TY  - JOUR
AU  - Friedrich, C.
AU  - Schindlmayr, A.
AU  - Blügel, S.
AU  - Kotani, T.
TI  - Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method
JO  - Physical review / B
VL  - 74
IS  - 4
SN  - 1098-0121
CY  - College Park, Md.
PB  - APS
M1  - PreJuSER-52067
SP  - 045104
PY  - 2006
N1  - Record converted from VDB: 12.11.2012
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000239426800021
DO  - DOI:10.1103/PhysRevB.74.045104
UR  - https://juser.fz-juelich.de/record/52067
ER  -