The Design of Convergent and Transferable Ab Initio Pseudopotentials

Abstract

This paper exhibits a criterion for creating pseudopotentials which possess rapid convergence in a plane-wave basis set. We demonstrate the applicability of this criterion in conjunction with many prescriptions for insuring transferability. These pseudopotentials are more efficient than other standard pseudopotentials, and this makes ab initio electronic structure investigations of larger systems and systems containing “problem” elements feasible. Atomic and structural results for the cases of copper, carbon, nitrogen, and oxygen are provided as examples.