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Machine learning accurate exchange and correlation functionals of the electronic density
Density functional theory (DFT) is the standard formalism to study the electronic structure of matter at the atomic scale. In Kohn–Sham DFT simulations, the balance between accuracy and computational cost depends on the choice of exchange and correlation functional, which only exists in approximate...
Uloženo v:
| Vydáno v: | Nat Commun |
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| Hlavní autoři: | , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
Nature Publishing Group UK
2020
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7360771/ https://ncbi.nlm.nih.gov/pubmed/32665540 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-020-17265-7 |
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