{"doi":"10.1103/physrevb.74.045104","language":[{"iso":"eng"}],"article_number":"045104","intvolume":"        74","article_type":"original","date_updated":"2022-11-11T06:51:40Z","publication_status":"published","publication_identifier":{"eissn":["1550-235X"],"issn":["1098-0121"]},"author":[{"last_name":"Friedrich","first_name":"Christoph","full_name":"Friedrich, Christoph"},{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno"},{"full_name":"Blügel, Stefan","first_name":"Stefan","last_name":"Blügel"},{"last_name":"Kotani","first_name":"Takao","full_name":"Kotani, Takao"}],"title":"Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method","year":"2006","type":"journal_article","date_created":"2020-08-28T18:05:34Z","file":[{"creator":"schindlm","date_created":"2020-08-28T18:07:06Z","description":"© 2006 American Physical Society","file_name":"PhysRevB.74.045104.pdf","access_level":"open_access","file_size":163641,"relation":"main_file","date_updated":"2020-08-30T15:43:33Z","file_id":"18600","content_type":"application/pdf","title":"Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method"}],"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"}],"extern":"1","publication":"Physical Review B","issue":"4","volume":74,"ddc":["530"],"user_id":"458","_id":"18599","has_accepted_license":"1","status":"public","oa":"1","external_id":{"isi":["000239426800021"],"arxiv":["cond-mat/0606605"]},"quality_controlled":"1","citation":{"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>","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>.","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>.","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>.","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>","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} }"},"isi":"1","file_date_updated":"2020-08-30T15:43:33Z"}