Exciton Dissociation in a Model Organic Interface: Excitonic State-Based Surface Hopping versus Multiconfigurational Time-Dependent Hartree

[Image: see text] Quantum dynamical simulations are essential for a molecular-level understanding of light-induced processes in optoelectronic materials, but they tend to be computationally demanding. We introduce an efficient mixed quantum-classical nonadiabatic molecular dynamics method termed eXc...

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Detalles Bibliográficos
Autores principales: Peng, Wei-Tao, Brey, Dominik, Giannini, Samuele, Dell’Angelo, David, Burghardt, Irene, Blumberger, Jochen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9376959/
https://www.ncbi.nlm.nih.gov/pubmed/35900333
http://dx.doi.org/10.1021/acs.jpclett.2c01928

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9376959/
https://www.ncbi.nlm.nih.gov/pubmed/35900333
http://dx.doi.org/10.1021/acs.jpclett.2c01928

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