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Understanding band gaps of solids in generalized Kohn–Sham theory
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn–Sham (KS) potential substantially underestimates the fundamental gap, a major limitati...
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Publicado no: | Proc Natl Acad Sci U S A |
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Main Authors: | , , , , , , , , , , , , , |
Formato: | Artigo |
Idioma: | Inglês |
Publicado em: |
National Academy of Sciences
2017
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Assuntos: | |
Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5358356/ https://ncbi.nlm.nih.gov/pubmed/28265085 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1621352114 |
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