Determination of Density Functional Tight Binding Models for Cerium Allotropes

Nir Goldman; Artem Samtsevych; Chiara Panosetti

Determination of Density Functional Tight Binding Models for Cerium Allotropes

Materials Science 2026-05-06 v2

Authors: Nir Goldman , Artem Samtsevych , Chiara Panosetti

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.

Keywords

density functional theory electronic structure density functional theory and electronic structure

Cite

@article{arxiv.2605.00802,
  title  = {Determination of Density Functional Tight Binding Models for Cerium Allotropes},
  author = {Nir Goldman and Artem Samtsevych and Chiara Panosetti},
  journal= {arXiv preprint arXiv:2605.00802},
  year   = {2026}
}

Comments

Main manuscript: 21 pages, 4 figures 2 tables SI: 7 pages, 2 tables

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