The Best DFT Functional Is the Ensemble of Functionals

The Best DFT Functional Is the Ensemble of Functionals

Abstract The development of better density functional theory (DFT) methods is one of the most active research areas, given the importance of DFT for ubiquitous molecular and materials simulations. However, this research primarily focuses on improving a specific exchange‐correlation Kohn–Sham density...

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Bibliographic Details
Main Authors: Yuting Rui, Yuxinxin Chen, Elena Ivanova, Vignesh Balaji Kumar, Szymon Śmiga, Ireneusz Grabowski, Pavlo O. Dral
Format: Article
Language:English
Published: Wiley 2024-12-01
Series:Advanced Science
Subjects:
ensemble learning
density functional theory
DFT calculations
Online Access:https://doi.org/10.1002/advs.202408239
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