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

[Image: see text] 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 gro...

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Detalles Bibliográficos
Autores principales:	Borlido, Pedro, Aull, Thorsten, Huran, Ahmad W., Tran, Fabien, Marques, Miguel A. L., Botti, Silvana
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2019
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6739738/ https://www.ncbi.nlm.nih.gov/pubmed/31306006 http://dx.doi.org/10.1021/acs.jctc.9b00322

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