Quasiparticle Self-Consistent GW Theory

M. van Schilfgaarde, Takao Kotani, and S. Faleev
Phys. Rev. Lett. 96, 226402 – Published 6 June 2006

Abstract

In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent GW approximation. It is based on a kind of self-consistent perturbation theory, where the self-consistency is constructed to minimize the perturbation. We apply it to selections from different classes of materials, including alkali metals, semiconductors, wide band gap insulators, transition metals, transition metal oxides, magnetic insulators, and rare earth compounds. Apart from some mild exceptions, the properties are very well described, particularly in weakly correlated cases. Self-consistency dramatically improves agreement with experiment, and is sometimes essential. Discrepancies with experiment are systematic, and can be explained in terms of approximations made.

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  • Received 23 February 2006

DOI:https://doi.org/10.1103/PhysRevLett.96.226402

©2006 American Physical Society

Authors & Affiliations

M. van Schilfgaarde1, Takao Kotani1, and S. Faleev2

  • 1Arizona State University, Tempe, Arizona, 85287, USA
  • 2Sandia National Laboratories, Livermore, California 94551, USA

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Issue

Vol. 96, Iss. 22 — 9 June 2006

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