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Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets
[Image: see text] Accurate modeling of vibronically driven magnetic relaxation from ab initio calculations is of paramount importance to the design of next-generation single-molecule magnets (SMMs). Previous theoretical studies have been relying on numerical differentiation to obtain spin-phonon cou...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9648194/ https://www.ncbi.nlm.nih.gov/pubmed/36269220 http://dx.doi.org/10.1021/acs.jctc.2c00611 |