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Achieving vibrational energies of diatomic systems with high quality by machine learning improved DFT method
When using ab initio methods to obtain high-quality quantum behavior of molecules, it often involves a lot of trial-and-error work in algorithm design and parameter selection, which requires enormous time and computational resource costs. In the study of vibrational energies of diatomic molecules, w...
| Autores principales: | , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753899/ https://www.ncbi.nlm.nih.gov/pubmed/36545113 http://dx.doi.org/10.1039/d2ra07613f |