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A Simple, Exact Density-Functional-Theory Embedding Scheme
Density functional theory (DFT) provides a formally exact framework for quantum embedding. The appearance of nonadditive kinetic energy contributions in this context poses significant challenges, but using optimized effective potential (OEP) methods, various groups have devised DFT-in-DFT methods th...
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| Glavni autori: | , , , |
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| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
American Chemical Society
2012
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| Online pristup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3419460/ https://ncbi.nlm.nih.gov/pubmed/22904692 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct300544e |
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