Real-Space Pseudopotential Method for the Calculation of 1s Core-Level Binding Energies

[Image: see text] We systematically studied a real-space pesudopotential method for the calculation of 1s core–electron binding energies of second-row elements B, C, N, and O within the framework of Kohn–Sham density functional theory (KS-DFT). With Dirichlet boundary conditions, pseudopotential cal...

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Detalles Bibliográficos
Autores principales: Xu, Qiang, Prendergast, David, Qian, Jin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9476661/
https://www.ncbi.nlm.nih.gov/pubmed/36037254
http://dx.doi.org/10.1021/acs.jctc.2c00474

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9476661/
https://www.ncbi.nlm.nih.gov/pubmed/36037254
http://dx.doi.org/10.1021/acs.jctc.2c00474

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