X a Method with Pseudopotentials

Abstract

The l a method for an atom or molecule is transformed into an all-electron pseudopotential formalism. The equations of the l a method are exactly transformed into pseudo-orbital equations and the resulting pseudopotentials are replaced by simple density-dependent potentials derived from Thomas-Fermi model. It is shown that the new formalism satisfies the virial theorem. As the first application it is shown that the model explains the shell-structure of atoms by the property that the pseudo-orbitals for the (MS), (»p) , (rid) etc. electrons are, in a very good approximation, the solutions of the same equation and have their maxima at the same point thereby creating the peaks in the radial density characterizing the shell structure.

Cite this paper

@inproceedings{Szsz2013XAM, title={X a Method with Pseudopotentials}, author={Levente Sz{\'a}sz}, year={2013} }