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A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer
Machine learning potentials have become an important tool for atomistic simulations in many fields, from chemistry via molecular biology to materials science. Most of the established methods, however, rely on local properties and are thus unable to take global changes in the electronic structure int...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7811002/ https://www.ncbi.nlm.nih.gov/pubmed/33452239 http://dx.doi.org/10.1038/s41467-020-20427-2 |