期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 15, 期 9, 页码 5069-5079出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.9b00322
关键词
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资金
- Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) [BO 4280/8-1]
- Leibniz Supercomputing Centre [pr62ja]
- German DFG [MA6787/6-1]
- Austrian Science Fund (FWF) [F41, P27738-N28]
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 available density functional, closely followed by the Heyd-Scuseria-Ernzerhof screened hybrid from 2006 and the high-local-exchange generalized-gradient approximation.
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