<\/p>\n\n\n\n
We benchmark many-body perturbation theory against density functional theory (DFT) for the band gaps of solids. We systematically compare four GW variants\u2014G0W0 using the Godby-Needs plasmon-pole approximation (G0W0-PPA), full-frequency quasiparticle G0W0 (QPG0W0), full-frequency quasiparticle self-consistent GW (QSGW), and QSGW augmented with vertex corrections in W (QSGW\u0302documentclass[12pt]{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$$Ghat{W}$$end{document})\u2014against the currently best-performing and popular density functionals mBJ and HSE06. Our results show that G0W0-PPA calculations offer only a marginal accuracy gain over the best DFT methods, however, at a higher cost. Replacing the PPA with a full-frequency integration of the dielectric screening improves the predictions dramatically, almost matching the accuracy of the QSGW\u0302documentclass[12pt]{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$$Ghat{W}$$end{document}. The QSGW removes starting-point bias, but systematically overestimates experimental gaps by about 15%. Adding vertex corrections to the screened Coulomb interaction, i.e., performing a QSGW\u0302documentclass[12pt]{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$$Ghat{W}$$end{document} calculation, eliminates the overestimation, producing band gaps that are so accurate that they even reliably flag questionable experimental measurements.<\/p>\n","protected":false},"excerpt":{"rendered":"
We benchmark many-body perturbation theory against density functional theory (DFT) for the band gaps of solids. We systematically compare four GW variants\u2014G0W0 using the Godby-Needs plasmon-pole approximation (G0W0-PPA), full-frequency quasiparticle G0W0 (QPG0W0), full-frequency quasiparticle self-consistent GW (QSGW), and QSGW augmented with vertex corrections in W (QSGW\u0302documentclass[12pt]{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$$Ghat{W}$$end{document})\u2014against […]<\/p>\n","protected":false},"featured_media":0,"template":"","meta":{"msr-url-field":"","msr-podcast-episode":"","msrModifiedDate":"","msrModifiedDateEnabled":false,"ep_exclude_from_search":false,"_classifai_error":"","msr-author-ordering":[{"type":"text","value":"Max Großmann","user_id":0},{"type":"text","value":"Marc Thieme","user_id":0},{"type":"text","value":"M. 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