Dg. Kanhere et Db. Nehete, AB-INITIO PSEUDOPOTENTIALS FROM ATOM-IN-JELLIUM CALCULATIONS, Journal of physics. Condensed matter, 5(40), 1993, pp. 487-492
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.