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.

Strength of high-entropy alloy CoCrFeNiPd linked to large Pd misfit volume, theory shows

Recent experiments have shown that adding palladium (Pd) to the high-entropy alloy CoCrFeNi produces a material that is significantly stronger. In the paper Origin of high strength in the CoCrFeNiPd high-entropy alloy, NCCR MARVEL researchers led by Prof. Bill Curtin, head of EPFL’s Laboratory for Multiscale Materials Modelling, show how a recent parameter-free theory for initial yield strength in random alloys predicts a strength of CoCrFeNiPd that is in good agreement with experimental results. The strengthening is mainly due to the large misfit volume of Pd in CoCrFeNi.

New experimental and theoretical evidence identifies jacutingaite as a dual-topology insulator

New collaborative work involving NCCR MARVEL researchers has provided additional insight into the nature of jacutingaite (Pt2HgSe3), a species of platinum-group mineral first discovered in a Brazilian mine in 2008. The new studies show that the material is one of only a few known dual-topological insulators, featuring different surface states that are linked to crystalline symmetries rather than to the topological properties of the 2D monolayer, which is a quantum spin Hall insulator (QSHI). The work has been published in Physical Review Letters and Physical Review Research. 

2-D materials for ultrascaled field-effect transistors: One hundred candidates under the ab initio microscope

Researchers led by Mathieu Luisier from the Institute for Integrated Systems (IIS) at ETH Zurich and NCCR MARVEL's Director Nicola Marzari at EPFL have set out to develop a comprehensive atlas of 2-D materials that might be capable of challenging currently  manufactured silicon-based transistors, so-called Si FinFETs. The new simulations are based on earlier results from Marzari and his team, who used complex simulations on the Swiss National Supercomuting Centre's supercomputer "Piz Daint" to sift through a pool of more than 100,000 materials to identify 1,825 from which it might be possible to obtain 2-D layers of material. The paper 2‑D Materials for Ultrascaled Field-Effect Transistors: One Hundred Candidates under the Ab Initio Microscope, recently published in the journal ACS Nano, identifies 13 particularly promising candidates. 

Dialing flat bands in twisted double bilayer graphene

Researchers including Professor Oleg Yazyev, chair of Chair of Computational Condensed Matter Physics at EPFL, and scientist QuanSheng Wu have shown that flat bands are a fundamental feature twisted double bilayer graphene (TDBG) rather than the result of any external fields and have identified a so-called magic angle of 1.3 degrees, at which both electron and hole gaps are maximized. A separate paper, published together with experimental colleagues in China, shows that TDBG is an easily tunable platform for exploring quantum many-body states thanks to vertical displacement fields. The corresponding papers were recently published in Nano Letters and Nature Physics, respectively. 

New Materials Cloud Archive offers easier submission and record management for authors

After nearly 18 months of planning and programming, the team behind the new Materials Cloud Archive has unveiled a major reengineering based on the CERN-developed data technology that also drives the massive Zenodo repository. The new archive improves the user experience, permits the scaling needed to accommodate the growing number of submissions and helps moderators and developers focus on the core work of the archive—enabling the seamless sharing and dissemination of resources in computational materials science.

AiiDA lab allows researchers to “focus on science rather than on setting up simulations”

Dr. Carlo Pignedoli, deputy group leader of the Atomistic Simulations Group at the nanotech@surfaces Laboratory of Empa, has been given special recognition by his laboratory head for two years in row. His feat? Following a record number of projects from experimental colleagues and coordinating simulations in the field of carbon-based nanomaterials, one of the lab’s core activities, also associated with MARVEL Design & Discovery Project 3 – Low Dimensional Materials. For Pignedoli, the achievement was made possible by excellent researchers, certainly, but also by the exceptional efficiency in performing computational tasks thanks to AiiDA, open-source infrastructure for managing and storing the ever-growing amount and complexity of workflows and data in computational science. “High computational efficiency is what made the difference in the last two years compared to the past and it's all about AiiDA and AiiDA lab,” Pignedoli said. “With this "success story" I would like to acknowledge the AiiDA & AiiDA lab teams for all their work and for continuously inspiring new solutions for boosting computational materials science.”

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.

Michele Parrinello to be awarded 2020 European Chemistry Gold Medal

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 2020 European Chemistry Gold Medal in recognition of his exceptional achievements in the field.

Virtual fireside chat series on DFT draws hundreds of participants

Density-functional theory has become a very popular and powerful approach to the calculation from first-principles of the properties of molecules and materials. In three two-hour sessions, dubbed "a great introduction to electronic structure calculations and DFT" by one Twitter user, Nicola Marzari provided a gentle introduction to the fundamentals, practical application and the capabilities and limits of the technique over Zoom. The first session maxed out at more than 500 participants before it even got started. The recordings are now available on Materials Cloud.  

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.

Four new Agility Plus projects to cover research topics from crystal packing to topological materials

NCCR MARVEL Agility Plus grants are targeted at new junior PIs, particularly women, to help support either experimental or theoretical research that can be integrated into existing MARVEL projects. The grants will support a PhD student or half a postdoc between May 2020 and April 2022. The latest round of funding has now been granted to four projects covering topics ranging from machine learning in the sampling of crystal packing to topological materials with intrinsic magnetic ordering. The following projects, proposed respectively by Prof. Sereina Riniker, Dr. Emiliana Fabbri, Prof. Marta Gibert and Prof. Ana Akrap,  have been funded.   

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.