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Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method | | Christoph Friedrich
; Arno Schindlmayr
; Stefan Blügel
; Takao Kotani
; | | Date: |
23 Jun 2006 | | Journal: | Phys. Rev. B 74, 045104 (2006). | | Subject: | Materials Science | | Abstract: | 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. | | Source: | arXiv, cond-mat/0606605 | | Services: | Forum | Review | PDF | Favorites | |
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