Physics – Condensed Matter – Materials Science
Scientific paper
2006-06-23
Phys. Rev. B 74, 045104 (2006).
Physics
Condensed Matter
Materials Science
8 pages including 4 figures, RevTeX
Scientific paper
10.1103/PhysRevB.74.045104
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.
Blügel Stefan
Friedrich Christoph
Kotani Takao
Schindlmayr Arno
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