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

ABSTRACT: 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. We included both general purpose functionals, like the Perdew-Burke-Ernzerhof approximation, and functionals specifically crafted for the determination of band gaps. The comparison of experimental and theoretical band gaps shows that the modified Becke-Johnson is at the moment the best

SUBMITTER: Borlido P 

PROVIDER: S-EPMC6739738 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature