Erratum: Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density (Journal of Chemical Physics (2018) 148 (241705) DOI: 10.1063/1.5007230)

Junji Seino, Ryo Kageyama, Mikito Fujinami, Yasuhiro Ikabata, Hiromi Nakai

研究成果: Comment/debate査読

抄録

In the original publication of Ref. 1, there was an error of the formalism for APBEK and revAPBEK functionals.2,3 The corrected form of the enhancement factor F is shown as follows:.(Formula presented). The s value in Eq. (S23) defined in the supplementary material of the original article should be replaced by the square value s2. The parts of the results of Tables II and III in Ref. 1 were also corrected in Tables I and II. The deviations of the corrected APBEK and revAPBEK from KS are smaller than the corresponding ones in the original article. Note that APBEK and revAPBEK give the smallest mean absolute deviations (MADs) in Category 5 for molecular and atomic systems, respectively. The conclusions of our article remain unaffected by the corrections. (Table Presented). See supplementary material for the deviations of the corrected APBEK and revAPBEK from KS in kinetic energies (KEs) and kinetic energy densities (KEDs) of ten atomic and eight testing molecular systems. We acknowledge Dr. Fabio Della Sala for pointing out these errors.

本文言語English
論文番号079901
ジャーナルJournal of Chemical Physics
149
7
DOI
出版ステータスPublished - 2018 8 21

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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