Generalized norm-conserving pseudopotentials

Abstract

A method is introduced for computing norm-conserving pseudopotentials from all-electron atom potentials at arbitrary energies, rather than at bound-state energies only, as in existing methods. This is shown to introduce considerable additional flexibility and convenience in constructing these potentials, and in dealing with certain ‘‘problem’’ atoms. As an example of such a case, pseudopotential and all-electron calculations of the electronic structure and structural energy of bulk BaSe are compared.