Number of electrons in pseudo wavefunction and all electron wavefunction in pseudopotentials In pseudo potential theory most pseudo wavefunctions are specified to be the valence pseudo wavefunction. These pseudo wavefunctions are often compared with an all-electron wavefunction. My question is whether the all-electron wavefunction is the wavefunction for a valence electron as well. Also is the all-electron wavefunction a one electron wavefunction? Is the valence pseudo wavefunction a one electron wavefunction? Part of my confusion stems from the fact that some journals state that the charge of the pseudo wavefunction and all electron wavefunction have to be the same.
In pseudopotential approach the core electrons are replaced by the pseudopotential. In case of all electron calculation we obtain wavefunction for both core and valence electrons. In case of pseudopotential only the valence electron remains. So when we compare the all- electron and pseudo wavefunction we compare only the valence ones. All the wavefunctions are one electron wavefunction. The charge is basically the norm of the square of the
wavefunction. The condition of charge equivalence between the pseudo and all electron wavefunction is imposed to get correct scattering properties. This condition is known as norm conserving pseudopotential.