Exact Two-Component TDDFT with Simple Two-Electron Picture-Change Corrections: X-ray Absorption Spectra Near L- and M-Edges of Four-Component Quality at Two-Component Cost

[Image: see text] X-ray absorption spectroscopy (XAS) has gained popularity in recent years as it probes matter with high spatial and elemental sensitivities. However, the theoretical modeling of XAS is a challenging task since XAS spectra feature a fine structure due to scalar (SC) and spin–orbit (...

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Detalles Bibliográficos
Autores principales: Konecny, Lukas, Komorovsky, Stanislav, Vicha, Jan, Ruud, Kenneth, Repisky, Michal
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9923756/
https://www.ncbi.nlm.nih.gov/pubmed/36722848
http://dx.doi.org/10.1021/acs.jpca.2c08307

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9923756/
https://www.ncbi.nlm.nih.gov/pubmed/36722848
http://dx.doi.org/10.1021/acs.jpca.2c08307

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