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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...
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| Publicado no: | J Phys Chem Lett |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2021
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8020382/ https://ncbi.nlm.nih.gov/pubmed/33750137 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.1c00073 |
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