AB-INITIO PSEUDOPOTENTIALS FROM ATOM-IN-JELLIUM CALCULATIONS

The well established procedure for the generation of ab initio pseudop otentials 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 scatterin g phase shifts. The use of this reference state eliminates some of the difficulties associated with the free-atom reference state. We demons trate the method with an application to sodium atoms and dimers. The c alculated equilibrium distance and binding energy agree very well with those of Batchelet, Hamann and Schluter (BHS) potentials.