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Quantum chemical accuracy from density functional approximations via machine learning
Kohn-Sham density functional theory (DFT) is a standard tool in most branches of chemistry, but accuracies for many molecules are limited to 2-3 kcal ⋅ mol(−1) with presently-available functionals. Ab initio methods, such as coupled-cluster, routinely produce much higher accuracy, but computational...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7567867/ https://www.ncbi.nlm.nih.gov/pubmed/33067479 http://dx.doi.org/10.1038/s41467-020-19093-1 |