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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Detalles Bibliográficos
Autores principales: Wang, Amanda, Kingsbury, Ryan, McDermott, Matthew, Horton, Matthew, Jain, Anubhav, Ong, Shyue Ping, Dwaraknath, Shyam, Persson, Kristin A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8322326/
https://www.ncbi.nlm.nih.gov/pubmed/34326361
http://dx.doi.org/10.1038/s41598-021-94550-5

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8322326/
https://www.ncbi.nlm.nih.gov/pubmed/34326361
http://dx.doi.org/10.1038/s41598-021-94550-5

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