Relativistic norm-conserving pseudopotentials

Abstract

The simple procedure to extract pseudopotentials from ab initio atomic calculations introduced by Hamann, Schlüter, and Chiang is extended to handle the case of heavy atoms. The solutions of the full core Dirac equation are used as references, following a recent suggestion by Kleinman. As an example, results for the atoms of group IV (C, Si, Ge, Sn, Pb) are presented.