Abstract: Computational science has benefited for many decades from the
algorithms and the hardware that have made it one of the greatest
accelerators of research, with results and impact that run deep in
scientific discovery and technological innovation. This is particularly
true for first-principles simulations, that address directly the quantum
mechanics of interacting electrons and nuclei, and that have become one
of the most widely used and widely misused tool in research.
I'll first illustrate the key challenges and opportunities that this new
kind of science faces: 1) of predictive accuracy, with simulations able
to capture faithfully the quantum nature of electrons and nuclei; 2) of
realistic complexity, aiming to describe ever more realistic systems;
and 3) of materials informatics, leveraging the disruptive capabilities
of machine learning and data mining, quantum computing, and artificial
intelligence.
I'll then highlight some of the key efforts we are targeting: addressing
the electronic structure of compounds with strongly localized electrons,
developing mesoscopic equations and formulations that bring atomistic
and quantum precision to the macroscopic scale, and delivering automated
capabilities that can be externalized and then orchestrated by human and
not-so-human players.
Some case studies will cover the design and discovery of materials for
energy (Li-ion cathodes and solid-state conductors) and materials for
information-and-communication technologies (2D and 1D materials,
topological insulators, and superconductors)
Bio: Nicola Marzari holds the chair of Theory and Simulation of
Materials at the École Polytechnique Fédérale de Lausanne (Switzerland),
where he is also the director of the National Centre on Computational
Design and Discovery of Novel Materials. He heads the Laboratory for
Materials Simulations at the Paul Scherrer Institut (Switzerland) and
holds an Excellence Chair at the University of Bremen (Germany).
Previous tenured appointments include the Toyota Chair for Materials
Processing at the Massachusetts Institute of Technology, and the first
Statutory (i.e., University) Chair of Materials Modelling at the
University of Oxford (UK), where he was also the director of the
Materials Modelling Laboratory. He holds a PhD in Physics from the
University of Cambridge (UK), and a Laurea in Physics from the
University of Trieste (Italy).
