From Kohn–Sham to Many-Electron Energies via Step Structures in the Exchange-Correlation Potential

[Image: see text] Accurately describing excited states within Kohn–Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are unreliable for excited states owing, in part, t...

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Detalles Bibliográficos
Autores principales: Kraisler, Eli, Hodgson, M. J. P., Gross, E. K. U.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8363072/
https://www.ncbi.nlm.nih.gov/pubmed/33595312
http://dx.doi.org/10.1021/acs.jctc.0c01093

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8363072/
https://www.ncbi.nlm.nih.gov/pubmed/33595312
http://dx.doi.org/10.1021/acs.jctc.0c01093

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