Optimization of density fitting auxiliary Slater‐type basis functions for time‐dependent density functional theory

A new set of auxiliary basis function suitable to fit the induced electron density is presented. Such set has been optimized in order to furnish accurate absorption spectra using the complex polarizability algorithm of time‐dependent density functional theory (TDDFT). An automatic procedure has been...

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Detalles Bibliográficos
Autores principales: Medves, Marco, Fronzoni, Giovanna, Stener, Mauro
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley & Sons, Inc. 2022
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9825902/
https://www.ncbi.nlm.nih.gov/pubmed/36069663
http://dx.doi.org/10.1002/jcc.26992

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9825902/
https://www.ncbi.nlm.nih.gov/pubmed/36069663
http://dx.doi.org/10.1002/jcc.26992

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