Quasiparticle self-consistent GW method: A basis for the independent-particle approximation

Takao Kotani, Mark van Schilfgaarde, and Sergey V. Faleev
Phys. Rev. B 76, 165106 – Published 3 October 2007

Abstract

We have developed a type of self-consistent scheme within the GW approximation, which we call quasiparticle self-consistent GW (QSGW). We have shown that QSGW describes energy bands for a wide range of materials rather well, including many where the local-density approximation fails. QSGW contains physical effects found in other theories such as LDA+U, self-interaction correction, and GW in a satisfactory manner without many of their drawbacks (partitioning of itinerant and localized electrons, adjustable parameters, ambiguities in double counting, etc.). We present some theoretical discussion concerning the formulation of QSGW, including a prescription for calculating the total energy. We also address several key methodological points needed for implementation. We then show convergence checks and some representative results in a variety of materials.

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  • Received 13 February 2007

DOI:https://doi.org/10.1103/PhysRevB.76.165106

©2007 American Physical Society

Authors & Affiliations

Takao Kotani and Mark van Schilfgaarde

  • School of Materials, Arizona State University, Tempe, Arizona 85284, USA

Sergey V. Faleev

  • Sandia National Laboratories, Livermore, California 94551, USA

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Issue

Vol. 76, Iss. 16 — 15 October 2007

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