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

Internet

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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