Newsletter - September 27, 2023

Dear MARVEL'ers,

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

This month, read about how to make better electrical contacts with graphene nanoribbons. Learn too about a new software package, called koopmans, from which to obtain reliable spectral properties of molecules and materials with density functional theory.

You can read about the MARVEL Junior Retreat which took place this month in Davos, where almost 60 young researchers gathered to present their work and discuss how to improve the interaction between the research world and the industrial one. We also introduce a new page dedicated to former MARVEL members who now work in the private sector, and feature a few profiles.

Note the series of events taking place in the coming days. This Sep. 28 is of course the CECAM-MARVEL "Classics in molecular and materials modelling" event focusing on TDDFT and featuring Eberhard Gross and Angel Rubio. We'll also have an open science showcase telling the story of the Materials Cloud platform (Sep. 29), as well as MARVEL Junior Seminars on Oct. 19 and Nov. 16.

Research highlights

How to make better electrical contacts with graphene nanoribbons

A research group including MARVEL scientists has developed, studied computationally and tested a transistor based on strips of graphene with widths of only a few nanometers, thanks to a new fabrication technique that overcomes the current challenges in making electrical contacts between graphene nanoribbons and electrodes.

Tackling excited states: Koopmans functionals now available as an open-source software package

A 10-year effort has led to a theoretical framework and a software package, called koopmans, that allows to obtain reliable spectral properties of molecules and materials with density functional theory. The framework is described in a new article by MARVEL researchers at EPFL, and last month a week-long school co-organised by MARVEL in Pavia saw students learning about Koopmans functionals and trying out the code.

Read MARVEL Highlights here.

The MARVEL Junior Retreat 2023

The 2023 MARVEL junior retreat: bridges between academia and industry

The junior members of the consortium gathered in Davos from 11 to 15 September, to present their work and discuss how to improve the interaction between the research world and the industrial one.

From MARVEL to the industry

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.

Below are some of the interviews we have so far. New profile 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.

CECAM-MARVEL Classics on TDDFT

CECAM-MARVEL Classics in molecular and materials modelling: Eberhard Gross and Angel Rubio

Sep 28, 2023, from 18:00 until 20:30, Online + BCH 2103, EPFL

Eberhard Gross (Hebrew University of Jerusalem) and Angel Rubio (Max Planck Institute for the Structure and Dynamics of Matter) will give a joint lecture on "Time-dependent density functional theory (TDDFT)", in what will be the ninth event in the series "Classics in molecular and materials modelling" hosted by CECAM and MARVEL.

Open Science Showcase: the Story of Materials Cloud

Sep 29, 2023, from 12:00 until 13:00, Online + Room CE 1 5, EPFL

Come and discover Materials Cloud - a pioneering open platform from NCCR MARVEL that changes the way researchers access, share, and collaborate on computational materials science.

MARVEL Junior Seminar — October 2023

Oct 19, 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 54th MARVEL Junior Seminar: Yann Müller (Laboratory of Materials Design and Simulation - MADES, EPFL) and Edward Linscott (Laboratory of Theory and Simulation of Materials - THEOS, EPFL) will present their research.

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 of Theory and Simulation of Materials - THEOS, EPFL) will present their research.

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 47 fellows have been admitted.

The next deadline for submission is 15 October 2023. All the information is available at http://nccr-marvel.ch/inspire.

This month, you can read about the experience of Noémie Xiao Hu as Master's student and her advice for young girls interested in the field of materials science.

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