Mathematical Aspects of Uncertainty Quantification for Interatomic Potentials

Explore a one-hour seminar presentation by Dr. Maciej Buze from Heriot-Watt University focusing on mathematical approaches to uncertainty quantification in interatomic potentials. Delve into the complexities of molecular mechanics and dynamics simulations, examining how interatomic potentials serve as computationally efficient alternatives to electronic structure calculations. Learn about the challenges of parameter uncertainty in empirical interatomic potentials, ranging from simple models with 2-11 parameters to sophisticated machine-learning potentials with up to 1000 parameters. Discover how Bayesian approaches are applied to update parameter distributions using experimental and theoretical data. Gain insights into novel mathematical frameworks for uncertainty quantification, including applications of continuum stochastic elasticity theory for deriving prior distributions and the use of polynomial approximation theory for uncertainty reduction in materials science modeling.