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Large-scale benchmark of exchange-correlation functionals for the determination of electronic band gaps of solids

Authors: P. Borlido, T. Aull, A.W. Huran, Fabien Tran, M.A.L. Marques, and S. Botti

Ref.: J. Chem. Theor. Comput. 15, 5069-5079 (2019)

Abstract: We compile a large dataset designed for the efficient benchmarking of exchange-correlation functionals for the calculation of electronic band gaps. The dataset comprises information on the experimental structure and band gap of 472 non-magnetic 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 semi-local 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.

Citations: 22 (Google scholar)

DOI: 10.1021/acs.jctc.9b00322

Bibtex:

@article{Borlido_2019,
	doi = {10.1021/acs.jctc.9b00322},
	url = {https://doi.org/10.1021%2Facs.jctc.9b00322},
	year = 2019,
	month = {jul},
	publisher = {American Chemical Society ({ACS})},
	volume = {15},
	number = {9},
	pages = {5069--5079},
	author = {Pedro Borlido and Thorsten Aull and Ahmad W. Huran and Fabien Tran and Miguel A. L. Marques and Silvana Botti},
	title = {Large-Scale Benchmark of Exchange{\textendash}Correlation Functionals for the Determination of Electronic Band Gaps of Solids},
	journal = {Journal of Chemical Theory and Computation}
}