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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...
में बचाया:
| में प्रकाशित: | Sci Rep |
|---|---|
| मुख्य लेखकों: | , |
| स्वरूप: | Artigo |
| भाषा: | Inglês |
| प्रकाशित: |
Nature Publishing Group
2016
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| विषय: | |
| ऑनलाइन पहुंच: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4845067/ https://ncbi.nlm.nih.gov/pubmed/27114185 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep24924 |
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