"16199","_id":"18632","file_date_updated":"2020-08-30T15:29:43Z","article_number":"182101","isi":"1","article_type":"original","has_accepted_license":"1","publication_identifier":{"eissn":["1077-3118"],"issn":["0003-6951"]},"publication_status":"published","intvolume":"        95","citation":{"bibtex":"@article{Feste_Schäpers_Buca_Zhao_Knoch_Bouhassoune_Schindlmayr_Mantl_2009, title={Measurement of effective electron mass in biaxial tensile strained silicon on insulator}, volume={95}, DOI={<a href=\"https://doi.org/10.1063/1.3254330\">10.1063/1.3254330</a>}, number={18182101}, journal={Applied Physics Letters}, publisher={American Institute of Physics}, author={Feste, Sebastian F. and Schäpers, Thomas and Buca, Dan and Zhao, Qing Tai and Knoch, Joachim and Bouhassoune, Mohammed and Schindlmayr, Arno and Mantl, Siegfried}, year={2009} }","mla":"Feste, Sebastian F., et al. “Measurement of Effective Electron Mass in Biaxial Tensile Strained Silicon on Insulator.” <i>Applied Physics Letters</i>, vol. 95, no. 18, 182101, American Institute of Physics, 2009, doi:<a href=\"https://doi.org/10.1063/1.3254330\">10.1063/1.3254330</a>.","short":"S.F. Feste, T. Schäpers, D. Buca, Q.T. Zhao, J. Knoch, M. Bouhassoune, A. Schindlmayr, S. Mantl, Applied Physics Letters 95 (2009).","apa":"Feste, S. F., Schäpers, T., Buca, D., Zhao, Q. T., Knoch, J., Bouhassoune, M., Schindlmayr, A., &#38; Mantl, S. (2009). Measurement of effective electron mass in biaxial tensile strained silicon on insulator. <i>Applied Physics Letters</i>, <i>95</i>(18), Article 182101. <a href=\"https://doi.org/10.1063/1.3254330\">https://doi.org/10.1063/1.3254330</a>","ama":"Feste SF, Schäpers T, Buca D, et al. Measurement of effective electron mass in biaxial tensile strained silicon on insulator. <i>Applied Physics Letters</i>. 2009;95(18). doi:<a href=\"https://doi.org/10.1063/1.3254330\">10.1063/1.3254330</a>","chicago":"Feste, Sebastian F., Thomas Schäpers, Dan Buca, Qing Tai Zhao, Joachim Knoch, Mohammed Bouhassoune, Arno Schindlmayr, and Siegfried Mantl. “Measurement of Effective Electron Mass in Biaxial Tensile Strained Silicon on Insulator.” <i>Applied Physics Letters</i> 95, no. 18 (2009). <a href=\"https://doi.org/10.1063/1.3254330\">https://doi.org/10.1063/1.3254330</a>.","ieee":"S. F. Feste <i>et al.</i>, “Measurement of effective electron mass in biaxial tensile strained silicon on insulator,” <i>Applied Physics Letters</i>, vol. 95, no. 18, Art. no. 182101, 2009, doi: <a href=\"https://doi.org/10.1063/1.3254330\">10.1063/1.3254330</a>."},"volume":95,"author":[{"first_name":"Sebastian F.","last_name":"Feste","full_name":"Feste, Sebastian F."},{"full_name":"Schäpers, Thomas","last_name":"Schäpers","first_name":"Thomas"},{"full_name":"Buca, Dan","last_name":"Buca","first_name":"Dan"},{"first_name":"Qing Tai","last_name":"Zhao","full_name":"Zhao, Qing Tai"},{"full_name":"Knoch, Joachim","last_name":"Knoch","first_name":"Joachim"},{"full_name":"Bouhassoune, Mohammed","last_name":"Bouhassoune","first_name":"Mohammed"},{"first_name":"Arno","id":"458","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr"},{"full_name":"Mantl, Siegfried","last_name":"Mantl","first_name":"Siegfried"}],"oa":"1","date_updated":"2025-12-16T08:10:54Z","doi":"10.1063/1.3254330"},{"file_date_updated":"2020-08-30T15:19:49Z","isi":"1","series_title":"AIP Conference Proceedings","user_id":"16199","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"_id":"18634","status":"public","editor":[{"first_name":"Dmitry N.","full_name":"Chigrin, Dmitry N.","last_name":"Chigrin"}],"type":"conference","conference":{"end_date":"2009-10-30","location":"Bad Honnef","name":"Theoretical and Computational Nanophotonics","start_date":"2009-10-28"},"doi":"10.1063/1.3253897","author":[{"first_name":"Arno","id":"458","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr"}],"volume":1176,"oa":"1","date_updated":"2025-12-16T11:09:27Z","citation":{"mla":"Schindlmayr, Arno. “Optical Conductivity of Metals from First Principles.” <i>Theoretical and Computational Nanophotonics: Proceedings of the 2nd International Workshop</i>, edited by Dmitry N. Chigrin, vol. 1176, no. 1, American Institute of Physics, 2009, pp. 157–59, doi:<a href=\"https://doi.org/10.1063/1.3253897\">10.1063/1.3253897</a>.","bibtex":"@inproceedings{Schindlmayr_2009, series={AIP Conference Proceedings}, title={Optical conductivity of metals from first principles}, volume={1176}, DOI={<a href=\"https://doi.org/10.1063/1.3253897\">10.1063/1.3253897</a>}, number={1}, booktitle={Theoretical and Computational Nanophotonics: Proceedings of the 2nd International Workshop}, publisher={American Institute of Physics}, author={Schindlmayr, Arno}, editor={Chigrin, Dmitry N.}, year={2009}, pages={157–159}, collection={AIP Conference Proceedings} }","short":"A. Schindlmayr, in: D.N. Chigrin (Ed.), Theoretical and Computational Nanophotonics: Proceedings of the 2nd International Workshop, American Institute of Physics, 2009, pp. 157–159.","apa":"Schindlmayr, A. (2009). Optical conductivity of metals from first principles. In D. N. Chigrin (Ed.), <i>Theoretical and Computational Nanophotonics: Proceedings of the 2nd International Workshop</i> (Vol. 1176, Issue 1, pp. 157–159). American Institute of Physics. <a href=\"https://doi.org/10.1063/1.3253897\">https://doi.org/10.1063/1.3253897</a>","chicago":"Schindlmayr, Arno. “Optical Conductivity of Metals from First Principles.” In <i>Theoretical and Computational Nanophotonics: Proceedings of the 2nd International Workshop</i>, edited by Dmitry N. Chigrin, 1176:157–59. AIP Conference Proceedings. American Institute of Physics, 2009. <a href=\"https://doi.org/10.1063/1.3253897\">https://doi.org/10.1063/1.3253897</a>.","ieee":"A. Schindlmayr, “Optical conductivity of metals from first principles,” in <i>Theoretical and Computational Nanophotonics: Proceedings of the 2nd International Workshop</i>, Bad Honnef, 2009, vol. 1176, no. 1, pp. 157–159, doi: <a href=\"https://doi.org/10.1063/1.3253897\">10.1063/1.3253897</a>.","ama":"Schindlmayr A. Optical conductivity of metals from first principles. In: Chigrin DN, ed. <i>Theoretical and Computational Nanophotonics: Proceedings of the 2nd International Workshop</i>. Vol 1176. AIP Conference Proceedings. American Institute of Physics; 2009:157-159. doi:<a href=\"https://doi.org/10.1063/1.3253897\">10.1063/1.3253897</a>"},"page":"157-159","intvolume":"      1176","publication_status":"published","has_accepted_license":"1","publication_identifier":{"issn":["0094-243X"],"eissn":["1551-7616"],"isbn":["978-0-7354-0715-2"]},"language":[{"iso":"eng"}],"ddc":["530"],"external_id":{"isi":["000280420600055"],"arxiv":["1109.2771"]},"file":[{"creator":"schindlm","date_created":"2020-08-28T22:42:54Z","date_updated":"2020-08-30T15:19:49Z","file_id":"18635","access_level":"open_access","file_name":"APC000157.pdf","title":"Optical conductivity of metals from first principles","file_size":259756,"description":"© 2009 American Institute of Physics","content_type":"application/pdf","relation":"main_file"}],"abstract":[{"lang":"eng","text":"A computational method to obtain optical conductivities from first principles is presented. It exploits a relation between the conductivity and the complex dielectric function, which is constructed from the full electronic band structure within the random-phase approximation. In contrast to the Drude model, no empirical parameters are used. As interband transitions as well as local-field effects are properly included, the calculated spectra are valid over a wide frequency range. As an illustration I present quantitative results for selected simple metals, noble metals, and ferromagnetic transition metals. The implementation is based on the full-potential linearized augmented-plane-wave method."}],"publication":"Theoretical and Computational Nanophotonics: Proceedings of the 2nd International Workshop","title":"Optical conductivity of metals from first principles","date_created":"2020-08-28T22:35:13Z","publisher":"American Institute of Physics","year":"2009","issue":"1","quality_controlled":"1"},{"doi":"10.1016/j.cpc.2008.10.009","volume":180,"author":[{"first_name":"Christoph","last_name":"Friedrich","full_name":"Friedrich, Christoph"},{"full_name":"Schindlmayr, Arno","id":"458","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno"},{"full_name":"Blügel, Stefan","last_name":"Blügel","first_name":"Stefan"}],"date_updated":"2025-12-16T11:10:22Z","intvolume":"       180","page":"347-359","citation":{"ama":"Friedrich C, Schindlmayr A, Blügel S. Efficient calculation of the Coulomb matrix and its expansion around k=0 within the FLAPW method. <i>Computer Physics Communications</i>. 2009;180(3):347-359. doi:<a href=\"https://doi.org/10.1016/j.cpc.2008.10.009\">10.1016/j.cpc.2008.10.009</a>","chicago":"Friedrich, Christoph, Arno Schindlmayr, and Stefan Blügel. “Efficient Calculation of the Coulomb Matrix and Its Expansion around K=0 within the FLAPW Method.” <i>Computer Physics Communications</i> 180, no. 3 (2009): 347–59. <a href=\"https://doi.org/10.1016/j.cpc.2008.10.009\">https://doi.org/10.1016/j.cpc.2008.10.009</a>.","ieee":"C. Friedrich, A. Schindlmayr, and S. Blügel, “Efficient calculation of the Coulomb matrix and its expansion around k=0 within the FLAPW method,” <i>Computer Physics Communications</i>, vol. 180, no. 3, pp. 347–359, 2009, doi: <a href=\"https://doi.org/10.1016/j.cpc.2008.10.009\">10.1016/j.cpc.2008.10.009</a>.","apa":"Friedrich, C., Schindlmayr, A., &#38; Blügel, S. (2009). Efficient calculation of the Coulomb matrix and its expansion around k=0 within the FLAPW method. <i>Computer Physics Communications</i>, <i>180</i>(3), 347–359. <a href=\"https://doi.org/10.1016/j.cpc.2008.10.009\">https://doi.org/10.1016/j.cpc.2008.10.009</a>","mla":"Friedrich, Christoph, et al. “Efficient Calculation of the Coulomb Matrix and Its Expansion around K=0 within the FLAPW Method.” <i>Computer Physics Communications</i>, vol. 180, no. 3, Elsevier, 2009, pp. 347–59, doi:<a href=\"https://doi.org/10.1016/j.cpc.2008.10.009\">10.1016/j.cpc.2008.10.009</a>.","short":"C. Friedrich, A. Schindlmayr, S. Blügel, Computer Physics Communications 180 (2009) 347–359.","bibtex":"@article{Friedrich_Schindlmayr_Blügel_2009, title={Efficient calculation of the Coulomb matrix and its expansion around k=0 within the FLAPW method}, volume={180}, DOI={<a href=\"https://doi.org/10.1016/j.cpc.2008.10.009\">10.1016/j.cpc.2008.10.009</a>}, number={3}, journal={Computer Physics Communications}, publisher={Elsevier}, author={Friedrich, Christoph and Schindlmayr, Arno and Blügel, Stefan}, year={2009}, pages={347–359} }"},"has_accepted_license":"1","publication_identifier":{"issn":["0010-4655"]},"publication_status":"published","file_date_updated":"2020-10-05T10:41:07Z","article_type":"original","isi":"1","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"user_id":"16199","_id":"18636","status":"public","type":"journal_article","title":"Efficient calculation of the Coulomb matrix and its expansion around k=0 within the FLAPW method","date_created":"2020-08-28T22:50:49Z","publisher":"Elsevier","year":"2009","issue":"3","quality_controlled":"1","language":[{"iso":"eng"}],"ddc":["530"],"external_id":{"arxiv":["0811.2363"],"isi":["000264735800002"]},"file":[{"creator":"schindlm","file_size":311274,"file_name":"1-s2.0-S0010465508003664-main.pdf","content_type":"application/pdf","date_updated":"2020-10-05T10:41:07Z","date_created":"2020-10-05T10:35:14Z","description":"© 2008 Elsevier B.V.","title":"Efficient calculation of the Coulomb matrix and its expansion around k=0 within the FLAPW method","file_id":"19875","access_level":"closed","relation":"main_file"}],"abstract":[{"lang":"eng","text":"We derive formulas for the Coulomb matrix within the full-potential linearized augmented-plane-wave (FLAPW) method. The Coulomb matrix is a central ingredient in implementations of many-body perturbation theory, such as the Hartree–Fock and GW approximations for the electronic self-energy or the random-phase approximation for the dielectric function. It is represented in the mixed product basis, which combines numerical muffin-tin functions and interstitial plane waves constructed from products of FLAPW basis functions. The interstitial plane waves are here expanded with the Rayleigh formula. The resulting algorithm is very efficient in terms of both computational cost and accuracy and is superior to an implementation with the Fourier transform of the step function. In order to allow an analytic treatment of the divergence at k=0 in reciprocal space, we expand the Coulomb matrix analytically around this point without resorting to a projection onto plane waves. Without additional approximations, we then apply a basis transformation that diagonalizes the Coulomb matrix and confines the divergence to a single eigenvalue. At the same time, response matrices like the dielectric function separate into head, wings, and body with the same mathematical properties as in a plane-wave basis. As an illustration we apply the formulas to electron-energy-loss spectra (EELS) for nickel at different k vectors including k=0. The convergence of the spectra towards the result at k=0 is clearly seen. Our all-electron treatment also allows to include transitions from 3s and 3p core states in the EELS spectrum that give rise to a shallow peak at high energies and lead to good agreement with experiment."}],"publication":"Computer Physics Communications"},{"article_type":"original","isi":"1","article_number":"235428","file_date_updated":"2020-08-30T15:32:46Z","_id":"18564","department":[{"_id":"296"},{"_id":"35"},{"_id":"170"},{"_id":"230"}],"user_id":"16199","status":"public","type":"journal_article","doi":"10.1103/PhysRevB.77.235428","oa":"1","date_updated":"2025-12-16T11:11:03Z","volume":77,"author":[{"first_name":"Christoph","last_name":"Freysoldt","full_name":"Freysoldt, Christoph"},{"first_name":"Philipp","full_name":"Eggert, Philipp","last_name":"Eggert"},{"first_name":"Patrick","last_name":"Rinke","full_name":"Rinke, Patrick"},{"first_name":"Arno","id":"458","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr"},{"first_name":"Matthias","full_name":"Scheffler, Matthias","last_name":"Scheffler"}],"intvolume":"        77","citation":{"apa":"Freysoldt, C., Eggert, P., Rinke, P., Schindlmayr, A., &#38; Scheffler, M. (2008). Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach. <i>Physical Review B</i>, <i>77</i>(23), Article 235428. <a href=\"https://doi.org/10.1103/PhysRevB.77.235428\">https://doi.org/10.1103/PhysRevB.77.235428</a>","short":"C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, M. Scheffler, Physical Review B 77 (2008).","mla":"Freysoldt, Christoph, et al. “Screening in Two Dimensions: GW Calculations for Surfaces and Thin Films Using the Repeated-Slab Approach.” <i>Physical Review B</i>, vol. 77, no. 23, 235428, American Physical Society, 2008, doi:<a href=\"https://doi.org/10.1103/PhysRevB.77.235428\">10.1103/PhysRevB.77.235428</a>.","bibtex":"@article{Freysoldt_Eggert_Rinke_Schindlmayr_Scheffler_2008, title={Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach}, volume={77}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.77.235428\">10.1103/PhysRevB.77.235428</a>}, number={23235428}, journal={Physical Review B}, publisher={American Physical Society}, author={Freysoldt, Christoph and Eggert, Philipp and Rinke, Patrick and Schindlmayr, Arno and Scheffler, Matthias}, year={2008} }","ieee":"C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, and M. Scheffler, “Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach,” <i>Physical Review B</i>, vol. 77, no. 23, Art. no. 235428, 2008, doi: <a href=\"https://doi.org/10.1103/PhysRevB.77.235428\">10.1103/PhysRevB.77.235428</a>.","chicago":"Freysoldt, Christoph, Philipp Eggert, Patrick Rinke, Arno Schindlmayr, and Matthias Scheffler. “Screening in Two Dimensions: GW Calculations for Surfaces and Thin Films Using the Repeated-Slab Approach.” <i>Physical Review B</i> 77, no. 23 (2008). <a href=\"https://doi.org/10.1103/PhysRevB.77.235428\">https://doi.org/10.1103/PhysRevB.77.235428</a>.","ama":"Freysoldt C, Eggert P, Rinke P, Schindlmayr A, Scheffler M. Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach. <i>Physical Review B</i>. 2008;77(23). doi:<a href=\"https://doi.org/10.1103/PhysRevB.77.235428\">10.1103/PhysRevB.77.235428</a>"},"publication_identifier":{"eissn":["1550-235X"],"issn":["1098-0121"]},"has_accepted_license":"1","publication_status":"published","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000257289500118"],"arxiv":["0801.1714"]},"abstract":[{"text":"In the context of photoelectron spectroscopy, the GW approach has developed into the method of choice for computing excitation spectra of weakly correlated bulk systems and their surfaces. To employ the established computational schemes that have been developed for three-dimensional crystals, two-dimensional systems are typically treated in the repeated-slab approach. In this work we critically examine this approach and identify three important aspects for which the treatment of long-range screening in two dimensions differs from the bulk: (1) anisotropy of the macroscopic screening, (2) k-point sampling parallel to the surface, (3) periodic repetition and slab-slab interaction. For prototypical semiconductor (silicon) and ionic (NaCl) thin films we quantify the individual contributions of points (1) to (3) and develop robust and efficient correction schemes derived from the classic theory of dielectric screening.","lang":"eng"}],"license":"https://creativecommons.org/licenses/by/3.0/","file":[{"file_name":"PhysRevB.77.235428.pdf","file_size":286723,"creator":"schindlm","content_type":"application/pdf","access_level":"open_access","file_id":"18565","title":"Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach","description":"Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)","date_created":"2020-08-28T11:51:42Z","date_updated":"2020-08-30T15:32:46Z","relation":"main_file"}],"publication":"Physical Review B","title":"Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach","publisher":"American Physical Society","date_created":"2020-08-28T11:50:14Z","year":"2008","quality_controlled":"1","issue":"23"},{"date_created":"2020-08-28T16:18:39Z","publisher":"Forschungszentrum Jülich","title":"Interaction of radiation with matter. Part II: Light and electrons","year":"2007","language":[{"iso":"eng"}],"ddc":["530"],"publication":"Probing the Nanoworld ","file":[{"relation":"main_file","content_type":"application/pdf","file_name":"A01-Schindlmayr.pdf","file_id":"19878","access_level":"request","description":"© 2007 Forschungszentrum Jülich","file_size":281378,"title":"Interaction of radiation with matter: Part II: Light and electrons","date_created":"2020-10-05T11:43:03Z","creator":"schindlm","date_updated":"2022-01-06T06:53:40Z"}],"author":[{"first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X"}],"volume":34,"date_updated":"2022-01-06T06:53:40Z","main_file_link":[{"url":"http://juser.fz-juelich.de/record/811870"}],"conference":{"end_date":"2007-03-23","location":"Jülich","name":"38th Spring School of the Institute of Solid State Research","start_date":"2007-03-12"},"publication_status":"published","has_accepted_license":"1","publication_identifier":{"issn":["1433-5506"],"isbn":["978-3-89336-462-6"]},"citation":{"chicago":"Schindlmayr, Arno. “Interaction of Radiation with Matter. Part II: Light and Electrons.” In <i>Probing the Nanoworld </i>, edited by Knut Urban, Claus Michael Schneider, Thomas Brückel, and Stefan Blügel, 34:A1.21-A1.36. Matter and Materials. Jülich: Forschungszentrum Jülich, 2007.","ieee":"A. Schindlmayr, “Interaction of radiation with matter. Part II: Light and electrons,” in <i>Probing the Nanoworld </i>, vol. 34, K. Urban, C. M. Schneider, T. Brückel, and S. Blügel, Eds. Jülich: Forschungszentrum Jülich, 2007, p. A1.21-A1.36.","ama":"Schindlmayr A. Interaction of radiation with matter. Part II: Light and electrons. In: Urban K, Schneider CM, Brückel T, Blügel S, eds. <i>Probing the Nanoworld </i>. Vol 34. Matter and Materials. Jülich: Forschungszentrum Jülich; 2007:A1.21-A1.36.","apa":"Schindlmayr, A. (2007). Interaction of radiation with matter. Part II: Light and electrons. In K. Urban, C. M. Schneider, T. Brückel, &#38; S. Blügel (Eds.), <i>Probing the Nanoworld </i> (Vol. 34, p. A1.21-A1.36). Jülich: Forschungszentrum Jülich.","bibtex":"@inbook{Schindlmayr_2007, place={Jülich}, series={Matter and Materials}, title={Interaction of radiation with matter. Part II: Light and electrons}, volume={34}, booktitle={Probing the Nanoworld }, publisher={Forschungszentrum Jülich}, author={Schindlmayr, Arno}, editor={Urban, Knut and Schneider, Claus Michael and Brückel, Thomas and Blügel, StefanEditors}, year={2007}, pages={A1.21-A1.36}, collection={Matter and Materials} }","short":"A. Schindlmayr, in: K. Urban, C.M. Schneider, T. Brückel, S. Blügel (Eds.), Probing the Nanoworld , Forschungszentrum Jülich, Jülich, 2007, p. A1.21-A1.36.","mla":"Schindlmayr, Arno. “Interaction of Radiation with Matter. Part II: Light and Electrons.” <i>Probing the Nanoworld </i>, edited by Knut Urban et al., vol. 34, Forschungszentrum Jülich, 2007, p. A1.21-A1.36."},"intvolume":"        34","page":"A1.21-A1.36","place":"Jülich","series_title":"Matter and Materials","user_id":"458","_id":"18588","extern":"1","file_date_updated":"2022-01-06T06:53:40Z","type":"book_chapter","status":"public","editor":[{"first_name":"Knut","last_name":"Urban","full_name":"Urban, Knut"},{"first_name":"Claus Michael","full_name":"Schneider, Claus Michael","last_name":"Schneider"},{"first_name":"Thomas","full_name":"Brückel, Thomas","last_name":"Brückel"},{"first_name":"Stefan","full_name":"Blügel, Stefan","last_name":"Blügel"}]},{"article_type":"review","isi":"1","file_date_updated":"2020-08-30T15:37:17Z","extern":"1","_id":"18589","user_id":"458","status":"public","type":"journal_article","doi":"10.1088/0034-4885/70/3/r02","date_updated":"2022-01-06T06:53:40Z","volume":70,"author":[{"full_name":"Botti, Silvana","last_name":"Botti","first_name":"Silvana"},{"first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X"},{"first_name":"Rodolfo","last_name":"Del Sole","full_name":"Del Sole, Rodolfo"},{"first_name":"Lucia","full_name":"Reining, Lucia","last_name":"Reining"}],"page":"357-407","intvolume":"        70","citation":{"ama":"Botti S, Schindlmayr A, Del Sole R, Reining L. Time-dependent density-functional theory for extended systems. <i>Reports on Progress in Physics</i>. 2007;70(3):357-407. doi:<a href=\"https://doi.org/10.1088/0034-4885/70/3/r02\">10.1088/0034-4885/70/3/r02</a>","ieee":"S. Botti, A. Schindlmayr, R. Del Sole, and L. Reining, “Time-dependent density-functional theory for extended systems,” <i>Reports on Progress in Physics</i>, vol. 70, no. 3, pp. 357–407, 2007.","chicago":"Botti, Silvana, Arno Schindlmayr, Rodolfo Del Sole, and Lucia Reining. “Time-Dependent Density-Functional Theory for Extended Systems.” <i>Reports on Progress in Physics</i> 70, no. 3 (2007): 357–407. <a href=\"https://doi.org/10.1088/0034-4885/70/3/r02\">https://doi.org/10.1088/0034-4885/70/3/r02</a>.","bibtex":"@article{Botti_Schindlmayr_Del Sole_Reining_2007, title={Time-dependent density-functional theory for extended systems}, volume={70}, DOI={<a href=\"https://doi.org/10.1088/0034-4885/70/3/r02\">10.1088/0034-4885/70/3/r02</a>}, number={3}, journal={Reports on Progress in Physics}, publisher={IOP Publishing}, author={Botti, Silvana and Schindlmayr, Arno and Del Sole, Rodolfo and Reining, Lucia}, year={2007}, pages={357–407} }","short":"S. Botti, A. Schindlmayr, R. Del Sole, L. Reining, Reports on Progress in Physics 70 (2007) 357–407.","mla":"Botti, Silvana, et al. “Time-Dependent Density-Functional Theory for Extended Systems.” <i>Reports on Progress in Physics</i>, vol. 70, no. 3, IOP Publishing, 2007, pp. 357–407, doi:<a href=\"https://doi.org/10.1088/0034-4885/70/3/r02\">10.1088/0034-4885/70/3/r02</a>.","apa":"Botti, S., Schindlmayr, A., Del Sole, R., &#38; Reining, L. (2007). Time-dependent density-functional theory for extended systems. <i>Reports on Progress in Physics</i>, <i>70</i>(3), 357–407. <a href=\"https://doi.org/10.1088/0034-4885/70/3/r02\">https://doi.org/10.1088/0034-4885/70/3/r02</a>"},"publication_identifier":{"issn":["0034-4885"],"eissn":["1361-6633"]},"has_accepted_license":"1","publication_status":"published","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000244875800003"]},"abstract":[{"lang":"eng","text":"For the calculation of neutral excitations, time-dependent density functional theory (TDDFT) is an exact reformulation of the many-body time-dependent Schrödinger equation, based on knowledge of the density instead of the many-body wavefunction. The density can be determined in an efficient scheme by solving one-particle non-interacting Schrödinger equations—the Kohn–Sham equations. The complication of the problem is hidden in the—unknown—time-dependent exchange and correlation potential that appears in the Kohn–Sham equations and for which it is essential to find good approximations. Many approximations have been suggested and tested for finite systems, where even the very simple adiabatic local-density approximation (ALDA) has often proved to be successful. In the case of solids, ALDA fails to reproduce optical absorption spectra, which are instead well described by solving the Bethe–Salpeter equation of many-body perturbation theory (MBPT). On the other hand, ALDA can lead to excellent results for loss functions (at vanishing and finite momentum transfer). In view of this and thanks to recent successful developments of improved linear-response kernels derived from MBPT, TDDFT is today considered a promising alternative to MBPT for the calculation of electronic spectra, even for solids. After reviewing the fundamentals of TDDFT within linear response, we discuss different approaches and a variety of applications to extended systems."}],"file":[{"content_type":"application/pdf","relation":"main_file","date_updated":"2020-08-30T15:37:17Z","date_created":"2020-08-28T16:32:12Z","creator":"schindlm","file_size":1166692,"description":"© 2007 IOP Publishing Ltd","title":"Time-dependent density-functional theory for extended systems","access_level":"closed","file_id":"18590","file_name":"Botti_2007_Rep._Prog._Phys._70_R02.pdf"}],"publication":"Reports on Progress in Physics","title":"Time-dependent density-functional theory for extended systems","publisher":"IOP Publishing","date_created":"2020-08-28T16:30:06Z","year":"2007","quality_controlled":"1","issue":"3"},{"issue":"1","quality_controlled":"1","year":"2007","date_created":"2020-08-28T16:34:37Z","publisher":"IOP Publishing and Deutsche Physikalische Gesellschaft","title":"Ab initio study of the half-metal to metal transition in strained magnetite","publication":"New Journal of Physics","file":[{"title":"Ab initio study of the half-metal to metal transition in strained magnetite","file_size":573804,"description":"© 2007 IOP Publishing Ltd and Deutsche Physikalische Gesellschaft","file_id":"18592","file_name":"Friák_2007_New_J._Phys._9_005.pdf","access_level":"open_access","date_updated":"2020-08-30T15:40:54Z","creator":"schindlm","date_created":"2020-08-28T16:40:11Z","relation":"main_file","content_type":"application/pdf"}],"abstract":[{"text":"Using density-functional theory, we investigate the stability of the half-metallic ground state of magnetite under different strain conditions. The effects of volume relaxation and internal degrees of freedom are fully taken into account. For hydrostatic compression, planar strain in the (001) plane and uniaxial strain along the [001] direction, we derive quantitative limits beyond which magnetite becomes metallic. As a major new result, we identify the bond length between the octahedrally coordinated iron atoms and their neighbouring oxygen atoms as the main characteristic parameter, and we show that the transition occurs if external strain reduces this interatomic distance from 2.06 Å in equilibrium to below a critical value of 1.99 Å. Based on this criterion, we also argue that planar strain due to epitaxial growth does not lead to a metallic state for magnetite films grown on (111)-oriented substrates.","lang":"eng"}],"external_id":{"isi":["000243590400002"]},"language":[{"iso":"eng"}],"ddc":["530"],"publication_status":"published","publication_identifier":{"issn":["0034-4885"],"eissn":["1361-6633"]},"has_accepted_license":"1","citation":{"bibtex":"@article{Friák_Schindlmayr_Scheffler_2007, title={Ab initio study of the half-metal to metal transition in strained magnetite}, volume={9}, DOI={<a href=\"https://doi.org/10.1088/1367-2630/9/1/005\">10.1088/1367-2630/9/1/005</a>}, number={15}, journal={New Journal of Physics}, publisher={IOP Publishing and Deutsche Physikalische Gesellschaft}, author={Friák, Martin and Schindlmayr, Arno and Scheffler, Matthias}, year={2007} }","mla":"Friák, Martin, et al. “Ab Initio Study of the Half-Metal to Metal Transition in Strained Magnetite.” <i>New Journal of Physics</i>, vol. 9, no. 1, 5, IOP Publishing and Deutsche Physikalische Gesellschaft, 2007, doi:<a href=\"https://doi.org/10.1088/1367-2630/9/1/005\">10.1088/1367-2630/9/1/005</a>.","short":"M. Friák, A. Schindlmayr, M. Scheffler, New Journal of Physics 9 (2007).","apa":"Friák, M., Schindlmayr, A., &#38; Scheffler, M. (2007). Ab initio study of the half-metal to metal transition in strained magnetite. <i>New Journal of Physics</i>, <i>9</i>(1). <a href=\"https://doi.org/10.1088/1367-2630/9/1/005\">https://doi.org/10.1088/1367-2630/9/1/005</a>","ieee":"M. Friák, A. Schindlmayr, and M. Scheffler, “Ab initio study of the half-metal to metal transition in strained magnetite,” <i>New Journal of Physics</i>, vol. 9, no. 1, 2007.","chicago":"Friák, Martin, Arno Schindlmayr, and Matthias Scheffler. “Ab Initio Study of the Half-Metal to Metal Transition in Strained Magnetite.” <i>New Journal of Physics</i> 9, no. 1 (2007). <a href=\"https://doi.org/10.1088/1367-2630/9/1/005\">https://doi.org/10.1088/1367-2630/9/1/005</a>.","ama":"Friák M, Schindlmayr A, Scheffler M. Ab initio study of the half-metal to metal transition in strained magnetite. <i>New Journal of Physics</i>. 2007;9(1). doi:<a href=\"https://doi.org/10.1088/1367-2630/9/1/005\">10.1088/1367-2630/9/1/005</a>"},"intvolume":"         9","author":[{"first_name":"Martin","last_name":"Friák","full_name":"Friák, Martin"},{"first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr"},{"full_name":"Scheffler, Matthias","last_name":"Scheffler","first_name":"Matthias"}],"volume":9,"date_updated":"2022-01-06T06:53:41Z","oa":"1","doi":"10.1088/1367-2630/9/1/005","type":"journal_article","status":"public","user_id":"458","_id":"18591","extern":"1","file_date_updated":"2020-08-30T15:40:54Z","isi":"1","article_type":"original","article_number":"5"},{"abstract":[{"text":"We present a quantitative parameter-free method for calculating defect states and charge-transition levels of point defects in semiconductors. It combines the strength of density-functional theory for ground-state total energies with quasiparticle corrections to the excitation spectrum obtained from many-body perturbation theory. The latter is implemented within the G0W0 approximation, in which the electronic self-energy is constructed non-self-consistently from the Green’s function of the underlying Kohn–Sham system. The method is general and applicable to arbitrary bulk or surface defects. As an example we consider anion vacancies at the (110) surfaces of III–V semiconductors. Relative to the Kohn–Sham eigenvalues in the local-density approximation, the quasiparticle corrections open the fundamental band gap and raise the position of defect states inside the gap. As a consequence, the charge-transition levels are also pushed to higher energies, leading to close agreement with the available experimental data.","lang":"eng"}],"file":[{"content_type":"application/pdf","relation":"main_file","date_created":"2020-08-28T16:49:56Z","creator":"schindlm","date_updated":"2020-08-30T15:42:34Z","file_id":"18594","access_level":"closed","file_name":"Schindlmayr-Scheffler2007_Chapter_QuasiparticleCalculationsForPo.pdf","file_size":649066,"description":"© 2007 Springer-Verlag, Berlin, Heidelberg","title":"Quasiparticle calculations for point defects at semiconductor surfaces"}],"publication":"Theory of Defects in Semiconductors","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000241944900008"]},"year":"2007","quality_controlled":"1","title":"Quasiparticle calculations for point defects at semiconductor surfaces","publisher":"Springer","date_created":"2020-08-28T16:43:51Z","editor":[{"first_name":"David A.","last_name":"Drabold","full_name":"Drabold, David A."},{"first_name":"Stefan K.","full_name":"Estreicher, Stefan K.","last_name":"Estreicher"}],"status":"public","type":"book_chapter","isi":"1","file_date_updated":"2020-08-30T15:42:34Z","extern":"1","_id":"18593","user_id":"458","series_title":"Topics in Applied Physics","place":"Berlin, Heidelberg","intvolume":"       104","page":"165-192","citation":{"chicago":"Schindlmayr, Arno, and Matthias Scheffler. “Quasiparticle Calculations for Point Defects at Semiconductor Surfaces.” In <i>Theory of Defects in Semiconductors</i>, edited by David A. Drabold and Stefan K. Estreicher, 104:165–92. Topics in Applied Physics. Berlin, Heidelberg: Springer, 2007. <a href=\"https://doi.org/10.1007/11690320_8\">https://doi.org/10.1007/11690320_8</a>.","ieee":"A. Schindlmayr and M. Scheffler, “Quasiparticle calculations for point defects at semiconductor surfaces,” in <i>Theory of Defects in Semiconductors</i>, vol. 104, D. A. Drabold and S. K. Estreicher, Eds. Berlin, Heidelberg: Springer, 2007, pp. 165–192.","ama":"Schindlmayr A, Scheffler M. Quasiparticle calculations for point defects at semiconductor surfaces. In: Drabold DA, Estreicher SK, eds. <i>Theory of Defects in Semiconductors</i>. Vol 104. Topics in Applied Physics. Berlin, Heidelberg: Springer; 2007:165-192. doi:<a href=\"https://doi.org/10.1007/11690320_8\">10.1007/11690320_8</a>","bibtex":"@inbook{Schindlmayr_Scheffler_2007, place={Berlin, Heidelberg}, series={Topics in Applied Physics}, title={Quasiparticle calculations for point defects at semiconductor surfaces}, volume={104}, DOI={<a href=\"https://doi.org/10.1007/11690320_8\">10.1007/11690320_8</a>}, booktitle={Theory of Defects in Semiconductors}, publisher={Springer}, author={Schindlmayr, Arno and Scheffler, Matthias}, editor={Drabold, David A. and Estreicher, Stefan K.Editors}, year={2007}, pages={165–192}, collection={Topics in Applied Physics} }","short":"A. Schindlmayr, M. Scheffler, in: D.A. Drabold, S.K. Estreicher (Eds.), Theory of Defects in Semiconductors, Springer, Berlin, Heidelberg, 2007, pp. 165–192.","mla":"Schindlmayr, Arno, and Matthias Scheffler. “Quasiparticle Calculations for Point Defects at Semiconductor Surfaces.” <i>Theory of Defects in Semiconductors</i>, edited by David A. Drabold and Stefan K. Estreicher, vol. 104, Springer, 2007, pp. 165–92, doi:<a href=\"https://doi.org/10.1007/11690320_8\">10.1007/11690320_8</a>.","apa":"Schindlmayr, A., &#38; Scheffler, M. (2007). Quasiparticle calculations for point defects at semiconductor surfaces. In D. A. Drabold &#38; S. K. Estreicher (Eds.), <i>Theory of Defects in Semiconductors</i> (Vol. 104, pp. 165–192). Berlin, Heidelberg: Springer. <a href=\"https://doi.org/10.1007/11690320_8\">https://doi.org/10.1007/11690320_8</a>"},"has_accepted_license":"1","publication_identifier":{"isbn":["978-3-540-33400-2"],"issn":["0303-4216"],"eissn":["1437-0859"],"eisbn":["978-3-540-33401-9"]},"publication_status":"published","doi":"10.1007/11690320_8","date_updated":"2022-01-06T06:53:41Z","volume":104,"author":[{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno"},{"first_name":"Matthias","full_name":"Scheffler, Matthias","last_name":"Scheffler"}]},{"author":[{"full_name":"Freysoldt, Christoph","last_name":"Freysoldt","first_name":"Christoph"},{"last_name":"Eggert","full_name":"Eggert, Philipp","first_name":"Philipp"},{"full_name":"Rinke, Patrick","last_name":"Rinke","first_name":"Patrick"},{"first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr"},{"first_name":"Rex W.","full_name":"Godby, Rex W.","last_name":"Godby"},{"first_name":"Matthias","last_name":"Scheffler","full_name":"Scheffler, Matthias"}],"volume":176,"date_updated":"2022-11-11T06:50:39Z","doi":"10.1016/j.cpc.2006.07.018","publication_status":"published","has_accepted_license":"1","publication_identifier":{"issn":["0010-4655"]},"citation":{"chicago":"Freysoldt, Christoph, Philipp Eggert, Patrick Rinke, Arno Schindlmayr, Rex W. Godby, and Matthias Scheffler. “Dielectric Anisotropy in the GW Space–Time Method.” <i>Computer Physics Communications</i> 176, no. 1 (2007): 1–13. <a href=\"https://doi.org/10.1016/j.cpc.2006.07.018\">https://doi.org/10.1016/j.cpc.2006.07.018</a>.","ieee":"C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, R. W. Godby, and M. Scheffler, “Dielectric anisotropy in the GW space–time method,” <i>Computer Physics Communications</i>, vol. 176, no. 1, pp. 1–13, 2007, doi: <a href=\"https://doi.org/10.1016/j.cpc.2006.07.018\">10.1016/j.cpc.2006.07.018</a>.","ama":"Freysoldt C, Eggert P, Rinke P, Schindlmayr A, Godby RW, Scheffler M. Dielectric anisotropy in the GW space–time method. <i>Computer Physics Communications</i>. 2007;176(1):1-13. doi:<a href=\"https://doi.org/10.1016/j.cpc.2006.07.018\">10.1016/j.cpc.2006.07.018</a>","short":"C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, R.W. Godby, M. Scheffler, Computer Physics Communications 176 (2007) 1–13.","bibtex":"@article{Freysoldt_Eggert_Rinke_Schindlmayr_Godby_Scheffler_2007, title={Dielectric anisotropy in the GW space–time method}, volume={176}, DOI={<a href=\"https://doi.org/10.1016/j.cpc.2006.07.018\">10.1016/j.cpc.2006.07.018</a>}, number={1}, journal={Computer Physics Communications}, publisher={Elsevier}, author={Freysoldt, Christoph and Eggert, Philipp and Rinke, Patrick and Schindlmayr, Arno and Godby, Rex W. and Scheffler, Matthias}, year={2007}, pages={1–13} }","mla":"Freysoldt, Christoph, et al. “Dielectric Anisotropy in the GW Space–Time Method.” <i>Computer Physics Communications</i>, vol. 176, no. 1, Elsevier, 2007, pp. 1–13, doi:<a href=\"https://doi.org/10.1016/j.cpc.2006.07.018\">10.1016/j.cpc.2006.07.018</a>.","apa":"Freysoldt, C., Eggert, P., Rinke, P., Schindlmayr, A., Godby, R. W., &#38; Scheffler, M. (2007). Dielectric anisotropy in the GW space–time method. <i>Computer Physics Communications</i>, <i>176</i>(1), 1–13. <a href=\"https://doi.org/10.1016/j.cpc.2006.07.018\">https://doi.org/10.1016/j.cpc.2006.07.018</a>"},"intvolume":"       176","page":"1-13","user_id":"458","_id":"18595","extern":"1","file_date_updated":"2020-08-30T15:35:32Z","article_type":"original","isi":"1","type":"journal_article","status":"public","date_created":"2020-08-28T16:52:21Z","publisher":"Elsevier","title":"Dielectric anisotropy in the GW space–time method","issue":"1","quality_controlled":"1","year":"2007","external_id":{"isi":["000243680100001"],"arxiv":["cond-mat/0608215"]},"language":[{"iso":"eng"}],"ddc":["530"],"publication":"Computer Physics Communications","file":[{"relation":"main_file","access_level":"closed","file_id":"18596","title":"Dielectric anisotropy in the GW space-time method","description":"© 2006 Elsevier B.V.","date_created":"2020-08-28T17:56:51Z","date_updated":"2020-08-30T15:35:32Z","content_type":"application/pdf","file_name":"CPC-176-1-2007.pdf","file_size":267788,"creator":"schindlm"}],"abstract":[{"lang":"eng","text":"Excited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, certain numerical approximations and simplifications are still employed in practice to make the computations feasible. An important aspect for periodic systems is the proper treatment of the singularity of the screened Coulomb interaction in reciprocal space, which results from the slow 1/r decay in real space. This must be done without introducing artificial interactions between the quasiparticles and their periodic images in repeated cells, which occur when integrals of the screened Coulomb interaction are discretised in reciprocal space. An adequate treatment of both aspects is crucial for a numerically stable computation of the self-energy. In this article we build on existing schemes for isotropic screening and present an extension for anisotropic systems. We also show how the contributions to the dielectric function arising from the non-local part of the pseudopotentials can be computed efficiently. These improvements are crucial for obtaining a fast convergence with respect to the number of points used for the Brillouin zone integration and prove to be essential to make GW calculations for strongly anisotropic systems, such as slabs or multilayers, efficient."}]},{"conference":{"name":"37th Spring School of the Institute of Solid State Research","start_date":"2006-03-06","end_date":"2006-03-17","location":"Jülich"},"main_file_link":[{"open_access":"1","url":"http://hdl.handle.net/2128/2396"}],"date_updated":"2022-01-06T06:53:43Z","oa":"1","volume":32,"author":[{"full_name":"Friedrich, Christoph","last_name":"Friedrich","first_name":"Christoph"},{"first_name":"Arno","full_name":"Schindlmayr, Arno","id":"458","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr"}],"place":"Jülich","page":"A5.1-A5.21","intvolume":"        32","citation":{"ieee":"C. Friedrich and A. Schindlmayr, “Many-body perturbation theory: The GW approximation,” in <i>Computational Condensed Matter Physics</i>, vol. 32, S. Blügel, G. Gompper, E. Koch, H. Müller-Krumbhaar, R. Spatschek, and R. G. Winkler, Eds. Jülich: Forschungszentrum Jülich, 2006, p. A5.1-A5.21.","chicago":"Friedrich, Christoph, and Arno Schindlmayr. “Many-Body Perturbation Theory: The GW Approximation.” In <i>Computational Condensed Matter Physics</i>, edited by Stefan Blügel, Gerhard Gompper, Erik Koch, Heiner Müller-Krumbhaar, Robert Spatschek, and Roland G. Winkler, 32:A5.1-A5.21. Matter and Materials. Jülich: Forschungszentrum Jülich, 2006.","ama":"Friedrich C, Schindlmayr A. Many-body perturbation theory: The GW approximation. In: Blügel S, Gompper G, Koch E, Müller-Krumbhaar H, Spatschek R, Winkler RG, eds. <i>Computational Condensed Matter Physics</i>. Vol 32. Matter and Materials. Jülich: Forschungszentrum Jülich; 2006:A5.1-A5.21.","apa":"Friedrich, C., &#38; Schindlmayr, A. (2006). Many-body perturbation theory: The GW approximation. In S. Blügel, G. Gompper, E. Koch, H. Müller-Krumbhaar, R. Spatschek, &#38; R. G. Winkler (Eds.), <i>Computational Condensed Matter Physics</i> (Vol. 32, p. A5.1-A5.21). Jülich: Forschungszentrum Jülich.","mla":"Friedrich, Christoph, and Arno Schindlmayr. “Many-Body Perturbation Theory: The GW Approximation.” <i>Computational Condensed Matter Physics</i>, edited by Stefan Blügel et al., vol. 32, Forschungszentrum Jülich, 2006, p. A5.1-A5.21.","short":"C. Friedrich, A. Schindlmayr, in: S. Blügel, G. Gompper, E. Koch, H. Müller-Krumbhaar, R. Spatschek, R.G. Winkler (Eds.), Computational Condensed Matter Physics, Forschungszentrum Jülich, Jülich, 2006, p. A5.1-A5.21.","bibtex":"@inbook{Friedrich_Schindlmayr_2006, place={Jülich}, series={Matter and Materials}, title={Many-body perturbation theory: The GW approximation}, volume={32}, booktitle={Computational Condensed Matter Physics}, publisher={Forschungszentrum Jülich}, author={Friedrich, Christoph and Schindlmayr, Arno}, editor={Blügel, Stefan and Gompper, Gerhard and Koch, Erik and Müller-Krumbhaar, Heiner and Spatschek, Robert and Winkler, Roland G.Editors}, year={2006}, pages={A5.1-A5.21}, collection={Matter and Materials} }"},"publication_identifier":{"issn":["1433-5506"],"isbn":["3-89336-430-7"]},"has_accepted_license":"1","publication_status":"published","extern":"1","file_date_updated":"2022-01-06T06:53:43Z","_id":"18601","series_title":"Matter and Materials","user_id":"458","editor":[{"last_name":"Blügel","full_name":"Blügel, Stefan","first_name":"Stefan"},{"first_name":"Gerhard","full_name":"Gompper, Gerhard","last_name":"Gompper"},{"full_name":"Koch, Erik","last_name":"Koch","first_name":"Erik"},{"first_name":"Heiner","last_name":"Müller-Krumbhaar","full_name":"Müller-Krumbhaar, Heiner"},{"full_name":"Spatschek, Robert","last_name":"Spatschek","first_name":"Robert"},{"last_name":"Winkler","full_name":"Winkler, Roland G.","first_name":"Roland G."}],"status":"public","type":"book_chapter","title":"Many-body perturbation theory: The GW approximation","publisher":"Forschungszentrum Jülich","date_created":"2020-08-28T18:18:37Z","year":"2006","ddc":["530"],"language":[{"iso":"eng"}],"file":[{"date_updated":"2022-01-06T06:53:43Z","date_created":"2020-08-28T18:28:38Z","creator":"schindlm","description":"© 2006 Forschungszentrum Jülich","file_size":846166,"title":"Many-body perturbation theory: The GW approximation","file_name":"A05friedrich.pdf","file_id":"18605","access_level":"request","content_type":"application/pdf","relation":"main_file"}],"publication":"Computational Condensed Matter Physics"},{"publication_status":"published","has_accepted_license":"1","publication_identifier":{"issn":["1433-5506"],"isbn":["3-89336-430-7"]},"place":"Jülich","citation":{"apa":"Schindlmayr, A. (2006). Time-dependent density-functional theory. In S. Blügel, G. Gompper, E. Koch, H. Müller-Krumbhaar, R. Spatschek, &#38; R. G. Winkler (Eds.), <i>Computational Condensed Matter Physics</i> (Vol. 32, p. A4.1-A4.19). Jülich: Forschungszentrum Jülich.","short":"A. Schindlmayr, in: S. Blügel, G. Gompper, E. Koch, H. Müller-Krumbhaar, R. Spatschek, R.G. Winkler (Eds.), Computational Condensed Matter Physics, Forschungszentrum Jülich, Jülich, 2006, p. A4.1-A4.19.","bibtex":"@inbook{Schindlmayr_2006, place={Jülich}, series={Matter and Materials}, title={Time-dependent density-functional theory}, volume={32}, booktitle={Computational Condensed Matter Physics}, publisher={Forschungszentrum Jülich}, author={Schindlmayr, Arno}, editor={Blügel, Stefan and Gompper, Gerhard and Koch, Erik and Müller-Krumbhaar, Heiner and Spatschek, Robert and Winkler, Roland G.Editors}, year={2006}, pages={A4.1-A4.19}, collection={Matter and Materials} }","mla":"Schindlmayr, Arno. “Time-Dependent Density-Functional Theory.” <i>Computational Condensed Matter Physics</i>, edited by Stefan Blügel et al., vol. 32, Forschungszentrum Jülich, 2006, p. A4.1-A4.19.","ama":"Schindlmayr A. Time-dependent density-functional theory. In: Blügel S, Gompper G, Koch E, Müller-Krumbhaar H, Spatschek R, Winkler RG, eds. <i>Computational Condensed Matter Physics</i>. Vol 32. Matter and Materials. Jülich: Forschungszentrum Jülich; 2006:A4.1-A4.19.","chicago":"Schindlmayr, Arno. “Time-Dependent Density-Functional Theory.” In <i>Computational Condensed Matter Physics</i>, edited by Stefan Blügel, Gerhard Gompper, Erik Koch, Heiner Müller-Krumbhaar, Robert Spatschek, and Roland G. Winkler, 32:A4.1-A4.19. Matter and Materials. Jülich: Forschungszentrum Jülich, 2006.","ieee":"A. Schindlmayr, “Time-dependent density-functional theory,” in <i>Computational Condensed Matter Physics</i>, vol. 32, S. Blügel, G. Gompper, E. Koch, H. Müller-Krumbhaar, R. Spatschek, and R. G. Winkler, Eds. Jülich: Forschungszentrum Jülich, 2006, p. A4.1-A4.19."},"page":"A4.1-A4.19","intvolume":"        32","date_updated":"2022-01-06T06:53:43Z","oa":"1","author":[{"first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","id":"458","full_name":"Schindlmayr, Arno"}],"volume":32,"main_file_link":[{"open_access":"1","url":"http://hdl.handle.net/2128/2396"}],"conference":{"start_date":"2006-03-06","name":"37th Spring School of the Institute of Solid State Research","location":"Jülich","end_date":"2006-03-17"},"type":"book_chapter","editor":[{"full_name":"Blügel, Stefan","last_name":"Blügel","first_name":"Stefan"},{"full_name":"Gompper, Gerhard","last_name":"Gompper","first_name":"Gerhard"},{"full_name":"Koch, Erik","last_name":"Koch","first_name":"Erik"},{"full_name":"Müller-Krumbhaar, Heiner","last_name":"Müller-Krumbhaar","first_name":"Heiner"},{"first_name":"Robert","full_name":"Spatschek, Robert","last_name":"Spatschek"},{"last_name":"Winkler","full_name":"Winkler, Roland G.","first_name":"Roland G."}],"status":"public","_id":"18603","user_id":"458","series_title":"Matter and Materials","file_date_updated":"2022-01-06T06:53:43Z","extern":"1","year":"2006","publisher":"Forschungszentrum Jülich","date_created":"2020-08-28T18:27:40Z","title":"Time-dependent density-functional theory","publication":"Computational Condensed Matter Physics","file":[{"relation":"main_file","date_updated":"2022-01-06T06:53:43Z","date_created":"2020-08-28T18:27:04Z","title":"Time-dependent density-functional theory","description":"© 2006 Forschungszentrum Jülich","file_id":"18604","access_level":"request","content_type":"application/pdf","creator":"schindlm","file_size":492168,"file_name":"A04schindlmayr.pdf"}],"ddc":["530"],"language":[{"iso":"eng"}]},{"type":"book_chapter","editor":[{"full_name":"Grotendorst, Johannes","last_name":"Grotendorst","first_name":"Johannes"},{"last_name":"Blügel","full_name":"Blügel, Stefan","first_name":"Stefan"},{"first_name":"Dominik","full_name":"Marx, Dominik","last_name":"Marx"}],"status":"public","_id":"18606","series_title":"NIC Series","user_id":"458","extern":"1","file_date_updated":"2022-01-06T06:53:43Z","has_accepted_license":"1","publication_identifier":{"isbn":["3-00-017350-1"]},"publication_status":"published","place":"Jülich","page":"335-355","intvolume":"        31","citation":{"ieee":"C. Friedrich and A. Schindlmayr, “Many-body perturbation theory: The GW approximation,” in <i>Computational Nanoscience: Do It Yourself!</i>, vol. 31, J. Grotendorst, S. Blügel, and D. Marx, Eds. Jülich: John von Neumann Institute for Computing, 2006, pp. 335–355.","chicago":"Friedrich, Christoph, and Arno Schindlmayr. “Many-Body Perturbation Theory: The GW Approximation.” In <i>Computational Nanoscience: Do It Yourself!</i>, edited by Johannes Grotendorst, Stefan Blügel, and Dominik Marx, 31:335–55. NIC Series. Jülich: John von Neumann Institute for Computing, 2006.","ama":"Friedrich C, Schindlmayr A. Many-body perturbation theory: The GW approximation. In: Grotendorst J, Blügel S, Marx D, eds. <i>Computational Nanoscience: Do It Yourself!</i>. Vol 31. NIC Series. Jülich: John von Neumann Institute for Computing; 2006:335-355.","apa":"Friedrich, C., &#38; Schindlmayr, A. (2006). Many-body perturbation theory: The GW approximation. In J. Grotendorst, S. Blügel, &#38; D. Marx (Eds.), <i>Computational Nanoscience: Do It Yourself!</i> (Vol. 31, pp. 335–355). Jülich: John von Neumann Institute for Computing.","mla":"Friedrich, Christoph, and Arno Schindlmayr. “Many-Body Perturbation Theory: The GW Approximation.” <i>Computational Nanoscience: Do It Yourself!</i>, edited by Johannes Grotendorst et al., vol. 31, John von Neumann Institute for Computing, 2006, pp. 335–55.","bibtex":"@inbook{Friedrich_Schindlmayr_2006, place={Jülich}, series={NIC Series}, title={Many-body perturbation theory: The GW approximation}, volume={31}, booktitle={Computational Nanoscience: Do It Yourself!}, publisher={John von Neumann Institute for Computing}, author={Friedrich, Christoph and Schindlmayr, Arno}, editor={Grotendorst, Johannes and Blügel, Stefan and Marx, DominikEditors}, year={2006}, pages={335–355}, collection={NIC Series} }","short":"C. Friedrich, A. Schindlmayr, in: J. Grotendorst, S. Blügel, D. Marx (Eds.), Computational Nanoscience: Do It Yourself!, John von Neumann Institute for Computing, Jülich, 2006, pp. 335–355."},"oa":"1","date_updated":"2022-01-06T06:53:43Z","volume":31,"author":[{"first_name":"Christoph","full_name":"Friedrich, Christoph","last_name":"Friedrich"},{"full_name":"Schindlmayr, Arno","id":"458","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno"}],"conference":{"start_date":"2006-02-14","name":"NIC Winter School","location":"Jülich","end_date":"2006-02-22"},"main_file_link":[{"open_access":"1","url":"http://hdl.handle.net/2128/4778"}],"publication":"Computational Nanoscience: Do It Yourself!","abstract":[{"text":"In this lecture we present many-body perturbation theory as a method to determine quasiparticle excitations in solids, especially electronic band structures, accurately from first principles. The main ingredient is the electronic self-energy that, in principle, contains all many-body exchange and correlation effects beyond the Hartree potential. As its exact mathematical expression is unknown, approximations must be used in practical calculations. The approximation is obtained using a systematic algebraic approach on the basis of Green function techniques. It constitutes an expansion of the self-energy up to linear order in the screened Coulomb potential, which describes the interaction between the quasiparticles and includes dynamic screening through the creation of exchange-correlation holes around the bare particles. The implementation of the approximation relies on a perturbative treatment starting from density functional theory. Besides a detailed mathematical discussion we focus on the underlying physical concepts and show some illustrative applications.","lang":"eng"}],"file":[{"creator":"schindlm","date_created":"2020-08-28T18:38:38Z","date_updated":"2022-01-06T06:53:43Z","file_id":"18607","file_name":"NIC-GW.pdf","access_level":"request","title":"Many-body perturbation theory: The GW approximation","description":"© 2006 John von Neumann Institute for Computing","file_size":317126,"content_type":"application/pdf","relation":"main_file"}],"ddc":["530"],"language":[{"iso":"eng"}],"year":"2006","publisher":"John von Neumann Institute for Computing","date_created":"2020-08-28T18:43:18Z","title":"Many-body perturbation theory: The GW approximation"},{"volume":97,"author":[{"last_name":"Hedström","full_name":"Hedström, Magnus","first_name":"Magnus"},{"orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno"},{"first_name":"Günther","last_name":"Schwarz","full_name":"Schwarz, Günther"},{"last_name":"Scheffler","full_name":"Scheffler, Matthias","first_name":"Matthias"}],"date_updated":"2022-11-11T06:49:23Z","oa":"1","doi":"10.1103/PhysRevLett.97.226401","publication_identifier":{"issn":["0031-9007"],"eissn":["1079-7114"]},"has_accepted_license":"1","pmid":"1","publication_status":"published","intvolume":"        97","citation":{"ieee":"M. Hedström, A. Schindlmayr, G. Schwarz, and M. Scheffler, “Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110),” <i>Physical Review Letters</i>, vol. 97, no. 22, Art. no. 226401, 2006, doi: <a href=\"https://doi.org/10.1103/PhysRevLett.97.226401\">10.1103/PhysRevLett.97.226401</a>.","chicago":"Hedström, Magnus, Arno Schindlmayr, Günther Schwarz, and Matthias Scheffler. “Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110).” <i>Physical Review Letters</i> 97, no. 22 (2006). <a href=\"https://doi.org/10.1103/PhysRevLett.97.226401\">https://doi.org/10.1103/PhysRevLett.97.226401</a>.","ama":"Hedström M, Schindlmayr A, Schwarz G, Scheffler M. Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110). <i>Physical Review Letters</i>. 2006;97(22). doi:<a href=\"https://doi.org/10.1103/PhysRevLett.97.226401\">10.1103/PhysRevLett.97.226401</a>","bibtex":"@article{Hedström_Schindlmayr_Schwarz_Scheffler_2006, title={Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110)}, volume={97}, DOI={<a href=\"https://doi.org/10.1103/PhysRevLett.97.226401\">10.1103/PhysRevLett.97.226401</a>}, number={22226401}, journal={Physical Review Letters}, publisher={American Physical Society}, author={Hedström, Magnus and Schindlmayr, Arno and Schwarz, Günther and Scheffler, Matthias}, year={2006} }","mla":"Hedström, Magnus, et al. “Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110).” <i>Physical Review Letters</i>, vol. 97, no. 22, 226401, American Physical Society, 2006, doi:<a href=\"https://doi.org/10.1103/PhysRevLett.97.226401\">10.1103/PhysRevLett.97.226401</a>.","short":"M. Hedström, A. Schindlmayr, G. Schwarz, M. Scheffler, Physical Review Letters 97 (2006).","apa":"Hedström, M., Schindlmayr, A., Schwarz, G., &#38; Scheffler, M. (2006). Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110). <i>Physical Review Letters</i>, <i>97</i>(22), Article 226401. <a href=\"https://doi.org/10.1103/PhysRevLett.97.226401\">https://doi.org/10.1103/PhysRevLett.97.226401</a>"},"user_id":"458","_id":"18597","file_date_updated":"2020-08-30T15:54:01Z","extern":"1","article_number":"226401","article_type":"original","isi":"1","type":"journal_article","status":"public","date_created":"2020-08-28T18:02:16Z","publisher":"American Physical Society","title":"Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110)","issue":"22","quality_controlled":"1","year":"2006","external_id":{"arxiv":["cond-mat/0611639"],"isi":["000242538700040"],"pmid":["17155819"]},"language":[{"iso":"eng"}],"ddc":["530"],"publication":"Physical Review Letters","file":[{"content_type":"application/pdf","file_name":"PhysRevLett.97.226401.pdf","file_size":122754,"creator":"schindlm","relation":"main_file","file_id":"18598","access_level":"open_access","title":"Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110)","description":"Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)","date_created":"2020-08-28T18:04:00Z","date_updated":"2020-08-30T15:54:01Z"}],"abstract":[{"lang":"eng","text":"We propose a new method for calculating optical defect levels and thermodynamic charge-transition levels of point defects in semiconductors, which includes quasiparticle corrections to the Kohn-Sham eigenvalues of density-functional theory. Its applicability is demonstrated for anion vacancies at the (110) surfaces of III–V semiconductors. We find the (+/0) charge-transition level to be 0.49 eV above the surface valence-band maximum for GaAs(110) and 0.82 eV for InP(110). The results show a clear improvement over the local-density approximation and agree closely with an experimental analysis."}]},{"status":"public","type":"journal_article","file_date_updated":"2020-08-30T15:43:33Z","extern":"1","isi":"1","article_type":"original","article_number":"045104","user_id":"458","_id":"18599","intvolume":"        74","citation":{"bibtex":"@article{Friedrich_Schindlmayr_Blügel_Kotani_2006, title={Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method}, volume={74}, DOI={<a href=\"https://doi.org/10.1103/physrevb.74.045104\">10.1103/physrevb.74.045104</a>}, number={4045104}, journal={Physical Review B}, author={Friedrich, Christoph and Schindlmayr, Arno and Blügel, Stefan and Kotani, Takao}, year={2006} }","short":"C. Friedrich, A. Schindlmayr, S. Blügel, T. Kotani, Physical Review B 74 (2006).","mla":"Friedrich, Christoph, et al. “Elimination of the Linearization Error in GW Calculations Based on the Linearized Augmented-Plane-Wave Method.” <i>Physical Review B</i>, vol. 74, no. 4, 045104, 2006, doi:<a href=\"https://doi.org/10.1103/physrevb.74.045104\">10.1103/physrevb.74.045104</a>.","apa":"Friedrich, C., Schindlmayr, A., Blügel, S., &#38; Kotani, T. (2006). Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method. <i>Physical Review B</i>, <i>74</i>(4), Article 045104. <a href=\"https://doi.org/10.1103/physrevb.74.045104\">https://doi.org/10.1103/physrevb.74.045104</a>","ama":"Friedrich C, Schindlmayr A, Blügel S, Kotani T. Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method. <i>Physical Review B</i>. 2006;74(4). doi:<a href=\"https://doi.org/10.1103/physrevb.74.045104\">10.1103/physrevb.74.045104</a>","chicago":"Friedrich, Christoph, Arno Schindlmayr, Stefan Blügel, and Takao Kotani. “Elimination of the Linearization Error in GW Calculations Based on the Linearized Augmented-Plane-Wave Method.” <i>Physical Review B</i> 74, no. 4 (2006). <a href=\"https://doi.org/10.1103/physrevb.74.045104\">https://doi.org/10.1103/physrevb.74.045104</a>.","ieee":"C. Friedrich, A. Schindlmayr, S. Blügel, and T. Kotani, “Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method,” <i>Physical Review B</i>, vol. 74, no. 4, Art. no. 045104, 2006, doi: <a href=\"https://doi.org/10.1103/physrevb.74.045104\">10.1103/physrevb.74.045104</a>."},"has_accepted_license":"1","publication_identifier":{"eissn":["1550-235X"],"issn":["1098-0121"]},"publication_status":"published","doi":"10.1103/physrevb.74.045104","volume":74,"author":[{"first_name":"Christoph","full_name":"Friedrich, Christoph","last_name":"Friedrich"},{"first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","id":"458","full_name":"Schindlmayr, Arno"},{"last_name":"Blügel","full_name":"Blügel, Stefan","first_name":"Stefan"},{"first_name":"Takao","last_name":"Kotani","full_name":"Kotani, Takao"}],"date_updated":"2022-11-11T06:51:40Z","oa":"1","file":[{"date_created":"2020-08-28T18:07:06Z","creator":"schindlm","date_updated":"2020-08-30T15:43:33Z","file_id":"18600","access_level":"open_access","file_name":"PhysRevB.74.045104.pdf","file_size":163641,"description":"© 2006 American Physical Society","title":"Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method","content_type":"application/pdf","relation":"main_file"}],"abstract":[{"text":"This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved by including local orbitals that are defined as second and higher energy derivatives of solutions to the radial scalar-relativistic Dirac equation and thus constitute a natural extension of the LAPW basis set. Within this approach linearization errors can be eliminated, and the basis set becomes complete. While the exchange contribution to the self-energy is little affected by the increased basis-set flexibility, the correlation contribution benefits from the better description of the unoccupied states, as do the quasiparticle energies. The resulting band gaps remain relatively unaffected, however; for Si we find an increase of 0.03 eV.","lang":"eng"}],"publication":"Physical Review B","language":[{"iso":"eng"}],"ddc":["530"],"external_id":{"arxiv":["cond-mat/0606605"],"isi":["000239426800021"]},"year":"2006","issue":"4","quality_controlled":"1","title":"Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method","date_created":"2020-08-28T18:05:34Z"},{"extern":"1","file_date_updated":"2022-01-06T06:53:43Z","user_id":"458","series_title":"Matter and Materials","_id":"18608","status":"public","editor":[{"full_name":"Blügel, Stefan","last_name":"Blügel","first_name":"Stefan"},{"full_name":"Brückel, Thomas","last_name":"Brückel","first_name":"Thomas"},{"first_name":"Claus Michael","last_name":"Schneider","full_name":"Schneider, Claus Michael"}],"type":"book_chapter","conference":{"end_date":"2005-02-25","location":"Jülich","name":"36th Spring School of the Institute of Solid State Research","start_date":"2005-02-14"},"main_file_link":[{"url":"http://hdl.handle.net/2128/560","open_access":"1"}],"volume":26,"author":[{"first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","id":"458","full_name":"Schindlmayr, Arno"}],"date_updated":"2022-01-06T06:53:43Z","oa":"1","page":"D1.1-D1.20","intvolume":"        26","citation":{"apa":"Schindlmayr, A. (2005). Magnetic excitations. In S. Blügel, T. Brückel, &#38; C. M. Schneider (Eds.), <i>Magnetism goes Nano</i> (Vol. 26, p. D1.1-D1.20). Jülich: Forschungszentrum Jülich.","mla":"Schindlmayr, Arno. “Magnetic Excitations.” <i>Magnetism Goes Nano</i>, edited by Stefan Blügel et al., vol. 26, Forschungszentrum Jülich, 2005, p. D1.1-D1.20.","bibtex":"@inbook{Schindlmayr_2005, place={Jülich}, series={Matter and Materials}, title={Magnetic excitations}, volume={26}, booktitle={Magnetism goes Nano}, publisher={Forschungszentrum Jülich}, author={Schindlmayr, Arno}, editor={Blügel, Stefan and Brückel, Thomas and Schneider, Claus MichaelEditors}, year={2005}, pages={D1.1-D1.20}, collection={Matter and Materials} }","short":"A. Schindlmayr, in: S. Blügel, T. Brückel, C.M. Schneider (Eds.), Magnetism Goes Nano, Forschungszentrum Jülich, Jülich, 2005, p. D1.1-D1.20.","chicago":"Schindlmayr, Arno. “Magnetic Excitations.” In <i>Magnetism Goes Nano</i>, edited by Stefan Blügel, Thomas Brückel, and Claus Michael Schneider, 26:D1.1-D1.20. Matter and Materials. Jülich: Forschungszentrum Jülich, 2005.","ieee":"A. Schindlmayr, “Magnetic excitations,” in <i>Magnetism goes Nano</i>, vol. 26, S. Blügel, T. Brückel, and C. M. Schneider, Eds. Jülich: Forschungszentrum Jülich, 2005, p. D1.1-D1.20.","ama":"Schindlmayr A. Magnetic excitations. In: Blügel S, Brückel T, Schneider CM, eds. <i>Magnetism Goes Nano</i>. Vol 26. Matter and Materials. Jülich: Forschungszentrum Jülich; 2005:D1.1-D1.20."},"place":"Jülich","publication_identifier":{"issn":["1433-5506"],"isbn":["3-89336-381-5"]},"has_accepted_license":"1","publication_status":"published","language":[{"iso":"eng"}],"ddc":["530"],"file":[{"date_created":"2020-08-28T18:50:28Z","creator":"schindlm","date_updated":"2022-01-06T06:53:43Z","access_level":"request","file_name":"D1-Schindlmayr.pdf","file_id":"18609","file_size":679972,"description":"© 2005 Forschungszentrum Jülich","title":"Magnetic excitations","content_type":"application/pdf","relation":"main_file"}],"publication":"Magnetism goes Nano","title":"Magnetic excitations","date_created":"2020-08-28T18:51:20Z","publisher":"Forschungszentrum Jülich","year":"2005"},{"article_type":"original","isi":"1","file_date_updated":"2020-08-30T16:14:00Z","extern":"1","_id":"18610","user_id":"458","status":"public","type":"journal_article","doi":"10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J","date_updated":"2022-11-11T06:52:48Z","volume":234,"author":[{"full_name":"Hedström, Magnus","last_name":"Hedström","first_name":"Magnus"},{"last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","id":"458","first_name":"Arno"},{"first_name":"Matthias","full_name":"Scheffler, Matthias","last_name":"Scheffler"}],"intvolume":"       234","page":"346-353","citation":{"chicago":"Hedström, Magnus, Arno Schindlmayr, and Matthias Scheffler. “Quasiparticle Calculations for Point Defects on Semiconductor Surfaces.” <i>Physica Status Solidi B</i> 234, no. 1 (2002): 346–53. <a href=\"https://doi.org/10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J\">https://doi.org/10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J</a>.","ieee":"M. Hedström, A. Schindlmayr, and M. Scheffler, “Quasiparticle calculations for point defects on semiconductor surfaces,” <i>Physica Status Solidi B</i>, vol. 234, no. 1, pp. 346–353, 2002, doi: <a href=\"https://doi.org/10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J\">10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J</a>.","ama":"Hedström M, Schindlmayr A, Scheffler M. Quasiparticle calculations for point defects on semiconductor surfaces. <i>Physica Status Solidi B</i>. 2002;234(1):346-353. doi:<a href=\"https://doi.org/10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J\">10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J</a>","bibtex":"@article{Hedström_Schindlmayr_Scheffler_2002, title={Quasiparticle calculations for point defects on semiconductor surfaces}, volume={234}, DOI={<a href=\"https://doi.org/10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J\">10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J</a>}, number={1}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Hedström, Magnus and Schindlmayr, Arno and Scheffler, Matthias}, year={2002}, pages={346–353} }","mla":"Hedström, Magnus, et al. “Quasiparticle Calculations for Point Defects on Semiconductor Surfaces.” <i>Physica Status Solidi B</i>, vol. 234, no. 1, Wiley-VCH, 2002, pp. 346–53, doi:<a href=\"https://doi.org/10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J\">10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J</a>.","short":"M. Hedström, A. Schindlmayr, M. Scheffler, Physica Status Solidi B 234 (2002) 346–353.","apa":"Hedström, M., Schindlmayr, A., &#38; Scheffler, M. (2002). Quasiparticle calculations for point defects on semiconductor surfaces. <i>Physica Status Solidi B</i>, <i>234</i>(1), 346–353. <a href=\"https://doi.org/10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J\">https://doi.org/10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J</a>"},"publication_identifier":{"issn":["0370-1972"],"eissn":["1521-3951"]},"has_accepted_license":"1","publication_status":"published","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000179600900038"],"arxiv":["cond-mat/0209672"]},"abstract":[{"text":"We discuss the implementation of quasiparticle calculations for point defects on semiconductor surfaces and, as a specific example, present an ab initio study of the electronic structure of the As vacancy in the +1 charge state on the GaAs(110) surface. The structural properties are calculated with the plane‐wave pseudopotential method, and the quasiparticle energies are obtained from Hedin's GW approximation. Our calculations show that the 1a″ vacancy state in the band gap is shifted from 0.06 to 0.65 eV above the valence‐band maximum after the self‐energy correction to the Kohn‐Sham eigenvalues. The GW result is in close agreement with a recent surface photovoltage imaging measurement.","lang":"eng"}],"file":[{"title":"Quasiparticle calculations for point defects on semiconductor surfaces","description":"© 2002 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","file_id":"18611","access_level":"closed","date_updated":"2020-08-30T16:14:00Z","date_created":"2020-08-28T21:19:13Z","relation":"main_file","file_size":299285,"file_name":"1521-3951(200211)234 1 346 AID-PSSB346 3.0.CO;2-J.pdf","creator":"schindlm","content_type":"application/pdf"}],"publication":"Physica Status Solidi B","title":"Quasiparticle calculations for point defects on semiconductor surfaces","publisher":"Wiley-VCH","date_created":"2020-08-28T21:20:32Z","year":"2002","quality_controlled":"1","issue":"1"},{"file":[{"description":"© 2001 American Physical Society","file_size":90160,"title":"Diagrammatic self-energy approximations and the total particle number","file_id":"18613","access_level":"open_access","file_name":"PhysRevB.64.235106.pdf","date_updated":"2020-08-30T16:15:45Z","date_created":"2020-08-28T21:29:32Z","creator":"schindlm","relation":"main_file","content_type":"application/pdf"}],"abstract":[{"text":"There is increasing interest in many-body perturbation theory as a practical tool for the calculation of ground-state properties. As a consequence, unambiguous sum rules such as the conservation of particle number under the influence of the Coulomb interaction have acquired an importance that did not exist for calculations of excited-state properties. In this paper we obtain a rigorous, simple relation whose fulfilment guarantees particle-number conservation in a given diagrammatic self-energy approximation. Hedin’s G0W0 approximation does not satisfy this relation and hence violates the particle-number sum rule. Very precise calculations for the homogeneous electron gas and a model inhomogeneous electron system allow the extent of the nonconservation to be estimated.","lang":"eng"}],"publication":"Physical Review B","language":[{"iso":"eng"}],"ddc":["530"],"external_id":{"isi":["000172867900050"],"arxiv":["cond-mat/0110435"]},"year":"2001","issue":"23","quality_controlled":"1","title":"Diagrammatic self-energy approximations and the total particle number","date_created":"2020-08-28T21:21:29Z","publisher":"American Physical Society","status":"public","type":"journal_article","file_date_updated":"2020-08-30T16:15:45Z","extern":"1","article_number":"235106","article_type":"original","isi":"1","user_id":"458","_id":"18612","intvolume":"        64","citation":{"short":"A. Schindlmayr, P. García-González, R.W. Godby, Physical Review B 64 (2001).","mla":"Schindlmayr, Arno, et al. “Diagrammatic Self-Energy Approximations and the Total Particle Number.” <i>Physical Review B</i>, vol. 64, no. 23, 235106, American Physical Society, 2001, doi:<a href=\"https://doi.org/10.1103/PhysRevB.64.235106\">10.1103/PhysRevB.64.235106</a>.","bibtex":"@article{Schindlmayr_García-González_Godby_2001, title={Diagrammatic self-energy approximations and the total particle number}, volume={64}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.64.235106\">10.1103/PhysRevB.64.235106</a>}, number={23235106}, journal={Physical Review B}, publisher={American Physical Society}, author={Schindlmayr, Arno and García-González, Pablo and Godby, Rex William}, year={2001} }","apa":"Schindlmayr, A., García-González, P., &#38; Godby, R. W. (2001). Diagrammatic self-energy approximations and the total particle number. <i>Physical Review B</i>, <i>64</i>(23), Article 235106. <a href=\"https://doi.org/10.1103/PhysRevB.64.235106\">https://doi.org/10.1103/PhysRevB.64.235106</a>","ama":"Schindlmayr A, García-González P, Godby RW. Diagrammatic self-energy approximations and the total particle number. <i>Physical Review B</i>. 2001;64(23). doi:<a href=\"https://doi.org/10.1103/PhysRevB.64.235106\">10.1103/PhysRevB.64.235106</a>","chicago":"Schindlmayr, Arno, Pablo García-González, and Rex William Godby. “Diagrammatic Self-Energy Approximations and the Total Particle Number.” <i>Physical Review B</i> 64, no. 23 (2001). <a href=\"https://doi.org/10.1103/PhysRevB.64.235106\">https://doi.org/10.1103/PhysRevB.64.235106</a>.","ieee":"A. Schindlmayr, P. García-González, and R. W. Godby, “Diagrammatic self-energy approximations and the total particle number,” <i>Physical Review B</i>, vol. 64, no. 23, Art. no. 235106, 2001, doi: <a href=\"https://doi.org/10.1103/PhysRevB.64.235106\">10.1103/PhysRevB.64.235106</a>."},"has_accepted_license":"1","publication_identifier":{"eissn":["1095-3795"],"issn":["0163-1829"]},"publication_status":"published","doi":"10.1103/PhysRevB.64.235106","volume":64,"author":[{"full_name":"Schindlmayr, Arno","id":"458","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno"},{"first_name":"Pablo","last_name":"García-González","full_name":"García-González, Pablo"},{"first_name":"Rex William","last_name":"Godby","full_name":"Godby, Rex William"}],"oa":"1","date_updated":"2022-11-11T06:54:19Z"},{"citation":{"apa":"Tatarczyk, K., Schindlmayr, A., &#38; Scheffler, M. (2001). Exchange-correlation kernels for excited states in solids. <i>Physical Review B</i>, <i>63</i>(23), Article 235106. <a href=\"https://doi.org/10.1103/PhysRevB.63.235106\">https://doi.org/10.1103/PhysRevB.63.235106</a>","mla":"Tatarczyk, Krzysztof, et al. “Exchange-Correlation Kernels for Excited States in Solids.” <i>Physical Review B</i>, vol. 63, no. 23, 235106, American Physical Society, 2001, doi:<a href=\"https://doi.org/10.1103/PhysRevB.63.235106\">10.1103/PhysRevB.63.235106</a>.","bibtex":"@article{Tatarczyk_Schindlmayr_Scheffler_2001, title={Exchange-correlation kernels for excited states in solids}, volume={63}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.63.235106\">10.1103/PhysRevB.63.235106</a>}, number={23235106}, journal={Physical Review B}, publisher={American Physical Society}, author={Tatarczyk, Krzysztof and Schindlmayr, Arno and Scheffler, Matthias}, year={2001} }","short":"K. Tatarczyk, A. Schindlmayr, M. Scheffler, Physical Review B 63 (2001).","ama":"Tatarczyk K, Schindlmayr A, Scheffler M. Exchange-correlation kernels for excited states in solids. <i>Physical Review B</i>. 2001;63(23). doi:<a href=\"https://doi.org/10.1103/PhysRevB.63.235106\">10.1103/PhysRevB.63.235106</a>","chicago":"Tatarczyk, Krzysztof, Arno Schindlmayr, and Matthias Scheffler. “Exchange-Correlation Kernels for Excited States in Solids.” <i>Physical Review B</i> 63, no. 23 (2001). <a href=\"https://doi.org/10.1103/PhysRevB.63.235106\">https://doi.org/10.1103/PhysRevB.63.235106</a>.","ieee":"K. Tatarczyk, A. Schindlmayr, and M. Scheffler, “Exchange-correlation kernels for excited states in solids,” <i>Physical Review B</i>, vol. 63, no. 23, Art. no. 235106, 2001, doi: <a href=\"https://doi.org/10.1103/PhysRevB.63.235106\">10.1103/PhysRevB.63.235106</a>."},"intvolume":"        63","publication_status":"published","has_accepted_license":"1","publication_identifier":{"issn":["0163-1829"],"eissn":["1095-3795"]},"doi":"10.1103/PhysRevB.63.235106","oa":"1","date_updated":"2022-11-11T06:55:14Z","author":[{"last_name":"Tatarczyk","full_name":"Tatarczyk, Krzysztof","first_name":"Krzysztof"},{"first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno","id":"458"},{"first_name":"Matthias","full_name":"Scheffler, Matthias","last_name":"Scheffler"}],"volume":63,"status":"public","type":"journal_article","article_type":"original","isi":"1","article_number":"235106","extern":"1","file_date_updated":"2020-08-30T16:14:58Z","_id":"18615","user_id":"458","year":"2001","quality_controlled":"1","issue":"23","title":"Exchange-correlation kernels for excited states in solids","publisher":"American Physical Society","date_created":"2020-08-28T21:35:45Z","abstract":[{"text":"The performance of several common approximations for the exchange-correlation kernel within time-dependent density-functional theory is tested for elementary excitations in the homogeneous electron gas. Although the adiabatic local-density approximation gives a reasonably good account of the plasmon dispersion, systematic errors are pointed out and traced to the neglect of the wave-vector dependence. Kernels optimized for atoms are found to perform poorly in extended systems due to an incorrect behavior in the long-wavelength limit, leading to quantitative deviations that significantly exceed the experimental error bars for the plasmon dispersion in the alkali metals.","lang":"eng"}],"file":[{"content_type":"application/pdf","creator":"schindlm","file_size":257467,"file_name":"PhysRevB.63.235106.pdf","relation":"main_file","date_updated":"2020-08-30T16:14:58Z","date_created":"2020-08-28T21:37:22Z","description":"© 2001 American Physical Society","title":"Exchange-correlation kernels for excited states in solids","access_level":"open_access","file_id":"18616"}],"publication":"Physical Review B","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"arxiv":["cond-mat/0103357"],"isi":["000169459300035"]}},{"date_updated":"2022-11-11T07:03:12Z","author":[{"first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","id":"458","full_name":"Schindlmayr, Arno"}],"volume":2,"publication_status":"published","publication_identifier":{"isbn":["81-7895-024-3"]},"place":"Trivandrum","citation":{"ama":"Schindlmayr A. Self-consistency and vertex corrections beyond the GW approximation. In: Pandalai SG, ed. <i>Recent Research Developments in Physics</i>. Vol 2. Transworld Research Network; 2001:277-288.","ieee":"A. Schindlmayr, “Self-consistency and vertex corrections beyond the GW approximation,” in <i>Recent Research Developments in Physics</i>, vol. 2, S. G. Pandalai, Ed. Trivandrum: Transworld Research Network, 2001, pp. 277–288.","chicago":"Schindlmayr, Arno. “Self-Consistency and Vertex Corrections beyond the GW Approximation.” In <i>Recent Research Developments in Physics</i>, edited by S. G. Pandalai, 2:277–88. Trivandrum: Transworld Research Network, 2001.","apa":"Schindlmayr, A. (2001). Self-consistency and vertex corrections beyond the GW approximation. In S. G. Pandalai (Ed.), <i>Recent Research Developments in Physics</i> (Vol. 2, pp. 277–288). Transworld Research Network.","bibtex":"@inbook{Schindlmayr_2001, place={Trivandrum}, title={Self-consistency and vertex corrections beyond the GW approximation}, volume={2}, booktitle={Recent Research Developments in Physics}, publisher={Transworld Research Network}, author={Schindlmayr, Arno}, editor={Pandalai, S. G.}, year={2001}, pages={277–288} }","mla":"Schindlmayr, Arno. “Self-Consistency and Vertex Corrections beyond the GW Approximation.” <i>Recent Research Developments in Physics</i>, edited by S. G. Pandalai, vol. 2, Transworld Research Network, 2001, pp. 277–88.","short":"A. Schindlmayr, in: S.G. Pandalai (Ed.), Recent Research Developments in Physics, Transworld Research Network, Trivandrum, 2001, pp. 277–288."},"page":"277-288","intvolume":"         2","_id":"18614","user_id":"458","extern":"1","type":"book_chapter","editor":[{"first_name":"S. G.","full_name":"Pandalai, S. G.","last_name":"Pandalai"}],"status":"public","publisher":"Transworld Research Network","date_created":"2020-08-28T21:34:11Z","title":"Self-consistency and vertex corrections beyond the GW approximation","quality_controlled":"1","year":"2001","external_id":{"arxiv":["cond-mat/0206510"]},"language":[{"iso":"eng"}],"publication":"Recent Research Developments in Physics"}]