We are pleased to send you the 35th issue of the NCCR MARVEL newsletter!
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Newsletter - July 9, 2021

Dear MARVEL'ers,

Please find below our latest newsletter, with news and events linked to the MARVEL community. This month, learn about the first time that an unpaired electronic Weyl point has been observed experimentally and the first time that electronic topological Weyl nodal walls/surfaces have been experimentally reported in crystalline solids. Read too about how using a machine learning approach that combines high-dimensional neural network potentials  and Δ-learning reduces the cost of modelling while retaining accuracy in (QM)ML/MM molecular dynamics simulations of condensed-phase systems. You will also learn about the development of a machine-learning model that can predict a compound’s oxidation state.

We are also excited to announce the brand new Scientific Computing, Theory, and Data research division at the Paul Scherrer Institute, established in collaboration with MARVEL and EPFL.

We wish you a wonderful summer, and hope that we will be able to carefully return to more and more in-person events in the coming months. 

Highlights

Machine learning cracks the oxidation states of crystal structures

Chemical engineers at EPFL have developed a machine-learning model that can predict a compound’s oxidation state, a property that is so essential that many chemists argue it must be included in the periodic table.

Unpaired Weyl point observed for first time in Weyl semimetal platinum gallium PtGa

All so-far experimentally determined Weyl semimetals (WSMs) have featured Weyl points—crossings of linearly dispersing energy bands of three-dimensional crystals—that appear in pairs in the momentum space. Now, NCCR MARVEL researchers have combined experimental and theoretical methods to show that the WSM platinum gallium PtGa features a singular, unpaired Weyl point surrounded by closed Weyl nodal walls (WNW). This is the first time that an unpaired electronic WP has been observed experimentally and the first time that electronic topological WNWs/surfaces have been experimentally reported in crystalline solids. The findings of teams led by Prof. Oleg Yazyev, Chair of Computational Condensed Matter Physics at EPFL and Prof. Ming Shi of the Spectroscopy of Novel Materials group at the Paul Scherrer Institute extend our understanding of basic topological physics and the application of Weyl semimetals into spintronics.

Δ-learning HDNNP model shows promise in (QM)ML/MM MD simulations of condensed-phase systems

The modelling of some molecular systems requires an explicit description of changes in the electronic structure. While quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed for such cases, they are computationally expensive compared to fully classical simulations. In a paper recently published in the Journal of Chemical Theory and Computation, ETH Prof. Sereina Riniker, group leader in NCCR MARVEL Design and Discovery Project 1, and colleagues Lennard Böselt and Moritz Thürlemann show how using a machine learning (ML) approach that combines high-dimensional neural network potentials (HDNNPs) and Δ-learning reduces the cost of modelling while retaining accuracy in (QM)ML/MM MD simulations of condensed-phase systems.

Read MARVEL Highlights here.

New research division at PSI

PSI

A new collaboration points to the future of data

In collaboration with MARVEL and EPFL, the Paul Scherrer Institute (PSI) is officially expanding its own focus areas and establishing a new research division: Scientific Computing, Theory, and Data. Here researchers will increasingly focus on the development of new computer and data technology and its use in science. The new research division is PSI's sixth, joining five previously established divisions: Biology and Chemistry; Research with Neutrons and Muons; Nuclear Energy and Safety; Energy and Environment; and Photon Science.

Equal Opportunities

#NCCRWomen — Meet three PhD students from NCCR MUST

To celebrate the 50th anniversary of women obtaining the right to vote in Switzerland, the 22 active NCCRs have joined forces in a campaign showing how in these 50 years women have come to occupy a central place in research in almost all scientific fields. During this campaign, these female researchers will be showing you who they are, what they do and why they are doing it.

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

We are happy to announce that Nanchen Dongfang (UZH), Emma Lumiaro (Aalto University) and Mathilde Franckel (ECPM, Strasbourg) were granted INSPIRE Potentials – MARVEL Master's Fellowships after the April 2021 call. The three women will join MARVEL labs for a 6-month Master's research project — congratulations!

17th ETSF Young Researchers' Meeting

Young Researchers’ Meeting (YRM) of the European Theoretical Spectroscopy Facility

Sep 06, 2021, 9:00 until Sep 10, 2021, 17:00, Cagliari, Italy

Registration is open for the 17th edition of the Young Researchers’ Meeting (YRM) of the European Theoretical Spectroscopy Facility, which will be held in Cagliari (Italy) from 6 to 10 September 2021! The main sponsors of this conference are Psi-k, the École Polytechnique Fédérale de Lausanne and MARVEL.

Open position

MARVEL Junior Seminar — October 2021

Oct 08, 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 44th MARVEL Junior Seminar: Tommaso Chiarotti (EPFL) and Tomáš Bzdušek (University of Zurich) will present their research.

Psi-k conference

Aug 22, 2022, 13:00 until Aug 25, 2022, 18:00, SwissTech Convention Center, EPFL

IMPORTANT NOTICE: After first postponing the Psi-k 2020 conference to 2021, we have decided that it would still not be possible to host a successful event in person that year. Rather than hold the conference online, we feel strongly that it is worth waiting a little bit longer in order to be able to meet safely in person, as originally planned.Therefore, we now announce that the conference will be postponed by another year, to August 22-25, 2022, preserving the same format and symposia.Thank you for your understanding and we look forward to meeting you in 2022!Note: the Volker Heine Young Investigator Award ceremony will be held at a separate event in September 2021.

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