Quasiparticle self-consistent GW theory.

By T. Kotani, M. Schilfgaarde, S. Faleev. Physical Review Letters, 2005

690 citations recorded by the source corpus.

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 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.

Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics

View Paper: https://www.semanticscholar.org/paper/771ca2041fa21587de24ecd987164a6758c3de56

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In Atomic and Molecular Physics, and Optics

In Condensed Matter Physics

Citations in the corpus

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures (2011, background): “…except for the largest systems considered, the summations require less time than the matrix elements, and N v and N c remain small compared to the values required in the GW step, for example where states with energy up to the dielectric cutoff were required Usually the energy window used in…”