中文

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

材料科学 2007-10-05 v4

摘要

We have developed a new type of self-consistent scheme within the GWGW approximation, which we call quasiparticle self-consistent GWGW (QSGWGW). We have shown that QSGWGW rather well describes energy bands for a wide-range of materials, including many where the local-density approximation fails. QSGWGW contains physical effects found in other theories such as LDA+U+U, SIC and GWGW 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 QSGWGW, 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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引用

@article{arxiv.cond-mat/0611002,
  title  = {Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation},
  author = {Takao Kotani and Mark van Schilfgaarde and Sergey V. Faleev},
  journal= {arXiv preprint arXiv:cond-mat/0611002},
  year   = {2007}
}

备注

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