0
$\begingroup$

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.

$\endgroup$
1
$\begingroup$

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.

$\endgroup$

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.