Quasiparticle band structure based on a generalized Kohn-Sham scheme

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dc.creatorFuchs, F.
dc.creatorFurthmüller, J.
dc.creatorBechstedt, F.
dc.creatorShishkin, M.
dc.creatorKresse, G.
dc.date2006-04-19
dc.date2008-05-06
dc.date.accessioned2026-07-07T09:37:07Z
dc.date.available2026-07-07T09:37:07Z
dc.descriptionWe present a comparative full-potential study of generalized Kohn-Sham schemes (gKS) with explicit focus on their suitability as starting point for the solution of the quasiparticle equation. We compare $G_0W_0$ quasiparticle band structures calculated upon LDA, sX, HSE03, PBE0, and HF functionals for exchange and correlation (XC) for Si, InN and ZnO. Furthermore, the HSE03 functional is studied and compared to the GGA for 15 non-metallic materials for its use as a starting point in the calculation of quasiparticle excitation energies. For this case, also the effects of selfconsistency in the $GW$ self-energy are analysed. It is shown that the use of a gKS scheme as a starting point for a perturbative QP correction can improve upon the deficiencies found for LDA or GGA staring points for compounds with shallow $d$ bands. For these solids, the order of the valence and conduction bands is often inverted using local or semi-local approximations for XC, which makes perturbative $G_0W_0$ calculations unreliable. The use of a gKS starting point allows for the calculation of fairly accurate band gaps even in these difficult cases, and generally single-shot $G_0W_0$ calculations following calculations using the HSE03 functional are very close to experiment.
dc.identifierhttps://arxiv.org/abs/cond-mat/0604447
dc.identifierhttp://arxiv.org/abs/cond-mat/0604447
dc.identifierPhys. Rev. B 76, 115109 (2007)
dc.identifierdoi:10.1103/PhysRevB.76.115109
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/160348
dc.subjectMaterials Science
dc.titleQuasiparticle band structure based on a generalized Kohn-Sham scheme
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