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Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models
[Image: see text] We present a mixed quantum-classical simulation of polariton dynamics for molecule–cavity hybrid systems. In particular, we treat the coupled electronic–photonic degrees of freedom (DOFs) as the quantum subsystem and the nuclear DOFs as the classical subsystem and use the trajector...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10134431/ https://www.ncbi.nlm.nih.gov/pubmed/37000936 http://dx.doi.org/10.1021/acs.jctc.3c00137 |