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Response to Comment on "Density functional theory is straying from the path toward the exact functional".

Michael G MedvedevIvan S BushmarinovJianwei SunJohn P PerdewKonstantin A Lyssenko
Published in: Science (New York, N.Y.) (2017)
Kepp argues in his Comment, among other concerns, that the atomic densities we have considered are not relevant to molecular bonding. However, this does not change the main conclusion of our study, that unconstrained fitting of flexible functional forms can make a density functional more interpolative but less widely predictive.
Keyphrases
  • density functional theory
  • molecular dynamics