Computational materials design

Many “green” applications are not so “green” inside. Some of the key materials in batteries or in permanent magnets, which are a main part of the electric power generators in windmills and electric transportation contain hazardous materials which provide large ecological and economic. In our research, we look for alternative materials using a bottom-up approach and make use of computational design.
Our methods are based on quantum mechanical simulations using ab initio electronic structure calculations, which we combine with spin dynamics simulations to capture the thermodynamics of the materials’ properties.

To accelerate the search and reach out for currently unknown materials we perform high throughput studies. Combinations of the quantum-mechanical methods with artificial intelligence and machine learning algorithms are used to identify novel materials for organic electrodes or rare earth-free permanent magnets.

Read more about the research on the research group's own page.