Transferable relativistic Dirac-Slater pseudopotentials

TL;DR

This paper introduces a new scalar-relativistic pseudopotential method that accurately reproduces all-electron eigenvalues and improves transferability, demonstrated through calculations on gold atoms.

Contribution

A novel construction of scalar-relativistic pseudopotentials that exactly match all-electron eigenvalues and enhance transferability compared to previous methods.

Findings

Accurate pseudopotentials for relativistic calculations

Improved transferability of the pseudopotentials

Successful application to gold atom calculations

Abstract

We present a method for constructing a scalar-relativistic pseudopotential which provides exact agreement with relativistic Dirac-Slater all-electron eigenvalues at the reference configuration. All-electron wave functions are self-consistently computed in the valence region at the exact all-electron scalar relativistic eigenvalues. This method improves tr ansferability of the resulting pseudopotential and presents a better starting point for th e designed non-local pseudopotential approach {[Phys. Rev. B {\bf 59}, 12471 (1999)]}. We present calculations for the gold atom as an example of the new approach.