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

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 several hybrids.