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

C. Friedrich, A. Schindlmayr, S. Blügel, T. Kotani, Physical Review B 74 (2006).

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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.
Publishing Year
Journal Title
Physical Review B
Volume
74
Issue
4
Article Number
045104
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Friedrich C, Schindlmayr A, Blügel S, Kotani T. Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method. Physical Review B. 2006;74(4). doi:10.1103/physrevb.74.045104
Friedrich, C., Schindlmayr, A., Blügel, S., & Kotani, T. (2006). Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method. Physical Review B, 74(4). https://doi.org/10.1103/physrevb.74.045104
@article{Friedrich_Schindlmayr_Blügel_Kotani_2006, title={Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method}, volume={74}, DOI={10.1103/physrevb.74.045104}, number={4045104}, journal={Physical Review B}, author={Friedrich, Christoph and Schindlmayr, Arno and Blügel, Stefan and Kotani, Takao}, year={2006} }
Friedrich, Christoph, Arno Schindlmayr, Stefan Blügel, and Takao Kotani. “Elimination of the Linearization Error in GW Calculations Based on the Linearized Augmented-Plane-Wave Method.” Physical Review B 74, no. 4 (2006). https://doi.org/10.1103/physrevb.74.045104.
C. Friedrich, A. Schindlmayr, S. Blügel, and T. Kotani, “Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method,” Physical Review B, vol. 74, no. 4, 2006.
Friedrich, Christoph, et al. “Elimination of the Linearization Error in GW Calculations Based on the Linearized Augmented-Plane-Wave Method.” Physical Review B, vol. 74, no. 4, 045104, 2006, doi:10.1103/physrevb.74.045104.
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Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method
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© 2006 American Physical Society
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