Journal Article

PreJuSER-52067

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method

Friedrich, C.FZJ* ; Schindlmayr, A.FZJ* ; Blügel, S.FZJ* ; Kotani, T.

2006
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/1443  doi:10.1103/PhysRevB.74.045104

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.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Theorie I (IFF-TH-I)
2. Center of Nanoelectronic Systems for Information Technology (CNI)
3. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2006
Notes: This version is available at the following Publisher URL: http://prb.aps.org

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