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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...
Autores principales: | De Santis, Matteo, Belpassi, Leonardo, Jacob, Christoph R., Severo Pereira Gomes, André, Tarantelli, Francesco, Visscher, Lucas, Storchi, Loriano |
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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 |
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