Mathematically Enhanced Atomistic Simulation of Advanced Energy Materials

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.