Determination of Density Functional Tight Binding Models for Cerium-Containing Materials
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.
Read the paper
Related studies
- Chaos and quantum thermalization
- The Dalton quantum chemistry program system
- Quantum dots: synthesis, bioapplications, and toxicity
- Cord Blood Leptin and Adiponectin as Predictors of Adiposity in Children at 3 Years of Age: A Prospective Cohort Study
- A Guide to In Silico Drug Design
- Quantitative metabolomics by H-NMR and LC-MS/MS confirms altered metabolic pathways in diabetes
Go deeper in Evidence Hub
Evidence Hub adds a study data sheet (design, sample size, evidence level, key numbers), an AI summary and a chat grounded in the paper's text.