Large-scale electronic structure techniques for advanced materials characterization

The project focuses on one hand in enabling accurate large scale electronic structure simulations of novel functional materials, and on the other in applying this and various other kinds of other modeling in assisting materials characterization with the positron annihilation spectroscopy technique. Our simulations will provide a deeper understanding of structural and mechanical properties of nanomaterials, and the close collaboration between the project's modeling and experiments will help to characterize and quantify the open-volume defects seen in positron annihilation studies of technologically relevant materials.