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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2021
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| 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 |