A Resolution of Identity Technique to Speed up TDDFT with Hybrid Functionals: Implementation and Application to the Magic Cluster Series Au(8n+4)(SC(6)H(5))(4n+8) (n = 3–6)

[Image: see text] The Resolution of Identity (RI) technique has been employed to speed up the use of hybrid exchange-correlation (xc) functionals at the TDDFT level using the Hybrid Diagonal Approximation. The RI has been implemented within the polTDDFT algorithm (a complex damped polarization metho...

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Detalles Bibliográficos
Autores principales: D’Antoni, Pierpaolo, Medves, Marco, Toffoli, Daniele, Fortunelli, Alessandro, Stener, Mauro, Visscher, Lucas
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10641850/
https://www.ncbi.nlm.nih.gov/pubmed/37906956
http://dx.doi.org/10.1021/acs.jpca.3c05368

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10641850/
https://www.ncbi.nlm.nih.gov/pubmed/37906956
http://dx.doi.org/10.1021/acs.jpca.3c05368

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