Communication

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.

We are happy to announce that Dune André (Ecole Normale Supérieure, Paris) and Yuting Chen (ETHZ) were granted INSPIRE Potentials – MARVEL Master's Fellowships after the October 2019 call. The two women will join MARVEL labs for a 6-month Master's research project — congratulations!

MARVEL and EPFL's Science Outreach Department are pleased to announce three equal opportunity initiatives targeting girls and boys 7 to 13 years old. One science workshop on materials and two camps on materials and chemistry supported by MARVEL will take place at EPFL in 2020. Registrations are open and fill up quickly.

NCCR MARVEL director Nicola Marzari has once again been named to the Web of Science Group’s annual list of Highly Cited Researchers. Now in its sixth year, the citation analysis identifies influential researchers as determined by their peers around the globe.

Professor Clémence Corminboeuf, head of the Laboratory for Computational Molecular Design at EPFL and part of MARVEL’s Executive Committee, has been interviewed as part of  “100 Women and Thousands More,” a campaign aiming to show young people – especially girls – the wide range of exciting paths taken by women living in French- and Italian-speaking Switzerland and neighboring France. Most of the women interviewed completed training or pursued careers in fields considered “male” and such career choices are often seen as exceptions to the norm. The multi-partner campaign aims to do away with this misconception by providing role models and challenging prevailing stereotypes.  

I am very sorry to report that Alexey Soluyanov passed away on Oct 26, in St. Petersburg. Alexey was a wonderful human being, and a bright and dedicated colleague, and we will miss him tremendously.At this time our thoughts are with his family, and all who knew and loved him; our only consolation is that his remarkable scientific contributions will continue to inspire our entire community for years to come.You can read on some of his fascinating work here, for the Nature 2015 prediction of Type II Dirac fermions well before experiments could confirm them, or here, for the 2019 Science prediction of novel 1D topological phases. More on his life and work is also on the website of the University of Zurich.We'll miss you very much, Alexey; and thanks a lot for all that you have given us.Nicola Marzari