Ab initio pseudopotentials for interacting atoms

The standard procedures for the construction of pseudopotentials for solid-state calculations are based on potentials transferred from free atoms. For the atomic calculation one has to assume some ‘‘convenient’’ occupation of valence orbitals that hopefully reflects the interaction between the atoms in the solid. The choice of occupations is not unique and cannot be rigorously justified. In this work, we present a procedure that avoids ambiguities by deriving pseudopotentials from radial charge densities that correspond to the atom of interest in full interaction with its environment. By such a procedure we put the pseudopotential method on a truly ab initio ground. Results on test calculations for nonmagnetic fcc β-Co are presented. © 1996 The American Physical Society.