Ab initio pseudopotentials from atom-in-jellium calculations

Abstract

The well established procedure for the generation of ab initio pseudopotentials starts with the free atomic structure as a reference state. We propose the atom in jellium as a new reference state, which permits the generation of norm-conserving pseudopotentials based on scattering phase shifts. The use of this reference state eliminates some of the difficulties associated with the free-atom reference state. We demonstrate the method with an application to sodium atoms and dimers. The calculated equilibrium distance and binding energy agree very well with those of Batchelet, Hamann and Schluter (BHS) potentials.