Mathematically Enhanced Atomistic Simulation of Advanced Energy Materials2021.02.04 14:57 - Katarzyna Kuźniar
Development of efficient strategies for the rational design of materials involved in the production and storage of renewable energy is essential for accelerating the transition to a low-carbon economy. To contribute to this goal, we propose a novel workflow for assessment and optimization of battery materials. The approach effectively combines quantum and atomistic modelling/simulations, enhanced by efficient sampling, Bayesian parameterization and experimental information. It is implemented to study prospective materials for lithium and sodium batteries.