Newsletter - November 15, 2023

Dear MARVEL'ers,

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

This month, read about how the EuCd2As2 compound — long thought to be a Weyl semi-metal — has now be found to be a magnetic semiconductor instead. You can find out too about very robust and reliable algorithms that standardize and automatize the process of obtaining Wannier functions for a given material.

You can read about a Nature collection of personal stories of women scientists in computing, about the field’s various cultures, the gender biases in technology and possible solutions — featuring member of the SNSF MARVEL Review Panel Shobhana Narasimhan.

Congratulations to Michele Simoncelli, who won the Swiss Physical Society award in computational physics!

We introduce Michael Herbst who joined MARVEL this year as a new PI. You can also meet Sandip De, as part of the new page dedicated to former MARVEL members who now work in the private sector.

Finally, mark your calendars for the MARVEL Junior Seminar this week!

Research highlights

The semi-metal that wasn’t there

Scientists have been looking for real-world examples of Weyl semi-metals, that are topological materials with unique transport, optical and thermoelectric behavior. Many computational and experimental papers had described a compound of europium, cadmium and arsenic, EuCd2As2, as a Weyl semi-metal. But a new study just published by an international research team led by MARVEL’s Ana Akrap has found that it is instead a magnetic semiconductor.

Automated, bespoke Wannier functions for all materials

Two newly-released articles by MARVEL members Junfeng Qiao, Giovanni Pizzi and Nicola Marzari provide scientists with very robust and reliable algorithms that standardize and automatize the process of obtaining Wannier functions for a given material, a much used tool for computational condensed matter physics and materials science. To validate their algorithms, the scientists first chose four or five typical materials to explain how the methods work and reproduce what chemists would already guess about the materials. Then they stress-tested these algorithms on a larger set of materials to collect statistics and compare to previous approaches.

Read MARVEL Highlights here.

The gender gap in computing

The gender gap in computing: Shobhana Narasimhan featured in Nature for the Ada Lovelace Day

On the Ada Lovelace Day, which every year celebrates and raises awareness of the contributions of women to STEM fields, Nature asked six women in computer science and technology reflect on their experiences in the field. One of them is Shobhana Narasimhan, a professor at the Jawaharlal Nehru Centre for Advanced Scientific Research in Bengaluru, India and a member of the SNSF's MARVEL Review Panel.

Michele Simoncelli wins the SPS Award in Computational Physics

The award recognizes the contributions “to a modern theory of thermal transport in solids” from his PhD research supervised by Nicola Marzari.

The rigorous mathematician at the service of material science

Michael Herbst is a newly arrived tenure track professor with a joint affiliation between EPFL’s School of Engineering and School of Basic Sciences. He has joined MARVEL at the beginning of year 10, in May 2023, where he is a group leader in the Pillar 3, on Digital Infrastructure of Open Simulations and Data. His desire is to bridge mathematics and materials science with numerical models.

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 new 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 Sandip De, who worked with Michele Ceriotti at EPFL from 2015 to 2018, and now leads a team working on quantum mechanical simulation at BASF.

This profile joins the 3 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.

Join the MARVEL Members and Alumni LinkedIn page!

We want to give a second life to the "NCCR MARVEL Members and Alumni" LinkedIn group following the demand of previous members. It is meant to keep in touch with our fellow MARVEL colleagues and friends. This is a private group and either you received an invitation, or your membership has to be confirmed by our administrators. Then feel free to post job positions, ideas of collaborations, networking events. Let's activate our community!

>> https://www.linkedin.com/groups/8825865

MARVEL Junior Seminars

MARVEL Junior Seminar — November 2023

Nov 16, 2023, from 12:15 until 13:15, Coviz2 (MED 2 1124), EPFL + Zoom

The MARVEL Junior Seminar series is held in hybrid mode, in order to maintain in-person contacts and allow off-campus attendees to follow the seminars remotely! The MARVEL Junior Seminars aim to intensify interactions between the MARVEL Junior scientists belonging to different research groups. We are pleased to propose the 55th MARVEL Junior Seminar: Serena Nasrallah (Uni Fribourg and TU Vienna) and Iurii Timrov (Laboratory for Materials Simulations, PSI) will present their research. The seminar will be chaired by Sanggyu Chong (Laboratory of computational science and modelling EPFL).

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