CFN Special Colloquium

First-principles simulations are one of the greatest accelerators in the world of science and technology. To provide some context, one could mention that 30,000 papers on density-functional theory are published every year; that 12 of these are in the top-100 most-cited papers in the entire history of science, engineering, and medicine; or that the doubling in capacity every 14 months has been the underwriter of computational science for the past 30 years. I'll highlight some of my own scientific, structural, and policy perspectives on this, taking as a case study the discovery of novel two-dimensional materials and of their properties and applications. I'll then argue how the need to calculate materials properties often forces a critical evaluation of some stalwarts of condensed-matter physics: in this case, learning that phonons are just a high-temperature approximation for heat carriers, or discovering that the Boltzmann transport equation can be generalized to describe simultaneously the propagation and interference of phonon wavepackets, thus unifying the description of thermal transport in crystals and glasses. Bio: Nicola Marzari holds the chair of Theory and Simulation of Materials at the École Polytechnique Fédérale de Lausanne, where he is also the director of the Swiss National Centre for Competence in Research MARVEL, on Computational Design and Discovery of Novel Materials (2014-26). Previous tenured appointment include the Toyota Chair for Materials Engineering at the Massachusetts Institute of Technology and the first Statutory (University) Chair of Materials Modelling at the University of Oxford, where he was also the director of the Materials Modelling Laboratory. He is the current chairman of the Psi-k Charity and Board of Trustees, and holder of an Excellence Chair at the University of Bremen.