Communication

MARVEL PIs Michele Ceriotti, involved in Design and Discovery Projects 1 and 2 and Oleg Yazyev, involved in Design and Discovery Project 6, have been named associate professors by the ETH Board.

Physical Review Materials has collected a selection of 10 of the most-cited papers that the journal published between 2017 and 2019. Two of these papers were published in the context of the NCCR MARVEL.

A new European project with a budget of about 20 million euros, led by the Technical University of Denmark (DTU) is aiming to develop the next generation of super batteries.

We are happy to announce that Veronica Michel (ETHZ), Miriam Stuke  (UniBas) and Maria Pakhnova (MIPT, Moscow) were granted INSPIRE Potentials – MARVEL Master's Fellowships after the April 2020 call. The three women will join MARVEL labs for a 6-month Master's research project — congratulations!

After nearly 18 months of planning and programming, the team behind the new Materials Cloud Archive has unveiled a major reengineering based on the CERN-developed data technology that also drives the massive Zenodo repository. The new archive improves the user experience, permits the scaling needed to accommodate the growing number of submissions and helps moderators and developers focus on the core work of the archive—enabling the seamless sharing and dissemination of resources in computational materials science.

Density-functional theory has become a very popular and powerful approach to the calculation from first-principles of the properties of molecules and materials. In three two-hour sessions, dubbed "a great introduction to electronic structure calculations and DFT" by one Twitter user, Nicola Marzari provided a gentle introduction to the fundamentals, practical application and the capabilities and limits of the technique over Zoom. The first session maxed out at more than 500 participants before it even got started. The recordings are now available on Materials Cloud.  

Wannier90 has recently become a community code with a wide base of contributors. It has  grown significantly, gaining many novel features, an evolution that culminated in the release of a new version, a new website and a collaborative article. A 3-day school from 25 to 27 March 2020, originally meant to be held in Oxford, England, aimed to present the state-of-the-art functionalities, with a particular focus on the latest developments to new and experienced users and developers alike. The school was instead held in virtual form, saving an estimated 30 metric tons of CO2, and providing a template for future remote versions of the course.  

NCCR MARVEL Agility Plus grants are targeted at new junior PIs, particularly women, to help support either experimental or theoretical research that can be integrated into existing MARVEL projects. The grants will support a PhD student or half a postdoc between May 2020 and April 2022. The latest round of funding has now been granted to four projects covering topics ranging from machine learning in the sampling of crystal packing to topological materials with intrinsic magnetic ordering. The following projects, proposed respectively by Prof. Sereina Riniker, Dr. Emiliana Fabbri, Prof. Marta Gibert and Prof. Ana Akrap,  have been funded.   

Anatole von Lilienfeld, project leader of NCCR MARVEL's Incubator Project 2 and professor of physical chemistry at the University of Basel, was recently named editor-in-chief of a new journal called Machine Learning: Science and Technology. In an interview with PhysicsWorld, he spoke about the role that machine learning plays in science, the purpose of the new journal and how he thinks the field will develop.

Video recordings of lectures held as part of the CECAM/MARVEL "Classics in molecular and materials modeling" and the Mary Ann Mansigh conversation series are now available online on Materials Cloud.

Registrations for the 2020-2021 edition of the mathematics workshops Maths en jeu open on 6 Feb 2020. These workshops are taking place at EPFL and target girls and boys 8 to 15 years old. They are part of the equal opportunities actions of the EPFL Science outreach department supported by MARVEL.

Papers from NCCR MARVEL members Clemence Corminboeuf, Michele Ceriotti, Anatole von Lilienfeld and Teodoro Laino made up nearly half of the scientific articles included in CHIMIA's recent publication focused on Artificial Intelligence in Swiss Chemical Research.