Cargando…
Cerium Oxides without U: The Role of Many-Electron Correlation
[Image: see text] Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common parameter-dependent one-electron approaches, such as densit...
| Autores principales: | , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2021
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8397342/ https://www.ncbi.nlm.nih.gov/pubmed/34212726 http://dx.doi.org/10.1021/acs.jpclett.1c01589 |