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Newsletter - September 29, 2022

Dear MARVEL'ers,

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

This month, read about cell2mol, a fully automatic pipeline for characterizing molecular crystals, as well as a means of controlling topological order in 2D heterostructures and clarifications on the correlated properties of complex material 1T–TaS2.

Those of you who haven't yet had the chance can meet Prof. Giuseppe Carleo, who brings expertise in quantum computing methods to NCCR MARVEL's phase III, and read about Giovanni Pizzi's new appointment, a host of awards to MARVEL members and the great success of the Psi-k 2022 conference.

Finally, please note that the application deadline for the next round of INSPIRE Potentials Master's Fellowships is October 15. Please spread the word.

cell2mol: Unit Cell to Molecule Interpretation

cell2mol: a boon to the use of crystallographic repositories in molecular and materials design

Applying quantum chemistry (QC) approaches to the high-throughput screening of crystallographic data repositories could enable huge advances in molecular and materials design. The challenge, however, particularly in transition metal complexes, is to retrieve all the information needed to perform QC computations. In the paper "cell2mol: encoding chemistry to interpret crystallographic data," recently published in Nature Publishing's journal Computational Materials, Sergi Vela and the team led by Professor Clémence Corminboeuf, head of the Computational Molecular Design Laboratory at EPFL, present a novel solution. A fully automatic pipeline for characterizing molecular crystals, cell2mol greatly simplifies the construction of QC-ready datasets. The authors show that the code can interpret the large chemical diversity and structural complexity contained in crystallographic repositories by simply encoding the chemist's view when visualizing a crystal structure. Under this perspective, the unit cell is understood by the hierarchy of molecular fragments, and their Lewis structures and formal charges. The code, as well as reliable QC-ready databases of transition metals with incomparable chemical diversity, are now available. 

Research highlights

Simulations reveal non-volatile means of topological order control in 2D heterostructures

Quantum spin Hall insulators (QSHI) could be used to power several applications, but many would rely on the possibility of switching between a topological and a trivial insulating phase. This control is typically achieved through strain or electric fields, which require energy consumption to be maintained. Developing an approach that allows the material to stay in the topological or trivial state even after the field is removed would be a huge boon to the development of such devices. In the paper “Twist-resilient and robust ferroelectric quantum spin Hall insulators driven by van der Waals interactions,” recently published in npj 2D Materials and Applications, researchers Dr. Antimo Marrazzo and Dr. Marco Gibertini, both formerly of NCCR MARVEL, and now in Italy at the Universities of Trieste and Modena, respectively, propose combining a ferroelectric layer with another two-dimensional (2D) trivial insulator to achieve this end. They give the example of a heterostructure made of a well-known ferroelectric material, In2Se3, and the easily exfoliable trivial insulator, CuI. They show that the approach is indeed a legitimate   strategy for engineering non-volatile ferroelectric control of topological order in 2D heterostructures, and also that the effect is robust and can survive up to room temperature.

Novel quantum simulation method clarifies correlated properties of complex material 1T–TaS2

A team led by Philipp Werner, professor of physics at the University of Fribourg and leader of NCCR MARVEL’s Phase 3 project Continued Support, Advanced Simulation Methods, has applied their advanced quantum simulation method to the investigation of the complex material 1T–TaS2. The research, recently published in Physical Review Letters, helped resolve a conflict between earlier experimental and theoretical results, showing that the surface region of 1T–TaS2 exhibits a nontrivial interplay between band insulating and Mott insulating behavior when the material is cooled to below 180 K. 

News from MARVEL PIs

Professor Giuseppe Carleo brings expertise in quantum computing methods to NCCR MARVEL's phase III

Giuseppe Carleo arrived at EPFL in September 2020 as assistant professor and is head of the Computational Quantum Science Laboratory in the School of Basic Sciences. He has joined NCCR MARVEL in phase III as project leader of the Bonus project Leveraging Quantum Computers and Algorithms for Materials Discovery.

Luisier wins SNSF Advanced Grant to develop simulation tools for nanoscale devices

Mathieu Luisier, professor in the Department of Information Technology and Electrical Engineering at ETHZ and project leader of the Continued Support, Advanced Simulation Methods at NCCR MARVEL, has won an Advanced Grant from the Swiss National Science Foundation (SNSF) to continue the development of technology computer aided design (TCAD) tools that integrate the physics needed to design next-generation nanoscale devices.

Giovanni Pizzi starting new position as Materials Software and Data group leader at PSI

Dr. Giovanni Pizzi, now senior researcher in the group of Nicola Marzari and project leader of NCCR MARVEL's Pillar 3, Digital Infrastructure of Open Simulations and Data, is starting a new position as head of the "Materials Software and Data" group of the Laboratory for Materials Simulations at the Paul Scherrer Institut (PSI).

Awards in the community

MARVEL team wins inaugural PRACE HPC Excellence award for ground-breaking work on 2D materials

The first ever PRACE (Partnership for Advanced Computing in Europe) HPC Excellence Award has been awarded to a team led by Professor Nicola Marzari, head of Theory and Simulation of Materials at EPFL's School of Engineering and Materials Simulations at PSI, and director of NCCR MARVEL. The € 20,000 award is given to “an outstanding individual or team for ground-breaking research that leads to significant advances in any research field through the usage of high-performance computing”, and recognizes the team’s effort in the discovery and characterization of novel two-dimensional materials.

Spaldin first woman to win Hamburg Prize for Theoretical Physics

Nicola Spaldin, Professor of Materials Theory at the Department of Materials Science at ETHZ and formerly project leader of NCCR MARVEL's Design & Discovery Project 5, is the first woman to have won the Hamburg Prize for Theoretical Physics. The recognition comes for her groundbreaking work on multiferroics, a new class of materials that could facilitate novel microelectronics applications such as the building of ultra-fast data repositories or supersensitive sensors.

ETHZ's Spaldin wins 2022 EPS Europhysics Prize for outstanding achievement in condensed matter physics

Professor Nicola Spaldin, Professor of Materials Theory at the Department of Materials Science at ETHZ and formerly project leader of NCCR MARVEL's Design & Discovery Project 5, has won the EPS Europhysics Prize for her seminal contributions to the physics and applications of multiferroic and magnetoelectric materials. The prize was also awarded to Spaldin's colleagues Prof. Agnès Barthélémy and Dr. Manuel Bibes (CNRS/Thales laboratory of University Paris-Saclay) and Prof. Ramamoorthy Ramesh (UC Berkeley). The full press release from the European Physical Society is available here.

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 38 fellows have been admitted.

The next deadline for submission is 15 October 2022. All the information is available at http://nccr-marvel.ch/inspire.

This month, you can have a look to the video of Virginie de Mestral explaining the appeal of INSPIRE Potentials program and read about the experience of Mathilde Franckel as Master's student and her advice for young girls interested in the field of materials science.

The Psi-k 2022 conference was a success

World’s largest electronic-structure conference, drawing more than 1,200 researchers, kicks off at EPFL

Psi-k 2022 will welcome from this Monday, August 22 more than 1,200 participants at the SwissTech Convention Center for the sixth edition of its general conference gathering the entire Psi-k community. This is a worldwide network of researchers self-organized into a charity and working on the advancement of first-principles computational materials science. Such success highlights the global impact of this burgeoning field, says Professor Nicola Marzari, head of Theory and simulation of materials at EPFL and Materials simulations at the Paul Scherrer Institute, and Chairperson of Psi-k 2022.   

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