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Using Wannier functions to improve solid band gap predictions in density functional theory
Enforcing a straight-line condition of the total energy upon removal/addition of fractional electrons on eigen states has been successfully applied to atoms and molecules for calculating ionization potentials and electron affinities, but fails for solids due to the extended nature of the eigen orbit...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group
2016
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4845067/ https://www.ncbi.nlm.nih.gov/pubmed/27114185 http://dx.doi.org/10.1038/srep24924 |