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Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”
Тип публикации: Journal Article
Дата публикации: 2022-08-05
scimago Q1
wos Q1
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SJR: 10.416
CiteScore: 48.4
Impact factor: 45.8
ISSN: 00368075, 10959203
PubMed ID:
35926034
Multidisciplinary
Краткое описание
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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Gerasimov I. S. et al. Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem” // Science. 2022. Vol. 377. No. 6606.
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Gerasimov I. S., Losev T. V., Epifanov E. Yu., Rudenko I., Bushmarinov I. S., Ryabov A., Zhilyaev A., Medvedev M. G. Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem” // Science. 2022. Vol. 377. No. 6606.
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TY - JOUR
DO - 10.1126/science.abq3385
UR - https://doi.org/10.1126/science.abq3385
TI - Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”
T2 - Science
AU - Gerasimov, Igor S.
AU - Losev, Timofey V.
AU - Epifanov, Evgeny Yu
AU - Rudenko, Irina
AU - Bushmarinov, I. S.
AU - Ryabov, Alexander
AU - Zhilyaev, A.P.
AU - Medvedev, Michael G.
PY - 2022
DA - 2022/08/05
PB - American Association for the Advancement of Science (AAAS)
IS - 6606
VL - 377
PMID - 35926034
SN - 0036-8075
SN - 1095-9203
ER -
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@article{2022_Gerasimov,
author = {Igor S. Gerasimov and Timofey V. Losev and Evgeny Yu Epifanov and Irina Rudenko and I. S. Bushmarinov and Alexander Ryabov and A.P. Zhilyaev and Michael G. Medvedev},
title = {Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”},
journal = {Science},
year = {2022},
volume = {377},
publisher = {American Association for the Advancement of Science (AAAS)},
month = {aug},
url = {https://doi.org/10.1126/science.abq3385},
number = {6606},
doi = {10.1126/science.abq3385}
}
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