We are pleased to send you the 29th issue of the NCCR MARVEL newsletter!
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Newsletter - November 12, 2020

Dear MARVEL'ers,

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

This month, read about novel high-conductivity 2D semiconductors identified based on state-of-the-art density-functional perturbation theory and the Boltzmann transport equation. Learn too about how new computational analysis introduced surface coverage as a descriptor for screening semiconductor catalysts for water splitting.

We also take the time to congratulate MARVEL PI Michele Parrinello, who will be awarded the 2021 Benjamin Franklin Medal in Chemistry along with Roberto Car of Princeton University in recognition of their exceptional achievements in the field of molecular dynamics. Moreover, EPFL doctoral student Michele Simoncelli has been awarded the 2020 Chorafas Foundation Award for his contributions to the theory of heat conduction in solids. Last but not least, MARVEL PIs Michele Ceriotti and Oleg Yazyev have been named associate professors by the ETH Board. Congratulations to all!

This month, the MARVEL Distinguished Lectures series is starting again.  While these lectures given by prominent experts in the fields covered by MARVEL were typically done on site, we are now continuing the series in webinar mode. The next event is on November 17, with a lecture by SISSA professor Stefano Baroni.

Also for your calendars, the monthly MARVEL Junior Seminars are continuing online, with the next edition on November 27. 

We wish you all the best and a very productive end of 2020, even in these socially distant times...

Research highlights

Novel high-conductivity 2D semiconductors identified in new research

Using state-of-the-art density-functional perturbation theory and the Boltzmann transport equation, researchers led by Prof. Nicola Marzari, head of THEOS and NCCR MARVEL, investigated monolayer materials with outstanding transport properties to identify several high-conductivity materials. While some have only recently been discussed in the literature, others have never been presented in this context. Comparing the 11 monolayers in detail allowed the researchers to investigate how the strength and angular dependency of electron-phonon scattering drives key differences in transport performance. It also allowed them to show the limitations of selecting potentially interesting materials based on band properties alone.

New computational analysis introduces surface coverage as a descriptor for screening semiconductor catalysts for water splitting

In the paper “Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment,” a team of MARVEL researchers led by Alfredo Pasquarello, head of EPFL’s Chair of Atomic Scale Simulation have used computational analysis to identify a promising catalyst candidate for potential use in water splitting.  

Read MARVEL Highlights here.

Awards

Michele Parrinello to be awarded 2021 Benjamin Franklin Medal in Chemistry

Michele Parrinello, professor of Computational Sciences at ETH Zurich and the Università della Svizzera italiana as well as group leader in NCCR MARVEL's Design & Discovery Project 1, will be awarded the 2021 Benjamin Franklin Medal in Chemistry along with Roberto Car of Princeton University in recognition of their exceptional achievements in the field of molecular dynamics.

Michele Simoncelli wins the 2020 Chorafas Foundation Award for his contributions to the quantum theory of heat conduction in solids

Michele Simoncelli, a doctoral student at the Theory and Simulation of Materials (THEOS) lab of Professor Nicola Marzari and NCCR MARVEL, has been awarded the 2020 Chorafas Foundation Award for his contributions to the theory of heat conduction in solids. His PhD thesis is about two novel equations: the first sheds light on how heat propagates at the quantum mechanical level, and the second generalizes the 200-year old Fourier heat equation for the temperature, explaining why heat propagation can become fluid-like, rather than diffusive in electronic or phononic devices. His contributions have already been applied in the fields of renewable energies, aerospace and electronics. 

New associate professors

Two MARVEL researchers named associate professor by ETH Board

MARVEL PIs Michele Ceriotti, involved in Design and Discovery Projects 1 and 2 and Oleg Yazyev, involved in Design and Discovery Project 6, have been named associate professors by the ETH Board.

Upcoming MARVEL Distinguished Lectures

MARVEL Distinguished Lecture — Stefano Baroni

Nov 17, 2020, from 15:00 until 16:15, Zoom

The 20th NCCR MARVEL Distinguished Lecture will be given by Prof. Stefano Baroni, Professor of theoretical condensed-matter physics at the Scuola Internazionale Superiore di Studi Avanzati (SISSA) in Trieste, Italy, on "Gauge invariance of heat and charge transport coefficients"..

MARVEL Distinguished Lecture — Silvia Picozzi

Dec 15, 2020, from 15:00 until 16:15, Zoom

The 21st NCCR MARVEL Distinguished Lecture will be given by Prof. Silvia Picozzi, Director of Research at Consiglio Nazionale delle Ricerche (CNR) at the Institute for Superconducting and Innovative materials and Devices (SPIN) in Chieti, Italy. Her lecture is entitled "Spin-orbit coupling: a small interaction leading to rich physics".

MARVEL Distinguished Lecture — Jens K. Nørskov

Jan 26, 2021, from 15:00 until 16:15, Zoom

The 22nd NCCR MARVEL Distinguished Lecture will be given by Prof. Jens K. Nørskov, Professor of physics at the Technical University of Denmark (DTU), on "Catalysis for sustainable production of fuels and chemicals".

MARVEL Junior Seminar

MARVEL Junior Seminar — November 2020

Nov 27, 2020, from 14:00 until 15:15, Zoom

The MARVEL Junior Seminar series is continuing in videoconferencing mode (and we'll hopefully be back soon with pizza and cakes!). We are therefore pleased to propose the 38th MARVEL Junior Seminar: Tobias Esswein (ETHZ) and Haiyuan Wang (EPFL) will present their research.

Open tenure-track faculty position

MARVEL Junior Seminar — April 2021

Apr 09, 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 41st MARVEL Junior Seminar: Sergi Vela (LCMD, EPFL) and Deb Sankar De (Uni Basel) will present their research. The seminar will be chaired by Michele Kotiuga (THEOS, EPFL).

MARVEL site visit 2021

Apr 19, 2021, 14:00 until Apr 20, 2021, 18:00, EPFL

The sixth MARVEL site visit will take place online on April 19-20, 2021. At this occasion, the Review Panel —international board of evaluation of the NCCR MARVEL— will meet the members of the project. 

MARVEL Distinguished Lecture — Kristin Persson

Apr 27, 2021, from 17:00 until 18:15, Zoom

The 23rd NCCR MARVEL Distinguished Lecture will be given by Prof. Kristin Persson, Professor of Materials Science and Engineering at Lawrence Berkeley National Laboratory (USA) on "The Era of Data-Driven Materials Innovation and Design".

MARVEL Distinguished Lecture — Georg Kresse

May 18, 2021, from 15:00 until 16:15, Zoom

The 24th NCCR MARVEL Distinguished Lecture will be given by Prof. Georg Kresse, Professor of Computational Materials Physics at the University of Vienna and on "Ab initio accuracy for phase diagrams from machine learned force fields".

Classics in molecular and materials modelling: Daan Frenkel and Tony Ladd

Feb 19, 2021, from 15:00 until 17:30, Online

Daan Frenkel (University of Cambridge) and Tony Ladd (University of Florida) will give a joint lecture in what will be the third event in the series "Classics in molecular and materials modelling" hosted by CECAM and MARVEL.

Workshop on First-Principles Modelling of Defects in Solids

Jun 02, 2021, 9:30 until Jun 04, 2021, 17:45, ETHZ or online

On June 2-4, 2021, the workshop on "First-Principles Modelling of Defects in Solids" with take place at ETHZ (or online if the situation does not allow).

Quantum Computing Hard- and Software Summer School 2021

Jun 15, 2021, 9:00 until Jun 18, 2021, 18:30, Lausanne

Applications are now open for the first ever Quantum Computing Hard- and Software Summer School 2021, sponsored by MARVEL and ETHZ-EPFL.

MARVEL Distinguished Lecture — Darío Gil

Jun 15, 2021, from 14:00 until 15:15, Zoom

The 25th NCCR MARVEL Distinguished Lecture will be given by Dr. Darío Gil, Senior Vice President and Director of IBM Research on "The Era of Accelerated Materials Discovery".

2021 Summer camp for high-school students

Jun 28, 2021, 9:00 until Jul 02, 2021, 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 conference

Aug 23, 2021, 13:00 until Aug 26, 2021, 18:00, SwissTech Convention Center, EPFL

IMPORTANT NOTICE: The Psi-k conference – which was originally scheduled to be held in September 2020 – is postponed to next year (Aug. 2021)!Given the current situation, and after having frozen registrations since mid-March, we have now taken the formal decision to postpone the conference to August 23-26, 2021, preserving the same format, plenary and invited speakers, and symposia.The registration platform will be reopened later for registration — the participants who had already registered for this year will be contacted separately.Thank you for your understanding and we look forward to meeting you next year!

CSCS internships

You are a Master's student in Computer Science, Mathematics, Physics or related fields and you are looking for an internship? Check out the possibilities at the Swiss National Supercomputing Centre (CSCS).
The application deadline is 15 January, 2021.

https://www.cscs.ch/about/internships/

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