Determination of Density Functional Tight Binding Models for Cerium Allotropes

TL;DR

This paper develops DFTB models for cerium that accurately predict electronic structures and phase energies, demonstrating DFTB's effectiveness for complex f-electron systems.

Contribution

The authors introduce optimized DFTB models for cerium that accurately capture electronic and energetic properties across multiple allotropes.

Findings

DFTB models accurately reproduce cerium's electronic band structure.

Optimized confining potentials minimize errors in Kohn-Sham energies.

The models effectively describe complex f-electron interactions.

Abstract

We have developed Density Functional Tight Binding (DFTB) models for cerium that accurately predict both the electronic band structure and energetic ordering of different allotropes. We show that global optimization of the electronic confining potentials minimize the errors in the predicted Kohn-Sham energies while facilitating determination of a many-body repulsive energy. Our results illustrate the ability of DFTB to accurately reproduce complex f-electron interactions for multiple phases while leveraging minimal Density Functional Theory data.