Reliability: total energies

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Reliability: total energies

The standard deviation, Standard deviation of the total energies , of the total energies for the calculations among the various codes in each of the four approximations is given as a function of atomic number Z in Fig. 1.

Fig. 1. Standard deviation of the total energies obtained by independent codes, as a function of atomic number Z, for the LDA, LSD, RLDA, and ScRLDA approximations as labelled.

The deviations exhibited in Fig. 1. are seen to increase somewhat with Z, but in no case do they exceed 0.5 microHartrees.

The actual differences between the results of the several codes are shown in the next four figures:

Deviations of LDA calculated total energies vs atomic number

Fig. 2.: Deviations of the results of 4 calculated LDA total energies from their average value, vs. atomic number Z.

Deviations of LSD calculated total energies vs atomic number

Fig. 3.: Deviations of the results of 3 calculated LSD total energies from their average value, vs. atomic number Z.

Deviations of RLDA calculated total energies vs atomic number

Fig. 4.: Deviations of the results of 3 calculated RLDA total energies from their average value, vs. atomic number Z.

Deviations of ScRLDA calculated total energies vs atomic number

Fig. 5.: Deviations of the results of 2 calculated ScRLDA total energies from their average, vs. atomic number Z.

Next: Reliability: eigenvalues Up: Results Previous: Error budget