Automated Wannierisation for high-throughput computational materials design

High-throughput computational materials design is an emerging field that looks set to accelerate reliable, cost-effective design and optimisation of new materials that feature specific desirable properties. Maximally-localized Wannier functions (MLWFs)—a means of representing the Bloch eigenstates of a periodic system—are tools that have been regularly used to compute certain advanced materials properties from first principles. Bringing the two approaches together has been complicated by the fact that generating MLWFs automatically and robustly without user intervention and for arbitrary materials is difficult. Researchers at Nicola Marzari’s THEOS lab and colleagues have now addressed this problem by proposing a procedure for automatically generating MLWFs for use in high throughput frameworks. In the interest of Open Science, they have also developed a virtual machine that allows researchers to perform their own simulations, either with different parameters or on new materials using this new protocol. The research was a collaboration between the EU H2020 E-CAM and MaX Centres of Excellence. A Success Story on the project can be found here.

The Charpak-Ritz Prize 2020 is awarded to Philipp Werner

Philippe Werner, professor of computational physics at the University of Fribourg, and group leader in MARVEL’s Design and Discovery 5 project, is this year’s recipient of the Charpak-Ritz Prize.

Giovanni Pizzi wins the 2020 Rodolphe and Renée Haenny Prize

Giovanni Pizzi, EPFL researcher and NCCR MARVEL project leader has been selected for the 2020 prize of the Rodolphe and Renée Haenny Foundation.

MARVEL Junior Seminar — June 2020

We are delighted to announce that the MARVEL Junior Seminar series is continuing in videoconferencing mode (even though pizza and cakes will have to wait for now!). We are therefore pleased to propose the 33rd MARVEL Junior Seminar: Sara Fiore (Integrated Systems Laboratory, ETHZ) and Augustin Bussy (Dept. of Chemistry, UZH) will present their research. The seminar will be chaired by Giuliana Materzanini.

AiiDA introductory tutorial - Virtual edition

We are delighted to announce that the introductory tutorial to AiiDA — originally planned to take place in Vilnius — will be maintained and moved to a virtual format, taking place on July 7–10, 2020.

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

We are happy to announce that Veronica Michel (ETHZ), Miriam Stuke  (UniBas) and Maria Pakhnova (MIPT, Moscow) were granted INSPIRE Potentials – MARVEL Master's Fellowships after the April 2020 call. The three women will join MARVEL labs for a 6-month Master's research project — congratulations!

CECAM Webinars - The importance of being H.P.C. Earnest

CECAM organizes a new series of webinars exploring the relevance of HPC as an enabler of leading-edge simulation and modeling. Entitled "The importance of being H.P.C. Earnest",  the series will focus on the science made possible by combining state-of-the-art methods with optimal exploitation of supercomputing resources.

International Summer School MATERIALS 4.0

There are still a few open slots for Master students, PhD students and (early stage) Postdocs to participate in the International Summer School "MATERIALS 4.0: Materials Genome Engineering" organized by TU Dresden this August 17–21, as an online event.

Psi-k conference

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.