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Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory
[Image: see text] Recently, exchange-correlation potentials in density functional theory were developed with the goal of providing improved band gaps in solids. Among them, the semilocal potentials are particularly interesting for large systems since they lead to calculations that are much faster th...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5423078/ https://www.ncbi.nlm.nih.gov/pubmed/28402113 http://dx.doi.org/10.1021/acs.jpca.7b02882 |