Understanding band gaps of solids in generalized Kohn-Sham theory.

@article{Perdew2017UnderstandingBG,
  title={Understanding band gaps of solids in generalized Kohn-Sham theory.},
  author={John P Perdew and Weitao Yang and Kieron Burke and Zenghui Yang and Eberhard K. U. Gross and Matthias Scheffler and Gustavo E. Scuseria and Thomas M Henderson and Igor Ying Zhang and Adrienn Ruzsinszky and Haowei Peng and Jianwei Sun and Egor V. Trushin and Andreas G{\"o}rling},
  journal={Proceedings of the National Academy of Sciences of the United States of America},
  year={2017},
  volume={114 11},
  pages={
          2801-2806
        }
}
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn-Sham (KS) potential substantially underestimates the fundamental gap, a major limitation of KS density-functional theory. Here, we give a simple proof of a theorem: In generalized KS theory (GKS), the band gap of an extended system equals the fundamental gap for the approximate… CONTINUE READING
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