Abstract:
Materials are at the core of our technological advances, and are needed to address
many of our societal challenges: from energy to information, from food to medicine.
I'll highlight the great strides made in last few years in the design and discovery
of novel materials, where computational simulations can now precede,
streamline, or accelerate experiments. This acceleration is driven by the
central paradigm of computational science (doubling performance every 14 months),
combined with powerful and predictive quantum simulation techniques,
and by the convergence of data mining and machine learning towards
materials simulations. I'll also underscore the IT requirements needed
to perform calculations in a reproducible, shareable, high-throughput mode,
highlighting applications to novel two-dimensional materials and
solid-state Li-ion conductors.