Digital infrastructures for 21st century science: computational materials discovery

Nicola Marzari1,2

1 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and
Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,
1015 Lausanne, Switzerland

2Laboratory for Materials Simulations, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland

EXTENDED ABSTRACT: Materials simulations have become powerful and widespread tools for scientific discovery and technological innovation, with billions of dollars spent worldwide every year in supporting the researchers deploying

these simulations. Applications range from nanotechnology to planetary science, from additive manufacturing to fine chemicals, from semiconducting qubits to Li- ion batteries. Against this backdrop, it is remarkable how comparatively little we plan and invest as a scientific society in developing, supporting, validating and disseminating such a successfill research paradigm. The needs and resulting benefits are many, and go from verifying and validating the quantum engines in widespread use, to optimizing their performance on complex architectures, lowering the adoption threshold by enhancing usability and reliability, and integrating data and simulation services. I will contextualize this with the ongoing worldwide efforts and our own, dedicated to developing and supporting core quantum engines, the AiiDA and AiiDAlab environments needed to provide user-friendly automates simulations, and the Materials Cloud dissemination platform for curated and raw FAIR data, and will illustrate this paradigm with examples dedicated to the broad goal of design and discovery of novel materials.

Figurel. Automated simulation workflow captured in an AiiDA directed acyclic graph.

Keywords: computational materials science, materials design and discovery

Brief Introduction of Speaker
Nicola Marzari

Huber, S.P., Zoupanos, S., Uhrin, M. et al. AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance. Sci Data 7, 300 (2020). https://doi. org/10.1038/s41597-020-00638-4 Talirz, L., Kumbhar, S., Passaro, E. et al. Materials Cloud, a platform for open computational science. Sci Data 7, 299 (2020). https://d0i.0rg/l0.1038/ s41597-020-00637-5 Nicola Marzari holds the chair of Theory and Simulation of Materials at the 百cole Polytechnique Federale de Lausanne, where he is also the director of the National Centre on Computational Design and Discovery of Novel Materials. He heads the Laboratory fbr Materials Simulations at the Paul Scherrer Institut, and holds an Excellence Chair at the University of Bremen. 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, where he was also the director of the Materials Modelling Laboratory.