Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method

Christoph Friedrich, Arno Schindlmayr, Stefan Blügel, and Takao Kotani
Phys. Rev. B 74, 045104 – Published 7 July 2006

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 0.03eV.

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  • Received 7 February 2006

DOI:https://doi.org/10.1103/PhysRevB.74.045104

©2006 American Physical Society

Authors & Affiliations

Christoph Friedrich*, Arno Schindlmayr, and Stefan Blügel

  • Institut für Festkörperforschung, Forschungszentrum Jülich, 52425 Jülich, Germany

Takao Kotani

  • Department of Chemical and Materials Engineering, Arizona State University, Tempe, Arizona 85287-6006, USA

  • *Electronic address: c.friedrich@fz-juelich.de

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Issue

Vol. 74, Iss. 4 — 15 July 2006

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