Interplay between test sets and statistical procedures in ranking DFT methods: The case of electron density studies
Sign Up to like & getrecommendations! Published in 2018 at "Mendeleev Communications"
DOI: 10.1016/j.mencom.2018.05.001
Abstract: The task of choosing a reliable density functional (DFT) approximation remains one of the most puzzling ones in quantum chemical modeling and materials simulations. Since DFT functionals are in general not systematically improvable, benchmarking them… read more here.
Keywords: dft; sets statistical; interplay test; density ... See more keywords