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Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions
[Image: see text] Present day computing facilities allow for first-principles density functional theory studies of complex physical and chemical phenomena. Often such calculations are linked to large supercells to adequately model the desired property. However, supercells are associated with small B...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8282185/ https://www.ncbi.nlm.nih.gov/pubmed/34276866 http://dx.doi.org/10.1021/acs.jpcc.1c02318 |