A framework for quantifying uncertainty in DFT energy corrections

A framework for quantifying uncertainty in DFT energy corrections

Abstract 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 en...

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Bibliographic Details
Main Authors: Amanda Wang, Ryan Kingsbury, Matthew McDermott, Matthew Horton, Anubhav Jain, Shyue Ping Ong, Shyam Dwaraknath, Kristin A. Persson
Format: Article
Language:English
Published: Nature Publishing Group 2021-07-01
Series:Scientific Reports
Online Access:https://doi.org/10.1038/s41598-021-94550-5

Internet

https://doi.org/10.1038/s41598-021-94550-5

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