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 functional. Here, a robust procedure is proposed for constructing transferable ensembles of density functionals that perform superior to any constituent individual density functional. It is shown that such ensembles built only with the density functionals predating the GMTKN55 benchmark of 2017 can reach a record-low weighted error of 1.62 kcal mol^-1 on this benchmark compared to 3.08 kcal mol^-1 of the best constituent density functional. The DENS24 density functional ensembles are

SUBMITTER: Rui Y 

PROVIDER: S-EPMC11653610 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature