A new framework combines DFPT and algorithmic differentiation for improved materials modelling

In a new study in npj Computational Materials, scientists in Michael Herbst’s laboratory at EPFL have combined Density Functional Perturbation Theory (DFPT) with algorithmic differentiation (AD), a mathematical technique to compute derivatives of virtually any calculation codified in a computer program. The result is a new computational framework that makes DFPT easy by automatically deriving all necessary derivatives of DFT outputs for any input parameter, thus simplifying calculations of properties like elasticity of materials. The method also proved efficient for inverse materials design, where one starts from a desired set of properties and seeks atomic structures satisfying these properties most closely.

New algorithms allow scientists to simulate nanodevices on a supercomputer

A research team led by Mathieu Luisier from ETH Zurich and MARVEL has introduced a software package called QuaTrEx (Quantum Transport Simulations at the Exascale and Beyond), that combines in a new way DFT, the GW approximation and the non-equilibrium Green's function (NEGF). By running it on two supercomputers - one in Switzerland and one in the USA – the Alps supercomputer at the Swiss National Supercomputing Center in Lugano, and on the Frontiers machine at the Oak Ridge Leadership Computing Facility in Tennesse, USA – they were able to simulate the behavior of a nanoribbon, the fundamental component of next-generation transistors, made out of over 42,000 atoms. For this work, the group was awarded an Honorable Mention (or second place) at the 2025 ACM Gordon Bell Prize.

AiiDA and Renku join forces to lower the barrier to access to the Materials Cloud

The Materials Cloud Archive has become even more accessible and easier to use for scientists. The repository for materials science supported by NCCR MARVEL has been integrated with Renku, the open-source platform for data science developed by the Swiss Data Science Center. The integration allows users to access the Materials Cloud Archive without installing the AiiDA workflow on their local system and without a previous knowledge of how AiiDA works, two factors that represented a barrier to access to the Materials Cloud for many scientists.

Interviews with Shobhana Narasimhan and Michele Kotiuga

Two more interviews filmed during the Psi-k 2025 that took place from 25 to 28 August in Lausanne, presenting a range of diverse perspectives on the challenges and opportunities that await the community. The interviews are also an opportunity to assess the impact of MARVEL and its impact on the field overall. Here are the interviews to Michele Kotiuga, a former MARVEL member who is now with the company Materials Design, and Indian professor Shobhana Narasimhan from the Jawaharlal Nehru Centre for Advanced Scientific Research in Bengaluru.

From Women’s Eyes - with Gihan Kamel and Barbara Montanari

We would like to invite you to join us for the CECAM online celebration of the UN International Day of Women and Girls in Science on February 11. Gihan Kamel (SESAME facility, Jordan) and  Barbara Montanari (Rutherford Appleton Laboratory, UK) will share with us their experiences and perspective on women’s access and participation in our domain. We are also looking forward to contributions and questions from the audience — boys and girls alike! 

The MARVEL 2026 Review and Retreat

The MARVEL community gathered in Grindelwald for the final MARVEL Review and Retreat to reflect on the program’s 12-year journey and celebrate the connections, collaborations, and sense of community that have grown over the years. From lively project sessions and poster discussions to a pub quiz and spontaneous gatherings, the retreat offered a unique mix of science, friendship, and reflection, celebrating both the NCCR’s achievements and the lasting impact it will have on participants and the wider research community.

Simon Gramatte has received the Empa Research Award

Gramatte, a member of Empa's Laboratory for Advanced Materials Processing, was presented with the award by Empa Director Tanja Zimmermann during the recent Empa Leadership Forum. He received the recognition for his work on a recent publication in npj Computational Materials with MARVEL PI Vladyslav Turlo, where they introduced a new, fast atomistic simulation technique that leverages spectroscopy data, machine learning, and molecular dynamics techniques to model how hydrogen interacts with thin alumina films manufactured through atomic layer deposition (ALD). 

The Helmholtz Software Award goes to CP2K

CP2K is an open-source quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems, and that was developed by Jürg Hutter’s group at the University of Zurich with support by MARVEL. It has received the Scientific Originality Prize at the second Helmholtz Software Award, assigned by the Helmholtz Association, Germany’s largest research organization.

2-week MARVEL-ICTP College in computational materials science

This 2-week MARVEL-ICTP College in computational materials science will take place on June 1-12, 2026 at ICTP in Trieste. The event is dedicated to MARVEL PhD students and early postdocs, as well as students all around the world, with support also for those coming from emerging economies. This will be our core educational event, bringing ~200 researchers to work and live together for 2 weeks.

MARVEL final event at EPFL

On July 9-10, 2026, MARVEL final event at EPFL will close 12 years of research and activities on computational materials science. This event will be dedicated to the accomplishments of MARVEL and to the relevance of these to the industrial and technological ecosystem, inviting alumni and key players worldwide in academia and industry, SNSF review panel, scientific and industrial advisory boards, EPFL leadership, and scientific journalists.

Senior Computational Materials Scientist position at Abu Dhabi Investment Authority

Abu Dhabi Investment Authority (ADIA) Lab, an independent research institution based in Abu Dhabi specializing in data and computational sciences, is seeking a Senior Computational Scientist with a focus on Material Sciences. This position plays a pivotal role in establishing a new research group, cultivating and expanding a globally recognized team of researchers, and leading lab-wide initiatives at ADIA Lab and within the broader international community. The goal is to leverage computational science and data-driven discovery to accelerate breakthroughs in materials for energy, sustainability, and advanced technologies.

Two PhD positions in Computational Materials Physics at the University of Vienna

Two fully-funded PhD positions are currently being advertised in Computational Materials Physics at the University of Vienna (Austria). Detailed descriptions of the opportunities can be found in the official adverts below. The positions are advertised with an application deadline of 31 January 2026.