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Simulating Vibronic Spectra without Born–Oppenheimer Surfaces
[Image: see text] We show how linear vibronic spectra in molecular systems can be simulated efficiently using first-principles approaches without relying on the explicit use of multiple Born–Oppenheimer potential energy surfaces. We demonstrate and analyze the performance of mean-field and beyond-me...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8020382/ https://www.ncbi.nlm.nih.gov/pubmed/33750137 http://dx.doi.org/10.1021/acs.jpclett.1c00073 |