Comment on "Pushing the frontiers of density functionals by solving the fractional electron problem".

Igor S GerasimovTimofey V Losev Evgeny Yu Epifanov Irina Rudenko Ivan S Bushmarinov Alexander A Ryabov Petr A Zhilyaev Michael G Medvedev

Published in: Science (New York, N.Y.) (2022)

Kirkpatrick et al . (Reports, 9 December 2021, p. 1385) trained a neural network-based DFT functional, DM21, on fractional-charge (FC) and fractional-spin (FS) systems, and they claim that it has outstanding accuracy for chemical systems exhibiting strong correlation. Here, we show that the ability of DM21 to generalize the behavior of such systems does not follow from the published results and requires revisiting.

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