We are pleased to send you the 38th issue of the NCCR MARVEL newsletter
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Newsletter - December 8, 2021

Dear MARVEL'ers,

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

This month, read about nuclear magnetic resonance spectra of organic crystals, learn about how the GW + EDMFT ab initio approach was successfully tested for correlated materials modelling, and discover how a unique quantum-mechanical interaction between electrons and topological defects in layered materials was unveiled.

We take the opportunity to congratulate Giulia Galli, Antimo Marrazzo, Pablo Piaggi as well as IBM's whole 'RXN for Chemistry' project team on the awards they have received.

Note too the extensive event program involving prominent experts in the fields covered by MARVEL. The CECAM-MARVEL "Classics in molecular and materials modeling" series will feature joint lectures on fluid phase equilibria by computer simulations and on many-body perturbation theory, with presentations and interviews with Athanassios Panagiotopoulos and Dominic Tildesley, and with Lucia Reining, Steven Louie and Rex Godby, respectively – with the first event taking place tomorrow. At the beginning of 2022, we will host Distinguished Lectures by Profs. Sharon Glotzer, Alán Aspuru-Guzik and Garnet Chan. 

Research highlights

Shobhana Narasimhan

Machine learning solves the who’s who problem in NMR spectra of organic crystals

A team of EPFL researchers has combined a large database of 3D structures with a machine learning model of chemical shifts and topological representations of molecular environments to allow for the probabilistic assignment of NMR spectra of organic crystals directly from their 2D chemical structures. They demonstrated the approach on seven molecular solids with experimental shifts and benchmarked it on 100 crystals using predicted shifts. The correct assignment was found among the two most probable assignments in more than 80% of cases. The paper, Bayesian Probabilistic Assignment of Chemical Shifts in Organic Solids, was published today in Science Advances.

Ab initio model of Ca2RuO4 perovskite in remarkably good agreement with available experimental data

NCCR MARVEL researchers at the University of Fribourg have tested the GW + EDMFT ab initio approach for correlated materials modelling. Using the insulator-metal transition in the perovskite Ca2RuO4 as a benchmark, they found that their parameter-free simulation was in close agreement with the available experimental data and that the extension to the nonlocal polarization and self-energy provided by GW are essential to attaining such accuracy. The calculations represent an important test and an encouraging result for the further application and development of the GW + EDMFT framework, the authors said.

Quantum physics across dimensions: unidirectional Kondo scattering

NCCR MARVEL researchers Ana Akrap and Oleg Yazyev formed part of an international team led by EPFL scientists who unveiled a unique quantum-mechanical interaction between electrons and topological defects in layered materials. Only observed in engineered atomic thin layers, the phenomenon can be reproduced by the native defects of lab-grown large crystals, making future investigation of Kondo systems and quantum electronic devices more accessible. EPFL journalists report on the phenomenon below.


Giulia Galli wins the 2022 Aneesur Rahman Prize for Computational Physics

Prof. Giulia Galli (University of Chicago, Argonne National Laboratory), chair of MARVEL's Scientific Advisory Board, has been awarded the Aneesur Rahman Prize, which recognizes outstanding achievement in computational physics research.

Two young MARVEL scientists win EPFL research project prizes

Congratulations to former MARVEL members Antimo Marrazzo and Pablo Piaggi on winning the Prof. René Wasserman and IBM Research awards for work on novel materials and entropy, respectively! 

IBM's RXN for Chemistry project team wins 2022 Sandmeyer award

The 'RXN for Chemistry' project team from IBM Research Zurich has won the 2022 edition of the Sandmeyer award, which is presented annually to a team or an individual for outstanding work in the field of industrial or applied chemistry. Congratulations to the team!

Materials Genome Initiative

U.S. presents Materials Genome Initiative strategic plan

The Materials Genome Initiative was launched in 2011 to accelerate the discovery, design, development, and deployment of new materials by harnessing the power of data and computational tools in concert with experiment. The U.S. National Science and Technology Council has prepared the 2021 Materials Genome Initiative Strategic Plan, which updates and replaces the previous plan and reflects the significant advances that have been made over the past ten years. 

CECAM-MARVEL "Classics" series

CECAM-MARVEL Classics in molecular and materials modelling: Athanassios Panagiotopoulos and Dominic Tildesley

Dec 09, 2021, from 15:00 until 17:45, Online

Athanassios Panagiotopoulos (Princeton University) and Dominic Tildesley (University of Southampton) will give a joint lecture in what will be the fifth event in the series "Classics in molecular and materials modelling" hosted by CECAM and MARVEL. Their joint lecture will address fluid phase equilibria by computer simulations.

CECAM-MARVEL Classics in molecular and materials modelling: Rex Godby, Lucia Reining and Steven Louie

Jan 18, 2022, from 16:00 until 19:00, Online

Rex Godby, Lucia Reining and Steven Louie will give a joint lecture in what will be the sixth event in the series "Classics in molecular and materials modelling" hosted by CECAM and MARVEL. Their joint lecture will address ab initio studies of electronic excitations using many-body perturbation theory.

MARVEL Junior Seminar

MARVEL Junior Seminar — December 2021

Dec 10, 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 46th MARVEL Junior Seminar: Kevin Jablonka (EPFL) and Stepan Tsirkin (UZH) will present their research. The seminar will be chaired by Kristians Cernevics.

Upcoming MARVEL Distinguished Lectures

MARVEL Distinguished Lecture — Sharon Glotzer

Feb 08, 2022, from 16:00 until 17:15, Zoom

The 29th NCCR MARVEL Distinguished Lecture will be given by Prof. Sharon Glotzer, department chair of chemical engineering at the University of Michigan, entitled "A theory of entropic bonding".

MARVEL Distinguished Lecture — Garnet Chan

Apr 05, 2022, from 17:00 until 18:15, Zoom

The 30th NCCR MARVEL Distinguished Lecture will be given by Prof. Garnet Chan, professor of chemistry at the California Institute of Technology. He will be discussing the possibility of exponential quantum advantage in quantum chemistry.

MARVEL Distinguished Lecture — Alán Aspuru-Guzik

May 31, 2022, from 16:00 until 17:15, Zoom

The 31st NCCR MARVEL Distinguished Lecture will be given by Prof. Alán Aspuru-Guzik, professor of chemistry and computer science at the University of Toronto, and entitled: "There is no time for science as usual: Materials Acceleration Platforms".

Follow MARVEL events calendar

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#NCCRWomen campaign

The #NCCRWomen campaign celebrates the 50th anniversary of women obtaining the right to vote in Switzerland and introduces you to different women working in research in a Swiss National Centre of Competence in Research (NCCR). 

#NCCRWomen — a look back at the campaign

What an intense 8 months it has been for the #NCCRWomen! More than 100 researchers from all fields of science introduced who they are, what they do and why they do it.

INSPIRE Potentials: read about a Master's Fellow's experience

The INSPIRE Potentials – MARVEL Master's Fellowships  in computational materials science, electronic-structure simulations, machine learning and big-data are available to outstanding women researchers for 6-month stays in Swiss research groups belonging to MARVEL.

All information can be found at http://nccr-marvel.ch/inspire

A new INSPIRE Potentials fellow will join MARVEL for her Master's research project

We are happy to announce that Arianna Cantarella (University of Parma) was granted an INSPIRE Potentials – MARVEL Master's Fellowship after the April 2022 call. She will join a MARVEL lab for a 6-month Master's research project — congratulations!

Open senior positions

MARVEL Review and Retreat January 2024

Jan 17, 2024, 17:00 until Jan 19, 2024, 14:00, Sunstar Hotel, Grindelwald

The tenth MARVEL Review and Retreat will take place on January 17-19, 2024. The event will gather all MARVEL members, group leaders as well as postdocs and students. Presentations will show to all the community where the projects stand and what are the next steps. 

MARVEL site visit 2024

Mar 18, 2024, 9:00 until Mar 19, 2024, 18:00, Online

The Site Visit for MARVEL year 10 will take place online on March 18-19, 2024. At this occasion, the Review Panel — international board of evaluation of the NCCR MARVEL — will meet the members of the project.

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