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Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation

Takao Kotani·Mark van Schilfgaarde·Sergey V. Faleev
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Abstract

We have developed a new type of self-consistent scheme within the $GW$ approximation, which we call quasiparticle self-consistent $GW$ (QS$GW$). We have shown that QS$GW$ rather well describes energy bands for a wide-range of materials, including many where the local-density approximation fails. QS$GW$ contains physical effects found in other theories such as LDA$+U$, SIC 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 QS$GW$, including a prescriptino 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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Takao Kotani, Mark van Schilfgaarde, Sergey V. Faleev. 2007-07-02. Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation. https://doi.org/10.1103/physrevb.76.165106

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