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.