%0 Journal Article
%A Friedrich, C.
%A Schindlmayr, A.
%A Blügel, S.
%A Kotani, T.
%T Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method
%J Physical review / B
%V 74
%N 4
%@ 1098-0121
%C College Park, Md.
%I APS
%M PreJuSER-52067
%P 045104
%D 2006
%Z Record converted from VDB: 12.11.2012
%X 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.
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000239426800021
%R 10.1103/PhysRevB.74.045104
%U https://juser.fz-juelich.de/record/52067