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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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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical Society
2020
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7288669/ https://ncbi.nlm.nih.gov/pubmed/32407117 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00214 |
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