Multiscale Modelling and Simulation of Advanced Battery Materials
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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 the 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.