Time: 10:05 a.m.
Place: ICAMS Advanced Discussions 2016, Bochum, Germany
Nicola Marzari, EPFL, Lausanne, Switzerland
Quantum-mechanical simulations are heralding a revolution in our capabilities to understand, predict, and design materials for optimal properties and performance, at a time when the need for novel materials is becoming ever more urgent. Since they are performed without any experimental input or parameter they can streamline, accelerate, or replace actual physical experiments. This is a far-reaching paradigm shift, substituting the cost- and time-scaling of brick-and-mortar facilities, equipment, and personnel with those, very different, of computing engines.
Nevertheless, computational science remains anchored to a renaissance model of individual artisans gathered in a workshop, under the guidance of an established practitioner. Great benefits could follow from rethinking such model, while adopting concepts and tools from computer science for the automation, management, preservation, analytics, and dissemination of these computational efforts.
I will offer my perspective on the current state-of-the-art in the field, its power and limitations, and the role and opportunities of high-throughput computing (HTC, rather than HPC), of open-source codes and workflows, and of big data available on demand.