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

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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

Received 13 February 2007; revised 27 June 2007; published 3 October 2007

Wehave developed a type of self-consistent scheme within the GWapproximation, which we call quasiparticle self-consistent GW (QSGW). We haveshown that QSGW describes energy bands for a wide rangeof materials rather well, including many where the local-density approximationfails. QSGW contains physical effects found in other theories suchas LDA+U, self-interaction correction, and GW in a satisfactory mannerwithout many of their drawbacks (partitioning of itinerant and localizedelectrons, adjustable parameters, ambiguities in double counting, etc.). We presentsome theoretical discussion concerning the formulation of QSGW, including aprescription for calculating the total energy. We also address severalkey methodological points needed for implementation. We then show convergencechecks and some representative results in a variety of materials.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.76.165106
DOI:	10.1103/PhysRevB.76.165106
PACS:	71.70.Ej; 31.15.Ar; 31.15.Lc 71.70.Ej Spin–orbit coupling, Zeeman and Stark splitting, Jahn–Teller effect (condensed matter) 31.15.Ar Ab initio calculations (atoms and molecules) 31.15.Lc Quasiparticle methods (atoms and molecules) YEAR: 2007
KEYWORDS:	density functional theory, localised states, quasiparticles, SCF calculations, total energy

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