NCCR MARVEL workforce wins award for ground-break

picture: The analysis was featured on the quilt of Nature Nanotechnology when it was first printed.
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Credit score: Nature Nanotechnology

Investigations into a captivating class of novel supplies that would underpin next-generation digital and optoelectronic functions and quantum computing has gained a workforce led by Nicola Marzari the inaugural PRACE (Partnership for Superior Computing in Europe) HPC Excellence Award. It was established to honor “essentially the most distinguished tasks and researchers within the discipline of high-performance computing.”

The award-winning analysis was initially described within the 2018 Nature Nanotechnology article “Two-dimensional supplies from high-throughput computational exfoliation of experimentally recognized compounds,” whose purpose was to speed up supplies discovery: whereas Nobel-prize successful work producing and characterizing graphene had moved 2D supplies from principle to actuality some 15 years prior, progress in figuring out novel 2D supplies was gradual – just a few had been recognized experimentally.

Whereas it was clear {that a} computational method may assist sort out the problem of figuring out which of the tons of of 1000’s of recognized compounds may truly be exfoliated or be steady as 2D monolayers, elementary points remained. How may they set up whether or not or not a crystal construction might be exfoliated? How ought to they deal with and ultimately carry out simulations over an intensive set of candidate supplies? How may they streamline predictions in order that they’d extra reliably and robotically go from construction to property?

Marzari and his workforce answered all these questions with an information and computing intensive method, managing to slender a down a discipline of 108,423 distinctive, experimentally recognized inorganic compounds to simply beneath 2000 that might be exfoliated into novel 2D supplies. They then investigated the vibrational, digital, magnetic and topological properties of a subset of essentially the most attention-grabbing 258 compounds, figuring out novel magnetic supplies, half-metals, and half-semiconductors. The richness of this portfolio was then explored in additional than a dozen further research, screening for optimum efficiency in numerous functions, from digital transport, to superconductivity, to band topology. This led to the invention of the primary ever Kane-Mele topological insulator, to the fabric with largest superconducting temperature in 2D, and essentially the most performant spin-FET transistor.

None of this could have been potential with no novel method to computing and knowledge. The unique high-throughput examine required the workforce to carry out half 1,000,000 calculations on 1000’s of various supplies, typically combining a number of codes to focus on complicated properties. Doing this by hand not solely would have required an infinite effort and appreciable human energy, however would have made it susceptible to errors and never reproducible.

This problem drove the workforce to method HPC in a radically new manner, determining the way to take care of these calculations robotically, robustly, and reliably, whereas preserving a completely reproducible document of your entire calculation protocols and workflows. The event of the core informatics platform of MARVEL was key: AiiDA (https://www.aiida.web) because the infrastructure to automate, handle, persist, share and reproduce all of the complicated workflows and knowledge, and the Supplies Cloud ( to disseminate these to the group at massive. AiiDA is ready to deal with concurrently 1000’s of calculations, automating the submission and management course of in addition to the retrieval and storage of the outcomes, and one can then expose your entire workflow and the uncooked and curated knowledge on the Supplies Cloud.

Notably, the workforce that can share the award – all of whom have been at EPFL when the work was accomplished – has now moved to impartial positions worldwide: Nicolas Mounet, analysis scientist at CERN; Marco Gibertini, assistant professor on the College of Modena and Reggio Emilia; Philippe Schwaller, assistant professor at EPFL, Davide Campi, assistant professor on the College of Milan-Bicocca; Andrius Merkys, researcher at Vilnius College; Antimo Marrazzo, junior assistant professor on the College of Trieste; Thibault Sohier, researcher at CNRS, Laboratoire Charles Coulomb; Ivano E. Castelli, affiliate professor on the Technical College of Denmark; Andrea Cepellotti, analysis scientist at Harvard College; Giovanni Pizzi, senior scientist at EPFL and group chief at PSI, and Nicola Marzari at EPFL. And naturally they’re all very grateful to the Swiss Nationwide Supercomputing Middle and to PRACE for offering the assist and computing assets that underpinned all of the analysis.

The prize will likely be offered at PASC22held from the 27 to the 29 of June 2022 in Basel, Switzerland.

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