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ABSTRACT:
SUBMITTER: Borlido P
PROVIDER: S-EPMC6739738 | biostudies-literature | 2019 Sep
REPOSITORIES: biostudies-literature
Borlido Pedro P Aull Thorsten T Huran Ahmad W AW Tran Fabien F Marques Miguel A L MAL Botti Silvana S
Journal of chemical theory and computation 20190811 9
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 sev ...[more]