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A Density Functional Theory for the Average Electron Energy

[Image: see text] A formally exact density functional theory (DFT) determination of the average electron energy is presented. Our theory, which is based on a different accounting of energy functional terms, partially solves one well-known downside of conventional Kohn–Sham (KS) DFT: that electronic...

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Detalles Bibliográficos
Autores principales:	Racioppi, Stefano, Lolur, Phalgun, Hyldgaard, Per, Rahm, Martin
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9933435/ https://www.ncbi.nlm.nih.gov/pubmed/36693279 http://dx.doi.org/10.1021/acs.jctc.2c00899

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