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

By T. Kotani, M. Schilfgaarde, S. Faleev. 2006

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We have developed a type of self-consistent scheme within the $GW$ approximation, which we call quasiparticle self-consistent $GW$ (QS$GW$). We have shown that QS$GW$ describes energy bands for a wide range of materials rather well, including many where the local-density approximation fails. QS$GW$ contains physical effects found in other theories such as $\mathrm{LDA}+U$, self-interaction correction, 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 prescription 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.

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

View Paper: https://www.semanticscholar.org/paper/2a8cc098984c3c19328126989eb511cb5a2eaa44