Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method

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dc.creatorFriedrich, Christoph
dc.creatorSchindlmayr, Arno
dc.creatorBlügel, Stefan
dc.creatorKotani, Takao
dc.date2006-06-23
dc.date.accessioned2026-07-07T07:12:49Z
dc.date.available2026-07-07T07:12:49Z
dc.descriptionThis 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.
dc.description8 pages including 4 figures, RevTeX
dc.identifierhttps://arxiv.org/abs/cond-mat/0606605
dc.identifierhttp://arxiv.org/abs/cond-mat/0606605
dc.identifierPhys. Rev. B 74, 045104 (2006).
dc.identifierdoi:10.1103/PhysRevB.74.045104
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/112213
dc.subjectMaterials Science
dc.titleElimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method
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