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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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Detalles Bibliográficos
Autores principales:	Manby, Frederick R., Stella, Martina, Goodpaster, Jason D., Miller, Thomas F.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2012
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3419460/ https://www.ncbi.nlm.nih.gov/pubmed/22904692 http://dx.doi.org/10.1021/ct300544e

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