Focus Session
Discovering Novel Materials: The Convergence of HPC, HTC and Data Analytics
Event Type
Focus Session
Big Data Analytics
Extreme-Scale Computing
HPC workflows
Molecular Research
Scientific Software Development
TimeWednesday, June 27th2:15pm - 2:45pm
LocationPanorama 1
DescriptionQuantum-mechanical simulations have become massively used tools for scientific discovery and technological advancement: thanks to their predictive power they can suggest, accelerate, or support actual physical experiments. This is a far-reaching paradigm shift,
substituting the cost- and time-scales of brick-and-mortar facilities, equipment, and personnel with those, very different, of computing engines, and aiming at understanding, predicting, or designing the properties and performance of novel or complex materials and devices with computer simulations.

I will highlight how the convergence of high-performance computing, high-throughput computing, and data analytics is heralding a revolution in the effort to discover novel materials with improved properties and performance. I will in particular discuss the software infrastructure required to create, monitor, record, reproduce, and disseminate millions of complex calculations, and illustrate its power and promise with an example dedicated to the discovery of novel two-dimensional materials with outstanding electronic, optical, or topological properties.