Large-Scale Benchmark of Exchange–Correlation Functionals for the Determination of Electronic Band Gaps of Solids

  title={Large-Scale Benchmark of Exchange–Correlation Functionals for the Determination of Electronic Band Gaps of Solids},
  author={Pedro Borlido and Thorsten Aull and Ahmad W. Huran and Fabien Tran and Miguel A. L. Marques and Silvana Botti},
  journal={Journal of Chemical Theory and Computation},
  pages={5069 - 5079}
We compile a large data set designed for the efficient benchmarking of exchange–correlation functionals for the calculation of electronic band gaps. The data set comprises information on the experimental structure and band gap of 472 nonmagnetic materials and includes a diverse group of covalent-, ionic-, and van der Waals-bonded solids. We used it to benchmark 12 functionals, ranging from standard local and semilocal functionals, passing through meta-generalized-gradient approximations, and… 

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