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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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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2019
|
| Acesso em linha: | 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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