Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions

[Image: see text] Frozen-density embedding (FDE) represents a versatile embedding scheme to describe the environmental effect on electron dynamics in molecular systems. The extension of the general theory of FDE to the real-time time-dependent Kohn–Sham method has previously been presented and imple...

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Detalles Bibliográficos
Autores principales: De Santis, Matteo, Belpassi, Leonardo, Jacob, Christoph R., Severo Pereira Gomes, André, Tarantelli, Francesco, Visscher, Lucas, Storchi, Loriano
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8009524/
https://www.ncbi.nlm.nih.gov/pubmed/32786918
http://dx.doi.org/10.1021/acs.jctc.0c00603

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8009524/
https://www.ncbi.nlm.nih.gov/pubmed/32786918
http://dx.doi.org/10.1021/acs.jctc.0c00603

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