We are pleased to send you the 51st issue of the NCCR MARVEL newsletter
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Newsletter - August 31, 2023

Dear MARVEL'ers,

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

This month, read about a theoretical breakthrough in thermoelectric material to better harness waste heat for sustainable energy. Learn too about a new computational framework that helps screen large numbers of Covalent Organic Frameworks (COFs) in a fast and efficient way, to pre-select the best candidates for specific photocatalytic applications, such as water splitting. You can also read about the Materials Cloud database greatly expanding its collection of 2D materials.

A feature story discusses whether quantum computers can be the key to more natural and efficient modelling of materials, introducing the MARVEL project "Quantum Simulations — Leveraging Quantum Computers and Algorithms for Materials Discovery" and its new PI Prof. Zoë Holmes.

In other news this month, congratulations to Ana Akrap for winning the Ludwig-Genzel-Prize 2023 for her contributions to the physics of quantum materials obtained via infrared spectroscopy!

Mark your calendars for a new CECAM-MARVEL "Classics in molecular and materials modelling" event focusing on TDDFT and featuring Eberhard Gross and Angel Rubio (Sep. 28). Note too the next MARVEL Junior Seminar on Sep. 21.

Research highlights

A compass to explore covalent organic frameworks in search of good photocatalysts.

A new study by Berend Smit’s group at EPFL introduces a new computational framework that allows to screen large numbers of Covalent Organic Frameworks (COFs) in a fast and efficient way, to pre-select the best candidates for specific photocatalytic applications, such as water splitting. Starting from a set of 419 COFs for which there are reported experiments, the workflow allowed the selection of 13 candidate materials for water splitting. 

Computational Model Paves the Way for More Efficient Energy Systems

EPFL researchers make theoretical breakthrough in thermoelectric material to better harness waste heat for sustainable energy.

Over 3,000 bidimensional materials are now in the Materials Cloud database

The collection of 2D materials, first initiated  in 2018, has been expanded with 1,252 new monolayers that could be exfoliated from existing tridimensional structures.

Read MARVEL Highlights here

Feature story

Can quantum computers be the key to more natural and efficient modelling of materials?

Quantum computing holds great promises for computational material science. A new project added to NCCR MARVEL at the beginning of Phase III wants to explore the potential of the current generation of hybrid systems - that combine a classical machine with a quantum one – for the simulation of electronic structures. Project leader Giuseppe Carleo explains how the group will develop new algorithms and novel machine learning strategies to run on these machines and improve the accuracy of current modelling methods. “The classical part does the heavy lifting and brings you very close to the exact solution," he explains, "and then you hope the quantum part gives you the extra step to reach the final accuracy".

Introducing Prof. Holmes

Zoë Holmes adds expertise in quantum machine learning and an open-minded approach to the field to MARVEL’s phase 3

A recently-appointed Tenure Track Assistant Professor at EPFL, where she leads the Laboratory of Quantum Information and Computation, Zoë Holmes joined NCCR MARVEL in the spring of 2023 and now contributes to the Pillar on Quantum Simulations led by Giuseppe Carleo.

News

Ana Akrap receives the Ludwig-Genzel-Prize 2023

The University of Fribourg professor was awarded the prestigious recognition for her contributions to the physics of quantum materials obtained via infrared spectroscopy. 

Through the glass: predicting the thermal conductivity of glassy insulators from first principles

A  SNSF-funded study by MARVEL authors opens new doors for optimizing and comprehending the behavior of glassy thermal insulators

MARVEL scientists join the 2023 edition of ASESMA in Kigali

The African School on Electronics Structure Methods and Applications is taking place in the Rwandan capital from 12 to 23 June, and features several speakers from MARVEL.

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.

MARVEL Junior Seminar

MARVEL Junior Seminar — September 2023

Sep 21, 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 53rd MARVEL Junior Seminar: Sanggyu Chong (Laboratory of Computational Science and Modeling - COSMO, EPFL) and Martin Uhrin (Laboratory of Theory and Simulation of Materials - THEOS, EPFL) will present their research. The seminar will be chaired by Virginie de Mestral (Integrated Systems Lab., ETHZ).

Welcome to new INSPIRE Potentials fellows!

Five new INSPIRE Potentials fellows will join MARVEL for their Master's research projects

We are happy to announce that Jente Clarysse (ETHZ), Anna Paulish (EPFL), Ayesha Ulde (IITM, India), Laura Mismetti (EPFL) and Aude Maier (EPFL) were granted INSPIRE Potentials – MARVEL Master's Fellowships after the April 2023 call. The five women are joining MARVEL labs for a 6-month Master's research project — congratulations!

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.


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