Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
摘要
We have developed a new type of self-consistent scheme within the approximation, which we call quasiparticle self-consistent (QS). We have shown that QS rather well describes energy bands for a wide-range of materials, including many where the local-density approximation fails. QS contains physical effects found in other theories such as LDA, SIC and 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, 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.
关键词
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