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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...

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Detalles Bibliográficos
Autores principales: Annegarn, Marcus, Kahk, Juhan Matthias, Lischner, Johannes
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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