In the framework of its 200th anniversary, the University of Liège is 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.

Presentations from key players on the international scene of applied materials simulation will stimulate an important debate about the future of virtual labs. These approaches will enable the selection and creation of novel materials for advanced applications in Chemistry, Coatings, Functional Materials, Energy and Lighting, and more. The workshop’s focus will be on microscopic, atomistic, and first principles approaches, but also extend to indispensable multi-scale and multi-physics techniques, bridging meso-scale complexity to continuum modeling and finite element methods.

The industry day will be articulated around two main themes and a discussion panel ending the morning sessions:

  • Research synergy between academic and industrial R&D for atomistic and quantum simulation software: how can cutting edge research find users who don’t know it exists, and how can users respond with needs which may not align with science priorities?
  • Constructive feedback between higher education and industry in Materials Science (broadly Physics, Chemistry and Engineering): the adequacy of University masters programs to industry needs, and the agility of industrial partners in the uptake of highly qualified Masters and PhD students. Both remain quite shy in materials simulation compared to traditional fields such as engineering or chemical processing.
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