Artem Samtsevych | Searcharxiv

arXiv2026

Determination of Density Functional Tight Binding Models for Cerium-containing Materials

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 different cerium polymorphs as well as the insulating oxide. 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.

cond-mat.mtrl-sci↗

arXiv2026

Adaptive Slater Koster Parameters: Crossing Oxidation States with Density Functional Tight Binding

We propose to adapt the confined pseudo-atomic orbitals underpinning the precalculated Slater-Koster (SK) interaction tables in Density Functional Tight Binding (DFTB) to local atomic environments. We demonstrate significant improvement in electronic structure and energetics in the application to a partially oxidized Ni surface and Li insertion into graphite, where we assign optimal SK parameters to metal atoms in different oxidation states. Further analysis reveals the smoothness of the SK integrals across the varying oxidation states. Exploiting this, we introduce a site-resolved machine-learning scheme for fully adaptive DFTB. Using atomic descriptors and simple regression architectures already established in the context of machine-learning interatomic potentials, our scheme achieves 95% band-structure accuracy across all Ni-O binary compositions in the Materials Project.

cond-mat.mtrl-sci↗