Watch our collection of video interviews on materials simulation

What will the future of computational materials science look like? What challenges does the field face, and how can the progress of the last ten years be sustained?

These are some of the questions that we asked to eleven experts when we met them at the Psi-k conference that was held in Lausanne from 25 to 29 August 2025. The interviews cover some of the key topics that have inspired MARVEL over the last 12 years, and that will continue to inspire the work of scientists in the future. Recurring themes are the impact of AI and machine learning on the field, how to improve collaboration with the industry and how to strengthen the link between theory and experiments, how to adapt to the changing geopolitics of research.

The interviews were also an opportunity to reflect on the legacy of NCCR MARVEL and how the momentum it created in Switzerland can be sustained.

All the interviews are now included in a new dedicated page of the MARVEL website, as well as in a playlist on the Materials Cloud YouTube channel. They include (in alphabetical order)

• Michele Ceriotti, Laboratory of Computational Science and Modeling (COSMO), EPFL.
• Viriginie de Mestral, doctoral student in Mathieu Luisier’s group at ETH Zurich.
• Giulia Galli, Liew Family Professor of Electronic Structure and Simulations in the Pritzker School of Molecular Engineering and the Department of Chemistry at the University of Chicago.
• Xingao Gong, professor of physics at Fudan University in Shanghai, China, where he leads the Institute for Computational Physical Sciences.
• Peter Haynes, Professor of Theory and Simulation of Materials at Imperial College London.
• Zoë Holmes, Tenure Track Assistant Professor of Physics at EPFL.
• Michele Kotiuga, Support and Application Scientist at Materials Design.
• Georg Kresse, Head of Computational Materials Physics group at the University of Vienna.
• Nicola Marzari, Director of NCCR MARVEL, Professor and Chair of Theory and Simulation of Materials at the École polytechnique fédérale de Lausanne (EPFL), Cavendish Professor of Physics at the University of Cambridge.
• Shobhana Narasimhan, professor of theoretical sciences at the Jawaharlal Nehru Centre for Advanced Scientific Research in Bengaluru, India.
• Giovanni Pizzi, group leader of the Materials Software and Data Group in the Laboratory for Materials Simulation at the Paul Scherrer Institute.