2006/11/30 by Takao Kotani, Mark van Schilfgaarde, Sergey V. Faleev · 2 citations
Physics and Astronomy · #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.76.165106
published as Phys. Rev. B 76, 165106 (2007) (24 pages) · v2:the same as previous version --but better tex file; v3:add appendix and modify introduction,mainly; v4 mainly, theoretical section (IB IC) are renewed
arxiv created 2007/07/02 · arxiv updated 2009/12/01
We have developed a new type of self-consistent scheme within the GW approximation, which we call quasiparticle self-consistent GW (QSGW). We have shown that QSGW rather well describes energy bands for a wide-range of materials, including many where the local-density approximation fails. QSGW 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 QSGW, 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.