Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes

[Image: see text] We revisit here the lowest vertical excitations of cyanine dyes using quantum Monte Carlo and leverage recent developments to systematically improve on previous results. In particular, we employ a protocol for the construction of compact and accurate multideterminant Jastrow-Slater...

Descripción completa

Detalles Bibliográficos
Autores principales: Cuzzocrea, Alice, Moroni, Saverio, Scemama, Anthony, Filippi, Claudia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8830039/
https://www.ncbi.nlm.nih.gov/pubmed/35080893
http://dx.doi.org/10.1021/acs.jctc.1c01162

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8830039/
https://www.ncbi.nlm.nih.gov/pubmed/35080893
http://dx.doi.org/10.1021/acs.jctc.1c01162

Ejemplares similares