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Combining Time-Dependent Density Functional Theory and the ΔSCF Approach for Accurate Core-Electron Spectra
[Image: see text] Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight into the electronic and chemical structure of materials. To support the interpret...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753589/ https://www.ncbi.nlm.nih.gov/pubmed/36383053 http://dx.doi.org/10.1021/acs.jctc.2c00817 |