3 papers
cond-mat.stat-mech2025
Bayesian Prior Construction for Uncertainty Quantification in First-Principles Statistical Mechanics
Derick E. Ober, Sesha Sai Behara, Anton Van der Ven
First-principles statistical mechanics enables the prediction of thermodynamic and kinetic properties of materials, but is computationally expensive. Many approaches require surrog…
cond-mat.mtrl-sci2024
Phase stability in the Hf-N and Zr-N systems
Jonathan Li, Derick Ober, Anton Van der Ven
Hf and Zr nitrides are promising compounds for many technologically important areas, including high temperature structural applications, quantum computing and solar/optical applica…
cond-mat.mtrl-sci2023
Thermodynamically Informed Priors for Uncertainty Propagation in First-Principles Statistical Mechanics
Derick E. Ober, Anton Van der Ven
This work demonstrates how first-principles thermodynamic research within a Bayesian framework can quantify and propagate uncertainties to downstream thermodynamic calculations. To…