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Exact exchange-correlation potential of an ionic Hubbard model with a free surface
In Kohn-Sham density functional theory (DFT) the interacting electron problem is mapped into a noninteracting problem in an effective potential v(KS). It is known that the charge gap of the interacting system is different from the gap of the effective problem due to a jump Δ(xc) in v(KS) when an ele...
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| Hlavní autoři: | , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
Nature Publishing Group
2013
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3707039/ https://ncbi.nlm.nih.gov/pubmed/23838813 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep02172 |
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