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Rapidly predicting Kohn–Sham total energy using data-centric AI
Predicting material properties by solving the Kohn-Sham (KS) equation, which is the basis of modern computational approaches to electronic structures, has provided significant improvements in materials sciences. Despite its contributions, both DFT and DFTB calculations are limited by the number of e...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9402589/ https://www.ncbi.nlm.nih.gov/pubmed/36002504 http://dx.doi.org/10.1038/s41598-022-18366-7 |