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.