We are pleased to send you the 31st issue of the NCCR MARVEL newsletter!
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Newsletter - January 29, 2021

Dear MARVEL'ers,

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

This month, read about Machine Learning models that can predict properties beyond the interactions between atoms. You can read too about the successful partnership between MARVEL and the Swiss National Supercomputing Centre CSCS.

For your agendas, take note of the upcoming MARVEL Distinguished Lectures, which will feature Jens Nørskov, Kristin Persson and Georg Kresse in February, April and May, respectively. Furthermore, David Vanderbilt and Raffaele Resta will be the next guests in the CECAM-MARVEL series "Classics in molecular and materials modelling" in March. Note too, the next MARVEL Junior Seminar on February 5.

We hope that you enjoy the winter and wish you all the best for the beginning of this new year!

Highlight

Machine-learning models of matter beyond interatomic potentials

The combination of electronic structure calculations and machine learning (ML) techniques has become commonplace in atomistic modelling—ML interatomic potentials, for example, can now describe the potential energy surface of a material across many phases, including a wide range of defects. Looking ahead, however, it is the calculation of ML models that can predict properties beyond the interactions between atoms that might eventually allow integrated machine learning models to replace costly electronic structure calculations entirely. In the paper Learning the electronic density of states in condensed matter, recently published in Physical Review B, researchers led by Michele Ceriotti, head of EPFL’s Laboratory of Computational Science and Modelling, have taken a step in that direction with a new ML framework for predicting the electronic density of states (DOS). The technique has already been applied to understand electronic transitions in dense amorphous silicon, in a paper that came out in Nature today. 

Read MARVEL Highlights here.

Feature story

MARVEL and CSCS: a partnership built for exa-scale computing in materials science

The NCCR MARVEL has ‘Materials’ revolution’ in its name for a reason: it seeks to radically transform and accelerate the process of materials discovery and design. It seeks to do this by taking a computational approach, built on a platform of database-driven, high-throughput quantum simulations: if we could compute the properties of every material using electronic structure calculations, and if we could use that information to screen big databases for materials with just the right characteristics for a given purpose — then that would put us at an enormous advantage in the search for new and better materials, avoiding much of the trial and error that comes with experiments in the lab. Such a project requires robust computer resources. For one, the sort of calculations that MARVEL research relies on take a lot of computing time and data storage; as those calculations get ever more sophisticated, demands on computing power will only grow. For another, to turn the MARVEL project into a true revolution, computer resources must be organised in such a way that they can serve as a platform for the broader materials science community.

MARVEL Junior Seminar

MARVEL Junior Seminar — February 2021

Feb 05, 2021, from 14:00 until 15:15, Zoom

The MARVEL Junior Seminar series is continuing in videoconferencing mode. We are therefore pleased to propose the 39th MARVEL Junior Seminar: Jigyasa Nigam (COSMO, EPFL) and Samuel Poncé (THEOS, EPFL) will present their research. The seminar will be chaired by Kristians Cernevics (C3MP, EPFL). 

Upcoming MARVEL Distinguished Lectures

Norskov Persson Kresse

MARVEL Distinguished Lecture — Jens K. Nørskov

Feb 18, 2021, from 15:00 until 16:15, Zoom

The 22nd NCCR MARVEL Distinguished Lecture will be given by Prof. Jens K. Nørskov, Professor of physics at the Technical University of Denmark (DTU), on "Catalysis for sustainable production of fuels and chemicals".

MARVEL Distinguished Lecture — Kristin Persson

Apr 27, 2021, from 17:00 until 18:15, Zoom

The 23rd NCCR MARVEL Distinguished Lecture will be given by Prof. Kristin Persson, Professor of Materials Science and Engineering at the University of California Berkeley (USA) on "The Era of Data-Driven Materials Innovation and Design".

MARVEL Distinguished Lecture — Georg Kresse

May 18, 2021, from 15:00 until 16:15, Zoom

The 24th NCCR MARVEL Distinguished Lecture will be given by Prof. Georg Kresse, Professor of Computational Materials Physics at the University of Vienna – with a talk entitled: "Finite temperature properties with first principles accuracy, is machine learning the way to go?"

CECAM-MARVEL Classics

CECAM-MARVEL Classics in molecular and materials modelling: David Vanderbilt and Raffaele Resta

Mar 23, 2021, from 15:00 until 17:45, Online

David Vanderbilt (Rutgers University) and Raffaele Resta (IOM-CNR Democritos, Trieste) will give a joint lecture on "Berry phases in condensed matter physics", in what will be the third event in the series "Classics in molecular and materials modelling" hosted by CECAM and MARVEL.

Other events

CECAM's Mixed-Gen series

CECAM has imagined a series of on-line sessions to enable simulators young in years or at heart to meet and discuss in these unusual times. The main goal is to provide a venue for PhD students and young researchers to share their work, get expert feedback and have an opportunity to strengthen their scientific relations within the community. In each session, an experienced scientist presents an advanced topic in different areas of simulation and modelling, followed by two young members of the community describing their work in the same area. This is followed by a virtual poster session where more PhD students and researchers in their first post-doc present pertinent projects to the session’s speaker and other expert guests that will join to interact and share their thoughts on exciting new science.

The next session March 4, devoted to Active Matter, will feature Juila Yeomans (University of Oxford).

Full program: https://www.cecam.org/mixedgen

Fix the leaky pipeline!

Mar 16, 2021, from 9:00 until 9:00, Online

Fix the leaky pipeline! — Kick off event 2021 — Save the date!!! Tuesday, 16 March 2021 — online.

INSPIRE Potentials Master's Fellowships

Read Miriam Stuke's testimonial.

The INSPIRE Potentials – MARVEL Master's Fellowships are developed to empower excellent female students to pursue a career in a field of science where women are still strongly underrepresented. They consist of a 6-month 12'000 CHF fellowship (+ 500 CHF for travel + separate coverage of tuition fees and medical insurance (for non EU participants)). The yearly application deadlines are on 15 April and 15 October.

To extend publicity and to encourage more female students to apply, we count on you to broadcast this information. All the information is available on http://nccr-marvel.ch/inspire.

Open Position

MARVEL Junior Seminar — October 2021

Oct 08, 2021, from 14:00 until 15:15, Zoom

The MARVEL Junior Seminar series is continuing in videoconferencing mode. We are therefore pleased to propose the 44th MARVEL Junior Seminar: Tommaso Chiarotti (EPFL) and Tomáš Bzdušek (University of Zurich) will present their research.

Psi-k conference

Aug 22, 2022, 13:00 until Aug 25, 2022, 18:00, SwissTech Convention Center, EPFL

IMPORTANT NOTICE: After first postponing the Psi-k 2020 conference to 2021, we have decided that it would still not be possible to host a successful event in person that year. Rather than hold the conference online, we feel strongly that it is worth waiting a little bit longer in order to be able to meet safely in person, as originally planned.Therefore, we now announce that the conference will be postponed by another year, to August 22-25, 2022, preserving the same format and symposia.Thank you for your understanding and we look forward to meeting you in 2022!Note: the Volker Heine Young Investigator Award ceremony will be held at a separate event in September 2021.

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