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Newsletter - May 2018

Dear MARVEL'ers,

With the new GDPR regulation enacted, we want to remind you that

1. in term of personal data, we only store your first name, last name, organization and email address to which this newsletter is sent;

2. you are receiving this newsletter because you are involved in MARVEL or have subscribed to it. If you think that you have been involved by error or if you no longer wish to receive it, you can unsubscribe using the link at the bottom of this email. Let us know if you also want to have your data removed from our database.

Please find below our May newsletter, with all the news, highlights,  feature stories, and events that are related to the MARVEL community.

   The website is becoming very lively - you are very welcome to use it and send us news, success stories, events, job offers, or any other  information at info@nccr-marvel.ch - you can also follow us on Twitter,  at @nccr_marvel, or play around with the ever growing amount of data, services, and tools available on the Materials Cloud (http://materialscloud.org).

Recent Highlight

A machine learning algorithm can predict inexpensively the complex structure of silicon structures, and identify active (left) and inactive (right) drugs for a given target protein, using a small number of reference calculations or experiments. Credits: Michele Ceriotti, EPFL and co-authors.

First principles physics from a Brazilian mine

Quantum spin Hall insulators are part of a new class of materials, the so-called topological materials. Topological materials host exotic phases of matter that are protected by topological properties of the quantum state. They are of great interest for reasons both fundamental and applied. Notably, they would open a window into the quantum world through condensed matter physics. For all their theoretical promise however, there is a scarcity of experimentally known materials that exhibit a robust topologically non-trivial phase. In their paper Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator, Antimo Marrazzo, Marco Gibertini, Davide Campi, Nicolas Mounet and Nicola Marzari identify one such material, showing that a monolayer of the mineral Jacutingaite realises the Kane-Mele model for a quantum spin Hall Insulator.

Read MARVEL Highlights here.

Feature Story

A machine learning algorithm can predict inexpensively the complex structure of silicon structures, and identify active (left) and inactive (right) drugs for a given target protein, using a small number of reference calculations or experiments. Credits: Michele Ceriotti, EPFL and co-authors.

Web platform “Materials Cloud” could help industry streamline research efforts

Materials Cloud (www.materialscloud.org), a new web platform developed to help computational materials scientists share their work and promote open science, may also offer advantages to industrial partners more concerned with IP.

The INSPIRE Potentials – MARVEL Master's Fellowships are developed to empower excellent female students to pursue a career in a field of science where women are still strongly underrepresente. They consist of a 6-month 12'000 CHF fellowship (+ 500 CHF for travel + separate coverage of tuition fees and medical insurance (for non EU participants)). The yearly application deadlines are on 15 October and 15 April. All the information is available on http://nccr-marvel.ch/inspire.

Registration open until 15 June

International Workshop on Computational Design and Discovery of Novel Materials

Sep 10, 2018, 9:00 until Sep 12, 2018, 12:40, EPFL

Visit the COMDI 2018 website! The International Workshop on Computational Design and Discovery of Novel Materials, open to the international community active in the field of MARVEL, will take place on September 10-12, 2018 at the SwissTech Convention Center, Lausanne. Registration is extended until 20 June 2018.


Foresight Institute Awards Feynman Theory Prize to Anatole von Lilienfeld

Anatole von Lilienfeld, MARVEL group leader and head of a research group in the Chemistry Department of the University of Basel, was awarded the Feynman Theory Prize by the Foresight Institute on 23 May 2018 for introducing innovative new ways to accelerate QM quality predictions across materials compound space by multiple orders of magnitude.

MARVEL Junior Seminars

MARVEL Junior Seminar — June 2018

Jun 07, 2018, from 12:15 until 13:30, EPFL, MED 0 1418

Welcome to the 17th MARVEL Junior Seminar on Thursday June 7, 2018, 12:15 pm, EPFL, room MED 0 1418. Daniel Gosalbez Martinez (EPFL, C3MP) gives a presentation on 'Topological characterization of metals' and Felix Musil (EPFL, COSMO) on 'Machine Learning for molecular materials: stability, properties and experimental observables'. The seminar is facilitated by Francesco Maresca.

Did you miss previous MARVEL Distinguished Lectures? Check the LEARN section on materialscloud.org to watch them. 

AiiDA news:

Are you interested in participating in AiiDA related meetings in the future, and in receiving news and announcements pertaining to AiiDA? Make sure to subscribe to the AiiDA user mailing list!

The latest version of AiiDA v0.12.0 was released on May 2, 2018. 

Other Events and News

New materials to rethink the world

As part of the "Science and us, 6 Mondays to talk about the future" series, the Teatro Eliseo in Rome, on 7 May 2018, welcomed Nicola Marzari, director of MARVEL, for a talk entitled "New materials to rethink the world".

2018 Workshop on Fortran Modernization for Scientific Applications (ForMoSA18)

Jun 06, 2018, 9:00 until Jun 08, 2018, 15:00, University of Zurich

The three days workshop is aimed at programmers, active in the development of a scientific application written in Fortran, who want to write modern code or modernize existing codes. It consists of lectures, invited speakers presentations, and practical hands-on sessions. The workshop is free of charge, registration is required before the end of April 2018.

Open Databases Integration for Materials Design Workshop

Jun 11, 2018, 14:00 until Jun 15, 2018, 14:00, CECAM, Lausanne

The organizers of this CECAM workshop propose to gather all the key developers involved in the different efforts, both in Europe and in the US, of creating large databases (DBs) containing the calculated properties of existing and hypothetical materials obtained by high-throughput (HT) ab initio computations. The workshop obviously include some oral presentations about the different DBs and their latest capabilities. But, the largest fraction of the time is dedicated to more technical presentations and discussions about the first implementations of the common API. The organizers also propose to leave more than a full day for a coding party continuing to implement the common API.

CECAM/Psi-k School - Path Integral Quantum Mechanics: From the Basics to the Latest Developments

Jun 25, 2018, 9:00 until Jun 29, 2018, 17:00, CECAM HQ in Lausanne, Switzerland

As with all CECAM events, there are no conference fees, but it is essential that students apply soon, as only a limited number of seats can be offered. Due to generous funding from CECAM, Psi-k, and MARVEL, organizers will be able to provide partial funding to cover travel or accommodation to some participants. Review of applications for funding will begin on March 2nd, 2018 and will continue until all funding has been allocated.

CCMX – NCCR MARVEL Materials Science Day 2018

Oct 04, 2018, from 9:40 until 17:00, Welle 7, Bern

Make sure to network with colleagues from the materials science scene in Switzerland! The NCCR MARVEL and CCMX are co-organizing their second Materials Science day, featuring both experimental and modelling approaches to current challenges in materials science. 

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