Computational Materials Modeling

The computational materials modeling department at IET-3 focuses on the development and applications of molecular-level computational methodologies for reliable and feasible simulations of energy materials. We employ quantum mechanical (DFT) as well as classical force field-based simulations, focusing on the areas of: electrochemical energy storage, energy conversion and electrocatalysis. We harness a variety of simulation and data-based methods to generate insights that are crucial for a descriptor-based selection and optimized design of electrode and electrolyte materials. Our research flow relies on the outstanding supercomputing infrastructure of the research center.