A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids

Abstract

The characteristic features of model potentials, effective potentials and pseudopotentials are carefully investigated. Then we justify our choice to work only with hermitian pseudopotential operators, and we develop a general non-empirical method to determine atomic pseudopotentials. In view of their numerical use for molecular calculations, these pseudopotentials are cast into semi-local forms, and their parameters are obtained by a least-squares process; tables of parameter values are given for the two first rows of the periodic system.