We are pleased to send you the 47th issue of the NCCR MARVEL newsletter
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Newsletter - February 22, 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 elastic properties of superionic conductors were characterized by applying first-principles molecular dynamics with the Parrinello-Rahman method. Learn too about an alternative strategy for parametrizing intermolecular interactions. You can read about the new ELLIS program on Machine Learning for Molecule Discovery supported by MARVEL and CECAM.

We are happy to announce the return of the MARVEL Junior Seminar series, starting this Feb. 23. After conducting them first fully in person (2016-2020), and then fully online (2020-2022), we are now introducing a hybrid mode, in order to maintain in-person contacts and allow off-campus attendees to follow the seminars remotely. Also make sure to mark your calendars for Prof. Kristian Thygesen's MARVEL Distinguished Lecture on March 23!

Research highlights

Solids that are also liquids: elastic tensors of superionic materials

NCCR MARVEL researchers have applied for the first time first-principles molecular dynamics with the Parrinello-Rahman method to characterize the elastic properties of superionic conductors. Their study highlights the importance of the quasi-liquid dynamics of the Li ions in the elastic response, and showcases a significant softening of the predicted moduli compared to previous static approaches. The approach, complemented with the computation of the statistical errors, provides accurate information and reference results for the elastic constants and moduli of three benchmark oxide and sulfide solid-state electrolytes, and paves the way for a better understanding of the mechanical properties of the materials that may be used in the next generation of solid-state-battery technologies.

Graph neural network parametrized potentials describe intermolecular interactions

An ETHZ team led by Prof. Sereina Riniker, Associate Professor of Computational Chemistry at the Department of Chemistry and Applied Biosciences, has developed an alternative strategy for parametrizing intermolecular interactions. Described in the paper “Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions,” recently published in the Journal of Chemical Theory and Computation, the approach accelerates and simplifies the parametrization process of classical force fields and can take advantage of large data sets. Used in combination with machine learning-based techniques, the model allows researchers to take advantage of the best of both, and access a universal optimization toolkit combined with robust and physically constrained models.

Read MARVEL Highlights here


NCCR MARVEL, CECAM support new ELLIS program on Machine Learning for Molecule Discovery

The European Laboratory for Learning and Intelligent Systems (ELLIS) network has approved a new program on Machine Learning for Molecule Discovery, which will be represented at EPFL by Prof. Michele Ceriotti, head of the School of Engineering’s Laboratory of Computational Science and Modelling, with the support of NCCR MARVEL and the Centre Européen de Calcul Atomique et Moléculaire (CECAM).

EAIFR’s Ndengué brings experience in quantum dynamics to photocatalytic water splitting project

Prof. Steve Ndengué from the East African Institute for Fundamental Research, University of Rwanda, is working with EPFL's Prof. Nicola Marzari as part of the Junior Faculty Development programme (JFD) of EPFL-UM6P’s Excellence in Africa initiative. The JFD program is meant to foster collaboration between Africa-based young professors and EPFL professors on projects addressing African and global challenges. Ndengué and Marzari are working on a project called Embedded exact quantum dynamics for photocatalytic water splitting, meant to improve understanding of the photochemical processes that might be used in applications such as producing fuel simply from water and sunlight. This project will rely on a regional computational center located in Rwanda, supported by EPFL, to accurately simulate the dynamics of these chemical processes.

The MARVEL Junior Seminars are back!

MARVEL Junior Seminar — February 2023

Feb 23, 2023, from 12:15 until 13:30, Coviz2 (MED 2 1124), EPFL + Zoom

The MARVEL Junior Seminar series are back, now 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 50th MARVEL Junior Seminar: Taylor Baird (CECAM, EPFL) and Chiheb Ben Mahmoud (COSMO, EPFL) will present their research. The seminar will be chaired by Miriam Pougin (LSMO, EPFL).

MARVEL Distinguished Lecture

MARVEL Distinguished Lecture — Kristian Sommer Thygesen

Mar 23, 2023, from 15:00 until 16:15, Zoom

The 33rd NCCR MARVEL Distinguished Lecture will be given by Prof. Kristian Sommer Thygesen, professor computational atomic-scale materials design at the Technical University of Denmark (DTU). He will be presenting a lecture entitled: "Emergent Properties in Flatland: When One Plus One is More than Two".

EPFL Open Days

EPFL Open Days 2023

Apr 29, 2023, 10:00 until Apr 30, 2023, 17:00, EPFL

In April 2023, EPFL will once again open its doors to a large public of all ages. This is an opportunity for thousands of visitors to discover the secrets of the school through events, animations, meetings, workshops and many other surprises. MARVEL will be part of the adventure.

#NCCRWomen campaign

Meet some #NCCRWomen researchers of MARVEL

With this new MARVEL week in the #NCCRWomen campaign, meet Giovanna Lani, Marija Stojkovic and Ksenia Briling, and discover their portraits on Twitter and Instagram. 

INSPIRE Potentials

Several 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 42 fellows have been admitted.

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

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