TRENDS IN SELF-ENERGY OPERATORS AND THEIR CORRESPONDING EXCHANGE-CORRELATION POTENTIALS
TRENDS IN SELF-ENERGY OPERATORS AND THEIR CORRESPONDING EXCHANGE-CORRELATION POTENTIALS
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DOI：
10.1103/physrevb.36.6497
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发表时间：
1987-10-15
影响因子：
3.7
通讯作者：
SHAM, LJ
中科院分区：
文献类型：
--
作者：
GODBY, RW;SCHLUTER, M;SHAM, LJ
我们研究了Si、金刚石、GaAs和AlAs的自能算符及其相应的交换关联势Vxc和不连续性Δ的变化趋势。从自能计算的潜力，从而避免使用局域密度近似（LDA）。在每种情况下，约80%的LDA带隙误差也存在于从V xc导出的真密度泛函理论本征值差中，因此由Δ引起。在Hedin-Lundqvist GW近似中计算的自能本身精确地再现了实验准粒子能量，并且也被证明在真实的空间中由简单的函数形式很好地建模。
We examine the trends in the self-energy operators of Si, diamond, GaAs, and AlAs, and in their corresponding exchange-correlation potentials V xc and their discontinuities Δ. The potentials are calculated from the self-energies, thus avoiding use of a local-density approximation (LDA). In each case about 80% of the LDA band-gap error is also present for the true density-functional theory eigenvalue difference derived from V xc and so is caused by Δ. The self-energies themselves, calculated in the Hedin-Lundqvist GW approximation, reproduce the experimental quasiparticle energies accurately, and are also shown to be well modeled by a simple functional form in real space.