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Index of figures
- Fig. 1:
The standard deviation, ,
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
ScRLDA and
RLDA
total energies of neutral atoms, vs. atomic number Z.
- Fig. 8: Difference of
LDA 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.
Up: Atomic Reference Data for Electronic Structure Calculations
Previous: Summary of notation and data format