NCCR MARVEL staff wins award for ground-break

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

Investigations into an enchanting class of novel supplies that would underpin next-generation digital and optoelectronic functions and quantum computing has gained a staff led by Nicola Marzari the inaugural PRACE (Partnership for Superior Computing in Europe) HPC Excellence Award. It was established to honor “probably the most distinguished initiatives and researchers within the subject 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 identified 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 – only some had been recognized experimentally.

Whereas it was clear {that a} computational strategy might assist deal with the problem of figuring out which of the a whole lot of hundreds of identified compounds might truly be exfoliated or be secure as 2D monolayers, basic points remained. How might they set up whether or not or not a crystal construction might be exfoliated? How ought to they deal with and finally carry out simulations over an intensive set of candidate supplies? How might they streamline predictions in order that they might extra reliably and robotically go from construction to property?

Marzari and his staff answered all these questions with a knowledge and computing intensive strategy, managing to slender a down a subject of 108,423 distinctive, experimentally identified inorganic compounds to simply below 2000 that might be exfoliated into novel 2D supplies. They then investigated the vibrational, digital, magnetic and topological properties of a subset of probably 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 extra research, screening for optimum efficiency in several 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 probably the most performant spin-FET transistor.

None of this may have been potential with out a novel strategy to computing and knowledge. The unique high-throughput research required the staff to carry out half 1,000,000 calculations on hundreds of various supplies, typically combining a number of codes to focus on advanced properties. Doing this by hand not solely would have required an infinite effort and appreciable human energy, however would have made it vulnerable to errors and never reproducible.

This problem drove the staff to strategy HPC in a radically new means, determining learn how to cope with these calculations robotically, robustly, and reliably, whereas preserving a completely reproducible file of the complete calculation protocols and workflows. The event of the core informatics platform of MARVEL was key: AiiDA (https://www.aiida.internet) because the infrastructure to automate, handle, persist, share and reproduce all of the advanced workflows and knowledge, and the Supplies Cloud ( to disseminate these to the neighborhood at massive. AiiDA is ready to deal with concurrently hundreds of calculations, automating the submission and management course of in addition to the retrieval and storage of the outcomes, and one can then expose the complete workflow and the uncooked and curated knowledge on the Supplies Cloud.

Notably, the staff that can share the award – all of whom had been at EPFL when the work was performed – 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 Heart and to PRACE for offering the assist and computing sources that underpinned all of the analysis.

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

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