How to combine quantum and classical algorithms for materials simulation

A study by MARVEL researchers presents a new framework to handle hybrid quantum-classical algorithms for materials simulations. The framework works by interfacing two widely used software tools that belong respectively to the classic and quantum world: CP2K and Quiskit Nature.  The key step is to identify the "active space" in a material - the orbitals and electrons that are key for the properties of interest. Quantum algorithms are used to simulate the active space at a higher level of detail, while classical ones are applied to the rest of the system.  When tested on magnesium oxide, the workflow produces results that are in very good agreement with those from state-of-the-art theoretical and experimental methods. The study is published in npj Computational Materials.

AiiDA helps automating calculations for muon spectroscopy

A collaboration between groups in Switzerland and Italy has proposed a fully automated workflow that makes it much easier for scientists to calculate the stopping site of muons and their interaction with the environment during muon spectroscopy, increasing the power of this experimental technique when it comes to studying fine details in the magnetic properties of materials.  The workflow integrates existing codes and libraries with newly developed algorithm and takes advantage of the AiiDA infrastructure. The article that describes it was published in Digital Discovery.

Psi-k 2025 conference

Psi-k 2025 is the 7th general conference for the worldwide Psi-k community. Held every 5 years, this event is the largest worldwide in first-principles simulations. With more than 1200 participants attending the last edition, the conference is returning to Lausanne this year.  It promises to be the most exciting, defining event in the field, offering a stimulating and enjoyable atmosphere, in addition to a chance to explore the beautiful region around Lausanne and Lake Geneva.  

CECAM-MARVEL Mary Ann Mansigh series: Science and diplomacy

CECAM and MARVEL present a new event in our Mary Ann Mansigh Conversation series. In these complex times, we believe that the theme of Science and Diplomacy is of utmost relevance. We plan to address it from points of view that include education and scientific exchange in developing countries, the potential of computational science as a facilitator for diplomacy, actions of international institutions promoting peace and disarmament, and the management of cooperative research infrastructures in problematic areas.

MARVEL Distinguished Lecture — Alexandre Tkatchenko

The 39th NCCR MARVEL Distinguished Lecture will be given by Prof. Alexandre Tkatchenko, University of Luxembourg. He will be presenting a lecture entitled: "AI-Driven Fully Quantum Biomolecular Simulations".

MARVEL Junior Seminar — March 2025

The MARVEL Junior Seminars aim to intensify interactions between the MARVEL Junior scientists belonging to different research groups – this is held in hybrid mode, in order to maintain in-person contacts and allow off-campus attendees to follow the seminars remotely! We are pleased to propose the 65th MARVEL Junior Seminar:  Hanna Türk (Lab. of computational science and modelling - COSMO, EPFL) and Claire Paetsch (Lab. of materials design and simulation - MADES, EPFL) will present their research. 

Ig Nobel Award Tour Show 2025

On Monday March 31, with the support of the NCCR MARVEL, EPFL will welcome for the sixth time the Ig Nobel Award Tour Show, with Marc Abrahams and the Ig Nobel Prize winners Mariska Kret, Marjolaine Willems, Roman Khonsari, Alexandra Sarafoglou, and Frantisek Bartos. We will be talking about coin flipping, synchronization of heart rates of new romantic partners, or swirling of the hair of people in different hemispheres. A great evening ahead!

Shapes: Patterns in Art and Science

The exhibition Shapes: Patterns in Art and Science is taking place at the EPFL Pavilion A in Lausanne from 17 January until 9 March, 2025. The exhibition explores the richness of the natural and artificial patterns that surround us. Bringing together art, mathematics, materials science and biology, it highlights the shared fascination of scientists and artists with geometric, dynamic and symmetrical structures. MARVEL PI Michael Herbst is one of its curators.

Summer camps at EPFL for girls and boys in August 2025

Registration to the science summer camps organized by the EPFL's Science Outreach Department in August are opening on Monday 3 March at 13:30 and will fill up quickly. With the objective of promoting MARVEL-related fields, especially toward girls, and encouraging them to choose scientific and engineering careers, MARVEL is supporting the summer camp in chemistry for girls and boys 11-13 years old (4 to 8 August 2025) and the summer camp on materials science Matériaux super géniaux for girls 11-13 years old (11 to 15 August 2025). 

2025 Summer camp for high-school students

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. In 2025, it will take place from 23 to 27 June at EPFL. Registrations are open from 3 March until 13 April.