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Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids

[Image: see text] Nowadays pseudopotential (PP) density functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed PP tables that were built from all-electron atomic calculations using few popular semilocal exchange-correlatio...

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Detalles Bibliográficos
Autores principales:	Borlido, Pedro, Doumont, Jan, Tran, Fabien, Marques, Miguel A. L., Botti, Silvana
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2020
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7288669/ https://www.ncbi.nlm.nih.gov/pubmed/32407117 http://dx.doi.org/10.1021/acs.jctc.0c00214

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