Determination of Density Functional Tight Binding Models for Cerium-Containing Materials
Year: 2026
Type: article
Abstract: We have developed Density Functional Tight Binding models for cerium and cerium oxide with generalized gradient approximation and hybrid functionals that accurately predict the electronic band structure of these materials. We show that determination of a many-body repulsion energy with the Chebyshev Interaction Model for Simulation correctly predicts cerium allotropic energetic ordering with a minimal training created from small-scale molecular dynamics calculations of a single phase only. Our approach determines DFTB models for both electronic and material property predictions that retain a high degree of transferability.
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
OpenAlex ID: W7203738893