Optimization of Pseudopotentials for Electronic Structure Calculations

Abstract

The electronic structure calculations represent a rigorous tool for predicting and understanding the properties of materials from first principles. Within the context of the density functional theory, a pseudopotential approach is often used to reduce numerical difficulties by hiding the core singularity as well as non-valence electrons. However, designing an accurate and efficient pseudopotential is a non-trivial task as there are many, often contradictory, criteria on the pseudopotential "optimality", such as smoothness, softness (no strongly oscillating pseudo-wavefunctions), transferability (validity in different neighboring atom configurations, reproduction of scattering properties in a wide range of energies), computational efficiency, etc. In the contribution we describe our approach and its new implementation for generating and optimizing the so called environment-reflecting all-electron pseudopotentials and show examples of their optimization.