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Physical Measurement Laboratory

Atomic Reference Data for Electronic Structure Calculations, Trends across the periodic table

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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.

 

 

Atomic / molecular / quantum and Reference data
Created October 15, 2015, Updated April 24, 2017