We are pleased to send you the 63rd issue of the NCCR MARVEL newsletter
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Newsletter - December 19, 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 a method for a large-scale screening of potential materials to be used in a nuclear fusion divertor, a component that has to withstand extreme heat and a bombardment of particles. 

You can also follow the team of the Open Software Services for Classrooms and Research project (OSSCAR) to learn how to create custom widgets and extensions that can be used in interactive notebooks to teach computational materials science.

Congratulations to MARVEL group leader and Executive Committee member Michele Ceriotti, who is the recipient of the prestigious E. Bright Wilson Prize delivered by Harvard!

Mark your calendars for the exciting series of events MARVEL will be organizing in the next few months. On Jan 27 is a new edition of the CECAM-MARVEL Classics in molecular and materials modelling, which will be focused on Quantum Monte Carlo, with David Ceperley and Claudia Filippi. We will have two new MARVEL Distinguished Lectures, with Gerbrand Ceder (UC Berkeley) on Jan 30 and Alexandre Tkatchenko (University of Luxembourg) on March 6.  Also, as part of the CECAM-MARVEL Mary Ann Mansigh Conversation series, the next event will address science and diplomacy (Feb 28).

And finally, we wish you all a joyful and wonderful holiday season. We hope that you have a great start of the winter and wish you all the best for a MARVEL'ous new year 2025! 

Research highlights

In search of the perfect materials for fusion reactors

Can theory and computation methods help the search for the best divertor material and thus contribute to making fusion a reality? Scientists in Nicola Marzari’s MARVEL laboratory at EPFL decided to answer the question, and in a new article they present a method for a large-scale screening of potential materials to be used in a nuclear fusion divertor, a component that has to withstand extreme heat and a bombardment of particles. The shortlist of the most promising materials contains tungsten, that has been chosen for the ITER reactor, together with other options that may be considered for future reactors.

New widgets and extensions expand the OSSCAR platform for educational notebooks in materials science

In a new article published in Computer Physics Communications, the team of the Open Software Services for Classrooms and Research project (OSSCAR) describes how to create custom widgets and extensions that can be used in interactive notebooks to teach computational materials science. The article also introduces two new entries in OSSCAR: a widget to display an interactive periodic table that allows users to group elements into different states, and one to plot and visualize electronic band structures and density of states.

Read MARVEL Highlights here

Award

Michele Ceriotti wins the E. Bright Wilson Prize

On December 4, the EPFL professor and MARVEL member received the prestigious prize, awarded annually since 1983 by Harvard University to distinguished chemists. On  the occasion he delivered a lecture entitled "Machine learning for chemistry: between physics and scaling", where he provided an overview of the progress that has been made combining these two philosophies, using data-driven techniques to build surrogate models of the quantum mechanical behavior of atoms, enabling "bottom-up" simulations that reveal the behavior of matter in realistic conditions with uncompromising accuracy.

CECAM-MARVEL Classics

CECAM-MARVEL Classics in molecular and materials modelling: David Ceperley and Claudia Filippi

Jan 27, 2025, from 15:00 until 17:30, Online + BCH 2103, EPFL

David Ceperley (University of Illinois Urbana-Champaign, USA) and Claudia Filippi (University of Twente, NL) will give a joint lecture on "Quantum Monte Carlo, in what will be the 11th event in the series "Classics in molecular and materials modelling" hosted by CECAM and MARVEL.

Upcoming MARVEL Distinguished Lectures

MARVEL Distinguished Lecture — Gerbrand Ceder

Jan 30, 2025, from 15:00 until 16:15, Zoom + MED 2 1124 (EPFL)

The 39th NCCR MARVEL Distinguished Lecture will be given by Prof. Gerbrand Ceder (University of California, Berkeley). 

MARVEL Distinguished Lecture — Alexandre Tkatchenko

Mar 06, 2025, from 16:00 until 17:15, Zoom + MED 2 1124 (EPFL)

The 39th NCCR MARVEL Distinguished Lecture will be given by Prof. Alexandre Tkatchenko, University of Luxembourg. He will be presenting a lecture entitled: "AI-Driven Fully Quantum Biomolecular Simulations".

CECAM-MARVEL Mary Ann Mansigh conversation

CECAM-MARVEL Mary Ann Mansigh series: Science and diplomacy

Feb 28, 2025, from 10:00 until 12:30, BCH2103, EPFL + online

CECAM and MARVEL present a new event in our Mary Ann Mansigh Conversation series. In these complex times, we believe that the theme of Science and Diplomacy is of utmost relevance. We plan to address it from points of view that include education and scientific exchange in developing countries, the potential of computational science as a facilitator for diplomacy, actions of international institutions promoting peace and disarmament, and the management of cooperative research infrastructures in problematic areas.

Equal opportunities

INSPIRE Potentials – MARVEL Master's Fellowships (12'000 CHF) in computational materials science, electronic-structure simulations, machine learning and big-data are available to outstanding women researchers for 6-month stays in research groups belonging to the NCCR MARVEL. In a field of science where women are still strongly underrepresented, the INSPIRE Potentials – MARVEL Master's Fellowships aim to support excellent female students in their Master's thesis projects, while giving them access to outstanding research facilities and environments. Already 54 fellows have been admitted.

The next deadline for submission is 15 April 2025. All the information is available at http://nccr-marvel.ch/inspire.

This month, you can read about the experience of Hela Mhiri.

Equal opportunity activities for young girls and boys in 2025

MARVEL and EPFL's Science Outreach Department are pleased to announce equal opportunity initiatives targeting girls and boys. Registration for the science workshop Diamants, alu, caoutchouc, ils sont fous ces matériaux (girls 7-10 years old) and for the Coding club des filles in the French part of Switzerland have opened on 3 December 2024 and fill up quickly. Those for the summer camps in chemistry and on materials science will open in spring 2025.

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