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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Bibliografiske detaljer
Udgivet i:J Chem Theory Comput
Main Authors: Borlido, Pedro, Aull, Thorsten, Huran, Ahmad W., Tran, Fabien, Marques, Miguel A. L., Botti, Silvana
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2019
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6739738/
https://ncbi.nlm.nih.gov/pubmed/31306006
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b00322
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