对“固体的有效带隙预测”的评论[Phys. Rev. Lett. 105、196403（2010）]
Comments on "Efficient Band Gap Prediction for Solids" [Phys. Rev. Lett. 105, 196403 (2010)]
摘要：
对几个先前的局域密度近似（LDA）结果的忽略似乎已经导致密度泛函理论（DFT）的实际能力的不完整的图片，重点是LDA，以描述和预测半导体的带隙[Phys.Rev.Lett. 105，196403（2010）]。LDA被描述为无法描述半导体的带隙。从文献的内容来看，这种描述是误导性的。这些评论的目的是注意到这些以前的结果中的一些，并提供了一个评估LDA的能力，这是完全不同的失败来描述或预测几个半导体的带隙。当所需的DFT（或LDA）方程组像Bagayoko、Zhao和Williams（BZW）方法那样自洽求解时，这种真正的能力是显而易见的
英文摘要：
An oversight of several previous local density approximation (LDA) results appears to have led to an incomplete picture of the actual capability of density functional theory (DFT), with emphasis on LDA, to describe and to predict the band gaps of semiconductors [Phys. Rev. Lett. 105, 196403 (2010)]. LDA is portrayed as failing to describe the band gap of semiconductors. In light of the content of the literature, this characterization is misleading. These comments are intended to note some of these previous results and to provide an assessment of LDA capability that is drastically different from that of failure to describe or to predict the band gaps of several semiconductors. This true capability is apparent when the required system of equations of DFT (or LDA) is solved self-consistently as done in the Bagayoko, Zhao, and Williams (BZW) method
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