{"_id":"18558","user_id":"16199","issue":"12","type":"journal_article","isi":"1","ddc":["530"],"department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"}],"language":[{"iso":"eng"}],"quality_controlled":"1","date_updated":"2023-04-20T14:57:10Z","title":"Efficient implementation of the GW approximation within the all-electron FLAPW method","abstract":[{"lang":"eng","text":"We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of response matrices and related quantities. This basis is derived from the FLAPW basis and is exact for wave-function products. The correlation part of the self-energy is calculated on the imaginary-frequency axis with a subsequent analytic continuation to the real axis. As an alternative we can perform the frequency convolution of the Green function G and the dynamically screened Coulomb interaction W explicitly by a contour integration. The singularity of the bare and screened interaction potentials gives rise to a numerically important self-energy contribution, which we treat analytically to achieve good convergence with respect to the k-point sampling. As numerical realizations of the GW approximation typically suffer from the high computational expense required for the evaluation of the nonlocal and frequency-dependent self-energy, we demonstrate how the algorithm can be made very efficient by exploiting spatial and time-reversal symmetry as well as by applying an optimization of the mixed product basis that retains only the numerically important contributions of the electron-electron interaction. This optimization step reduces the basis size without compromising the accuracy and accelerates the code considerably. Furthermore, we demonstrate that one can employ an extrapolar approximation for high-lying states to reduce the number of empty states that must be taken into account explicitly in the construction of the polarization function and the self-energy. We show convergence tests, CPU timings, and results for prototype semiconductors and insulators as well as ferromagnetic nickel."}],"publisher":"American Physical Society","doi":"10.1103/PhysRevB.81.125102","volume":81,"status":"public","year":"2010","file_date_updated":"2020-08-30T15:06:54Z","has_accepted_license":"1","date_created":"2020-08-28T11:26:20Z","intvolume":"        81","related_material":{"record":[{"id":"22761","relation":"other","status":"public"}]},"publication_identifier":{"issn":["1098-0121"],"eissn":["1550-235X"]},"publication_status":"published","external_id":{"arxiv":["1003.0316"],"isi":["000276248900039"]},"author":[{"first_name":"Christoph","full_name":"Friedrich, Christoph","last_name":"Friedrich"},{"full_name":"Blügel, Stefan","last_name":"Blügel","first_name":"Stefan"},{"first_name":"Arno","id":"458","orcid":"0000-0002-4855-071X","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr"}],"publication":"Physical Review B","oa":"1","article_number":"125102","article_type":"original","file":[{"file_id":"18559","relation":"main_file","content_type":"application/pdf","file_name":"PhysRevB.81.125102.pdf","file_size":330212,"date_updated":"2020-08-30T15:06:54Z","creator":"schindlm","title":"Efficient implementation of the GW approximation within the all-electron FLAPW method","access_level":"open_access","description":"© 2010 American Physical Society","date_created":"2020-08-28T11:29:11Z"}],"citation":{"chicago":"Friedrich, Christoph, Stefan Blügel, and Arno Schindlmayr. “Efficient Implementation of the GW Approximation within the All-Electron FLAPW Method.” <i>Physical Review B</i> 81, no. 12 (2010). <a href=\"https://doi.org/10.1103/PhysRevB.81.125102\">https://doi.org/10.1103/PhysRevB.81.125102</a>.","short":"C. Friedrich, S. Blügel, A. Schindlmayr, Physical Review B 81 (2010).","ieee":"C. Friedrich, S. Blügel, and A. Schindlmayr, “Efficient implementation of the GW approximation within the all-electron FLAPW method,” <i>Physical Review B</i>, vol. 81, no. 12, Art. no. 125102, 2010, doi: <a href=\"https://doi.org/10.1103/PhysRevB.81.125102\">10.1103/PhysRevB.81.125102</a>.","bibtex":"@article{Friedrich_Blügel_Schindlmayr_2010, title={Efficient implementation of the GW approximation within the all-electron FLAPW method}, volume={81}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.81.125102\">10.1103/PhysRevB.81.125102</a>}, number={12125102}, journal={Physical Review B}, publisher={American Physical Society}, author={Friedrich, Christoph and Blügel, Stefan and Schindlmayr, Arno}, year={2010} }","mla":"Friedrich, Christoph, et al. “Efficient Implementation of the GW Approximation within the All-Electron FLAPW Method.” <i>Physical Review B</i>, vol. 81, no. 12, 125102, American Physical Society, 2010, doi:<a href=\"https://doi.org/10.1103/PhysRevB.81.125102\">10.1103/PhysRevB.81.125102</a>.","ama":"Friedrich C, Blügel S, Schindlmayr A. Efficient implementation of the GW approximation within the all-electron FLAPW method. <i>Physical Review B</i>. 2010;81(12). doi:<a href=\"https://doi.org/10.1103/PhysRevB.81.125102\">10.1103/PhysRevB.81.125102</a>","apa":"Friedrich, C., Blügel, S., &#38; Schindlmayr, A. (2010). Efficient implementation of the GW approximation within the all-electron FLAPW method. <i>Physical Review B</i>, <i>81</i>(12), Article 125102. <a href=\"https://doi.org/10.1103/PhysRevB.81.125102\">https://doi.org/10.1103/PhysRevB.81.125102</a>"}}