Our society is facing unprecedented global challenges including the need for affordable and environmentally responsible primary energy, carbon-neutral processes for key materials such as steel, clean and safe transportation, and a myriad of products including food and healthcare. Meeting these challenges requires the most powerful tools ever created by human ingenuity: high-performance computing combined with advanced simulation software built on solid theoretical physical and chemical foundations.

This webinar will highlight these points with examples from metal alloys related to the safety of nuclear power reactors, materials for advanced batteries, and processes for CO2 capture. Examples of scalability in single and multi-node for larger input sizes will be shared using applications, VASP and LAMMPS. A perspective on future developments in multi-scale modeling combined with data-driven machine learning approaches will conclude this webinar.