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

Christoph Friedrich·Arno Schindlmayr·Stefan Blügel·Takao Kotani
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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.

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Christoph Friedrich, Arno Schindlmayr, Stefan Blügel, Takao Kotani. 2006-06-23. Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method. https://doi.org/10.1103/physrevb.74.045104

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