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Physical Measurement Laboratory

Atomic Reference Data for Electronic Structure Calculations, Index of Figures

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  • Fig. 1: The standard deviation, σ, of the total energies for the calculations among the various codes in each of the four approximations, as a function of atomic number Z.
  • Fig. 2: Deviations of the results of 4 calculated LDA total energies from their average, vs. atomic number Z.
  • Fig. 3: Deviations of the results of 3 calculated LSD total energies from their average, vs. atomic number Z.
  • Fig. 4: Deviations of the results of 3 calculated RLDA total energies from their average, vs. atomic number Z.
  • Fig. 5: Deviations of the results of 2 calculated ScRLDA total energies from their average, vs. atomic number Z.
  • Fig. 6: Difference of LDA and LSD total energies of neutral atoms, vs. atomic number Z.
  • Fig. 7: Difference of LDA and RLDA total energies of neutral atoms, vs. atomic number Z.
  • Fig. 8: Difference of ScRLDA and RLDA total energies of neutral atoms, vs. atomic number Z.
  • Fig. 9: Ionization potentials of the elements, as obtained from experiment (blue line, to be referred to scale on left)); and differences of calculated and experimental values for the LDA (black), LSD (green), and RLDA (red) approximations, all to be referenced to the right-hand energy scale.
Atomic / molecular / quantum and Reference data

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Created October 15, 2015, Updated January 9, 2024