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A framework for quantifying uncertainty in DFT energy corrections
In this work, we demonstrate a method to quantify uncertainty in corrections to density functional theory (DFT) energies based on empirical results. Such corrections are commonly used to improve the accuracy of computational enthalpies of formation, phase stability predictions, and other energy-deri...
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| Publicado en: | Sci Rep |
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| Main Authors: | , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
Nature Publishing Group UK
2021
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8322326/ https://ncbi.nlm.nih.gov/pubmed/34326361 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-021-94550-5 |
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