Newsletter - July 12, 2024

Dear MARVEL'ers,

Please find below our latest newsletter, with highlights and news linked to the MARVEL community.

This month, you can read about the metallic wire CuC2, a straight-line chain which is the thinnest metallic nanowire stable at 0 K found so far. You can also learn about new mathematical techniques applied to the angle-resolved photoemission spectroscopy experimental method, in order to measure the Berry curvature — a study which could pave the way to a better understanding of topological materials.

A prerequisite for artificial intelligence in materials research is large-scale use and exchange of data on materials, which is facilitated by a broad international standard: you can read about a new extended version of the OPTIMADE standard, released by a major international collaboration including MARVEL and CECAM.

The 2024 National ORD Prize, awarded by the Swiss Academies of Arts and Sciences, is open for entries: check the application details!

Mark your calendars for the MARVEL industry day on Sep. 5, a workshop which will bring together members of industry, academia, and public research institutions to discuss areas in which computer simulations can provide important insights to industry. The workshop will include invited seminars from academic and industrial partners. More details on the program will come soon.

Finally, this month you can also meet Chiara Ricca, as part of the page dedicated to former MARVEL members who now work in the private sector.

Research highlights

A chain of copper and carbon atoms may be the thinnest metallic wire

Researchers at EPFL have employed computational tools to look for new 1-D materials that could be exfoliated from known three-dimensional crystals. Out of an initial list of over 780,000 crystals, they came up with a list of 800 1-D materials, out of which they selected the 14 best candidates - compounds that have not been synthesized as actual wires yet, but that simulations suggest as feasible. Among them is the metallic wire CuC2, a straight-line chain composed by two carbon atoms and one copper atom, the thinnest metallic nanowire stable at 0 K found so far. The article is published in ACS Nano.

A direct probe of the quantum geometry of materials

MARVEL scientists at the University of Fribourg have devised new mathematical techniques and applied them to an experimental method called angle-resolved photoemission spectroscopy (ARPES) to measure the Berry curvature, a particular way by which the laws of quantum mechanics interact with the electronic structure of a material and dictate the possible behavior of its electrons. So far this fundamental quantum geometrical property can only be measured indirectly. The study, published in Science Advances, could pave the way to a better understanding of topological materials.

International collaboration lays the foundation for future AI for materials

Artificial intelligence (AI) is accelerating the development of new materials. A prerequisite for AI in materials research is large-scale use and exchange of data on materials, which is facilitated by a broad international standard. A major international collaboration including MARVEL and CECAM now presents an extended version of the OPTIMADE standard.

Read MARVEL Highlights here.

Open Research Data prize

The 2024 National ORD Prize by the Swiss Academies of Arts and Sciences is open for entries

Since 2023, the Academies of Sciences Switzerland have been awarding the National Prize for Open Research Data (ORD Prize). This is part of the Action Plan "Open Research Data" implemented by the Academies as part of the National Strategy for Open Research Data. MARVEL Director Nicola Marzari, with his team, was among the four researchers who received a special acknowledgement from the jury at the first edition. Applications for the 2024 edition are open until 31 July 2024. Consider your participation.

MARVEL seminar: "Designing excited states for energy and quantum-information applications" (Felipe H. da Jornada)

Jul 15, 2024, from 11:00 until 12:00, MED 2 1124 (Coviz2), EPFL

This MARVEL seminar will be given by Felipe H. da Jornada, Assistant Professor at Stanford University (CA, USA). He will be giving a presentation entitled: "Designing excited states for energy and quantum-information applications".

Many former members of our consortium have moved to the industry after working as PhD students or postdocs in one of the MARVEL laboratories. From ICT to energy, from chemical engineering to automotive, several industry sectors value the skills and competences that can be developed doing research on computational materials science. In a dedicated page of the MARVEL website, we talk to some former MARVEL members who are now working in the private sector, to know more about their experience and the advice they have for younger researchers who are interested in careers beyond academia.

This month, read the story of Chiara Ricca, formerly in the group of Ulrich Aschauer at the University of Bern, and now with the chemical multinational company Dow.

This profile joins the 4 interviews below which have been featured previously. New profiles will be added regularly:

Leopold Talirz, formerly with Berend Smit's laboratory at EPFL, is now Senior Software Engineer in the Azure Quantum team at Microsoft.
Giulia Mangione worked in Clémence Corminboeuf’s group at EPFL, and is now Design Tech Lead at Stellantis.
Leonid Kahle was a PhD and then postdoc in Nicola Marzari's lab, and now works for Materials Design Inc,a company specializing in atomistic simulation software.
Sandip De worked with Michele Ceriotti at EPFL from 2015 to 2018, and now leads a team working on quantum mechanical simulation at BASF.

Industry Day

MARVEL Industry Day @Empa

Sep 05, 2024, from 9:00 until 17:00, Empa-Akademie, Dübendorf

The MARVEL Industry Day will take place on September 5, 2024 at the Empa-Akademie in Dübendorf. The day-long workshop will bring together members of industry, academia, and public research institutions to discuss areas in which computer simulations can provide important insights to industry. The workshop will include invited seminars from academic and industrial partners. Save the date. More information will come soon.

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