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Atomic Reference Data
for Electronic Structure Calculations

Trends across the periodic table

Figures 6 - 9 display various trends across the periodic table, utilizing the data contained in the tables.

Figure 6

Fig. 6: Difference of LDA and LSD total energies of neutral atoms, vs. atomic number Z.



Figure 7

Fig. 7: Difference of LDA and RLDA total energies of neutral atoms, vs. atomic number Z.



Figure 8

Fig. 8: Difference of ScRLDA and RLDA total energies of neutral atoms, vs. atomic number Z.



Figure 9

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.


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