准粒子
趋同(经济学)
算法
能量(信号处理)
物理
航程(航空)
类型(生物学)
数学
统计物理学
量子力学
材料科学
生态学
复合材料
生物
超导电性
经济增长
经济
作者
Takao Kotani,Mark van Schilfgaarde,Sergey V. Faleev
出处
期刊:Physical Review B
[American Physical Society]
日期:2007-10-03
卷期号:76 (16)
被引量:434
标识
DOI:10.1103/physrevb.76.165106
摘要
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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