We are pleased to send you the 41st issue of the NCCR MARVEL newsletter
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Newsletter - March 31, 2022

Dear MARVEL'ers,

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

Most importantly, the big news this month is that SNSF has awarded MARVEL full funding plus the highest possible bonus for its third and final phase, which will run from May 2022 until April 2026. As a result of being in the top tier of SNSF's ranking of NCCRs, MARVEL will therefore receive a bonus of 1.53 MCHF in addition to its regular budget of 10.8 MCHF. 

We introduce Anirudh Raju Natarajan who is a newly appointed EPFL professor who will participate in the next phase of MARVEL.

Research continues to produce exciting results, and this month you can read about the identification of new paraelectric phase prototypes for use in computational engineering of functional materials.

Note too the extensive event program involving prominent experts in the fields covered by MARVEL. In the next few months, MARVEL will be hosting Distinguished Lectures by Profs. Garnet Chan and Alán Aspuru-Guzik, and a CECAM-MARVEL Mary Ann Mansigh conversation featuring Erich Wimmer.

Top news

SNSF awards NCCR MARVEL a third tranche of 12.33 Million CHF

The Swiss National Science Foundation has awarded MARVEL full funding plus the highest possible bonus for its third and final phase, which will run from May 2022 until April 2026.

Research highlight

Researchers identify new paraelectric phase prototypes for use in computational engineering of functional materials

A deeper investigation into the microscopic picture of the BaTiO3 perovskite revealed the persistence of intrinsic off-centerings in its cubic paraelectric phase. Interestingly, this feature is inconsistent with the space group often used to atomistically model this phase using density-functional theory (DFT) or similar methods. This prompted researchers, led by NCCR MARVEL’s Giovanni Pizzi and Michele Kotiuga at Professor Nicola Marzari’s Theory and simulation of materials laboratory at EPFL, to use a systematic symmetry analysis to construct representative structural models, supercells that satisfy a desired point symmetry but are built from a combination of lower-symmetry primitive cells. In this way, they identified two 40-atom structural prototypes—the smallest of the representative models that are both energetically and dynamically stable—for paraelectric BaTiO3. These prototypes, which are also common to many other ABO3 perovskites, offer structural models of paraelectric phases for use in the computational engineering of functional materials. The paper was recently published in Physical Review Research.

Read MARVEL Highlights here.


New EPFL professor Anirudh Raju Natarajan to contribute to NCCR MARVEL’s phase III

Anirudh Raju Natarajan, whose research interests are in the computational design and discovery of advanced engineering materials, will join MARVEL in the upcoming phase III of the NCCR. Recently appointed professor at EPFL, Anirudh set up the laboratory of materials design and simulation (MADES) earlier this year and is looking forward to advancing the design and discovery of the next generation of high-performance engineering materials. You can read more about him in the text and interview below.

Advanced Materials 2030 Manifesto

Advanced Materials 2030 Manifesto calls for collaboration, scaling use of advanced materials

"A strong European Materials ecosystem drives the green and digital transition as well as a sustainable inclusive European society through a systemic collaboration of upstream  developers, downstream users and citizens and all stakeholders in between."

INSPIRE Potentials Master's Fellowships

Several "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 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 37 fellows have been admitted.

The next deadline for submission is 15 April 2022

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

INSPIRE Potentials fellow Virginie de Mestral outlines highlights of program in video

INSPIRE Potentials fellow Virginie de Mestral, now PhD student in the group of Professor Mathieu Luisier at ETH Zurich, took a moment to explain the appeal of the program that empowers excellent women students to conduct a Master's research project in simulation and modeling in an NCCR MARVEL laboratory.  We encourage you to share the video, which is also available on our Twitter and LinkedIn accounts.

Two MARVEL PIs named professors

ETH Zurich names Mathieu Luisier full professor

ETH Zurich has named Mathieu Luisier, NCCR MARVEL group leader in Design & Discovery Project 3, full professor. 

ETH Zurich awards researcher Daniele Passerone professor title

ETH Zurich has awarded Empa researcher Daniele Passerone, NCCR MARVEL group leader in Design & Discovery Project 3, the title of professor. The following article was written by Empa's Andrea Six.

Upcoming MARVEL Distinguished Lectures

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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CECAM-MARVEL Mary Ann Mansigh conversation series

CECAM-MARVEL Mary Ann Mansigh series: Erich Wimmer

May 05, 2022, from 15:00 until 17:00, BCH2103, EPFL (registration required) + online

CECAM and MARVEL present the third installment of our Mary Ann Mansigh Conversation series and invite you to meet Erich Wimmer who will be addressing the fascination and industrial value of materials modeling.

Workshop: register by April 17

First-Principles Modelling of Defects in Solids - Workshop

Jun 13, 2022, 9:30 until Jun 15, 2022, 17:45, ETHZ

The workshop will take place June 13-15, 2022 at ETH in Zurich. Apart from scientific concerns, the event aims to address environmental issues as well, and the utmost will be done to mitigate the impact of the workshop on the environment.

High school students

2022 Summer camp for high-school students

Jun 27, 2022, 9:00 until Jul 01, 2022, 17:00, EPFL, Lausanne

The 1-week camp entitled Des atomes aux ordinateurs, à la découverte de la programmation scientifique  is open to teenagers in the last two years of high-school, with no high-level in maths or physics prerequisite. A prior knowledge of the basics of programming is recommended. It is possible to acquire these notions independently if necessary (within 3-4 hours). Half of the seats are reserved for young women.

Psi-k 2022 is a go!

Psi-k conference

Aug 22, 2022, 14:00 until Aug 25, 2022, 18:00, SwissTech Convention Center, EPFL

Psi-k 2022 is the 6th general conference for the worldwide Psi-k community. Typically held every 5 years, this event is the largest worldwide in first-principles simulations. With more than 1000 participants attending the past 2010 and 2015 editions, it promises to be the most exciting, defining event in the field, offering an intense but enjoyable atmosphere, in addition to a chance to explore the beautiful region around Lausanne and Lake Geneva.  

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