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