Quasiparticle Self-Consistent GW Theory

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M. van Schilfgaarde,¹ Takao Kotani,¹ and S. Faleev²
¹Arizona State University, Tempe, Arizona, 85287, USA
²Sandia National Laboratories, Livermore, California 94551, USA

Received 23 February 2006; published 6 June 2006

Inpast decades the scientific community has been looking for areliable first-principles method to predict the electronic structure of solidswith high accuracy. Here we present an approach which wecall the quasiparticle self-consistent GW approximation. It is based ona kind of self-consistent perturbation theory, where the self-consistency isconstructed to minimize the perturbation. We apply it to selectionsfrom different classes of materials, including alkali metals, semiconductors, wideband gap insulators, transition metals, transition metal oxides, magnetic insulators,and rare earth compounds. Apart from some mild exceptions, theproperties 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 interms of approximations made.

URL:	http://link.aps.org/doi/10.1103/PhysRevLett.96.226402
DOI:	10.1103/PhysRevLett.96.226402
PACS:	71.15.-m; 71.10.-w; 71.20.-b 71.15.-m Methods of electronic structure calculations (condensed matter) 71.10.-w Theories and models of many electron systems in condensed matter 71.20.-b Electronic structure of crystalline solids YEAR: 2006
KEYWORDS:	SCF calculations, Green's function methods, ab initio calculations, quasiparticles, electronic structure, alkali metals, semiconductors, insulators, transition metals, transition metal compounds, rare earth compounds, perturbation theory

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