Alastair Price retweetledi

Adaptive hybrid density functionals cure the spin gap problem in DFT! Optimal HF exchange admixture ratios for specific molecules of arbitrary size and composition, obtained on the fly from amon based #QML models trained across #chemicalspace, result in much improved hybrid DFT predictions: Introducing the revised revQM9 data set! Amazed by the hard work of @DanishK42 @Albd90 MaxAch and OlivierTrottier arxiv.org/abs/2402.14793 #compchem

English













