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Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think

[Image: see text] Multiconfigurational pair-density functional theory (MC-PDFT) is a promising way to describe both strong and dynamic correlations in an inexpensive way. The functionals in MC-PDFT are often “translated” from standard spin density functionals. However, these translated functionals c...

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Detalles Bibliográficos
Autores principales:	Rodrigues, Gabriel L. S., Scott, Mikael, Delcey, Mickael G.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10641845/ https://www.ncbi.nlm.nih.gov/pubmed/37889622 http://dx.doi.org/10.1021/acs.jpca.3c05663

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