In the framework of its 200th anniversary, the University of Liège was hosting an industry academia day, on the simulation of advanced materials properties, on the 16th of May 2018.

The past 20 years have seen Density Functional Theory and related electronic structure approaches bloom as a universal and reliable tool to predict materials properties.

One can now carry out virtual digital campaigns to filter materials and tailor them to specific application needs (e.g. to find novel transparent conducting materials for touch screens, or piezoelectrics without toxic elements). These high-throughput searches can cover both known and hypothetical materials, and are limited only by our imagination. Read more…