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

Research output: Contribution to journalComment/debate

Abstract

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.

Original languageEnglish
Article number079901
JournalJournal of Chemical Physics
Volume149
Issue number7
DOIs
Publication statusPublished - 2018 Aug 21

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Kinetic energy
Carrier concentration
Physics
flux density
kinetic energy
deviation
gradients
physics
Testing
formalism
augmentation

ASJC Scopus subject areas

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

Cite this

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title = "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)",
abstract = "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.",
author = "Junji Seino and Ryo Kageyama and Mikito Fujinami and Yasuhiro Ikabata and Hiromi Nakai",
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T2 - 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)

AU - Seino, Junji

AU - Kageyama, Ryo

AU - Fujinami, Mikito

AU - Ikabata, Yasuhiro

AU - Nakai, Hiromi

PY - 2018/8/21

Y1 - 2018/8/21

N2 - 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.

AB - 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.

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