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Multilevel Density Functional Theory

[Image: see text] Following recent developments in multilevel embedding methods, we introduce a novel density matrix-based multilevel approach within the framework of density functional theory (DFT). In this multilevel DFT, the system is partitioned in an active and an inactive fragment, and all int...

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Detalles Bibliográficos
Autores principales:	Marrazzini, Gioia, Giovannini, Tommaso, Scavino, Marco, Egidi, Franco, Cappelli, Chiara, Koch, Henrik
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7880574/ https://www.ncbi.nlm.nih.gov/pubmed/33449681 http://dx.doi.org/10.1021/acs.jctc.0c00940

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