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Beilstein J. Nanotechnol. 2014, 5, 668–676, doi:10.3762/bjnano.5.79
Figure 1: Evolution of the number of electrons with the number of iterations for O2 if the potential dependen...
Figure 2: Change of the absolute potential for O2 depending on the number of electrons, calculated numericall...
Figure 3: Chemical potential of the O2 molecule, plotted against the number of electrons, calculated numerica...
Figure 4: Scheme for a potential dependent calculation of the free energy.
Figure 5: Convergence of the number of electrons with the SCF iterations for different systems. Note that the...