A new type of pseudopotentials: effective atomic pseudopotentials

ORAL

Abstract

We derive a new type of pseudopotentials from conventional norm-conserving pseudopotentials for the treatment of a large number of atoms. The pseudopotentials are not aimed at the calculation of the total enegy, but of band edge states relevant for optical processes. We describe the pseudopotential construction and benchmark its quality and transferability by comparison to standard DFT calculations.

Authors

  • Jairo Ricardo Cardenas

    Max Planck Institute for Solid State Research

  • Roby Cherian

    Max Planck Institute for Solid State Research

  • Gabriel Bester

    Max Planck Institute for Solid State Research, Max-Planck-Institut f\"ur Festk\"orperforschung