News

Wannier90 developer meeting 2026

During September 7-11, 2026, our group participated in the Wannier90 Developer Meeting held at SISSA in Trieste, Italy. The meeting provided an excellent opportunity to meet colleagues and friends, exchange ideas, and connect with developers of Wannier90 and related electronic-structure codes. Dr. Timrov gave an invited talk entitled "Wannier functions from Wannier90 as projectors for DFT+U calculations and the Hubbard U determination from linear response", presenting recent developments and applications of Wannier functions for DFT+U calculations, including their use as projectors and for the determination of Hubbard parameters within linear-response theory. In addition, Mr. Botti and Ms. Andolfatto presented pitch talks on their PhD projects, in which they use Wannier functions to determine Hubbard parameters and apply them within TDDFPT+U to model magnons. The meeting featured many stimulating discussions and valuable exchanges with colleagues working on Wannier90 and related methodologies. It was a highly productive and enjoyable experience for our group, providing new ideas and opportunities for future collaborations.

Beyond Lithium-Ion Batteries Symposium 2026

Stefan Schären and Valentina Sanella represented our group at the Beyond Lithium-Ion Batteries (BeLi26) symposium at ETH Zurich. Bringing our battery materials research to the floor, they presented posters on their latest work and spent the conference connecting with many of our close collaborators.

DPG Spring meeting of the Condensed Matter Section 2026

Our group presented four talks at this year's DPG Condensed Matter Meeting: “Voltage Profile Predictions for Na-Ion Cathodes: A Hybrid MLIP / PBEsol+U+V approach” (Stefan Schären), “Self-Consistent Hubbard Corrections for Accurate Modelling of Li- and Na-Ion Cathodes” (Valentina Sanella), “A high-throughput study of heterostructures with polar discontinuities” (Maria Andolfatto), and “Towards self-consistent electrostatic corrections for charged defects in periodic boundary conditions” (Ermanno Botti).

PhD defence at Uppsala University 2025

On 14 October 2025, Dr. Timrov served as a member of the PhD defence committee at Uppsala University (Sweden) for Mr. Felix Sorgenfrei, who successfully defended his thesis “Towards ab initio simulations of X-ray absorption spectra for strongly correlated electron systems”. The defence went very well: Felix delivered an excellent presentation, followed by a lively and insightful discussion. His work focuses on developing advanced theoretical methods to simulate X-ray absorption spectra in strongly correlated materials, combining several state-of-the-art electronic structure techniques. Congratulations to Dr. Felix Sorgenfrei on this great achievement, and best wishes for the next steps in his career!

Hubbard workshop 2025

From September 22–26, 2025, we co-organized the workshop "The determination of Hubbard parameters: progress, pitfalls, and prospects" in Gandia, Spain. Together with David O’Regan, José J. Baldoví, and Young-Woo Son, our goal was to bring the DFT+U community together for an event that went beyond traditional presentations. In addition to scientific talks, the program was structured to include extended discussion sessions after each block, allowing participants to exchange ideas on challenges, open questions, and future directions. This format fostered lively, thoughtful, and collaborative debates that many participants found particularly valuable. We are grateful to our co-organizers, to José for the excellent local arrangements, and to David and Young-Woo for securing financial support from Psi-k and MARVEL. We also warmly thank all participants for their outstanding contributions, which made the workshop a real success. Encouraged by the positive feedback, we are already planning the next edition of the Hubbard Workshop, which will take place in Asia in the coming years.

Psi-k conference 2025

At the Psi-k Conference 2025 (SwissTech Convention Center, Lausanne), Dr. Timrov chaired a symposium on "Recent developments and applications of DFT-based approaches to strong correlation and self-interaction", that was co-organized by him and G. Gebreyesus (University of Ghana), D. O’Regan (Trinity College Dublin), and Y.-W. Son (KIAS). In addition, Dr. Timrov co-organized the symposium "Training methodologies in electronic structure: best practices and future directions” with S. Cottenier (Ghent University), M. Grüning (Queen’s University Belfast), R.J. Omamuyovwi (Covenant University), F. Sottile (École Polytechnique), and D. Varsano (CNR, Italy). Moreover, Dr. Timrov delived a contributed talk "Accurate chiral magnon splitting in altermagnetic MnTe fully from first principles" in the symposium "Altermagnetism, antiferromagnetic spintronics and complex magnetism". These activities reflect our active engagement in shaping discussions on both methodological advances, advanced applications, and education in electronic-structure theory.

The PASC 2025 Conference

Dr. Timrov co-organized the mini-symposium "Materials for Energy from First Principles" at the PASC25 conference (16-18 June 2025, FHNW Brugg-Windisch, Switzerland) together with Dr. Nicola Colonna (PSI) and Prof. Livia Giordano (University of Milano-Bicocca), featuring 4 invited speakers. The symposium highlighted advances in materials for sustainable energy applications, emphasizing the transformative role of first-principles simulations and high-performance computing in areas such as solar energy conversion, advanced batteries, and CO₂ capture.

ETH Materials Day & MaP Graduate Symposium 2025

Dr. Timrov, Valentina Sanella, and Stefan Schären Brought a collaborative poster on Na-ion batteries to the Materials Day - Materials for Energy (7 May 2025), and later to the Materials and Processes (MaP) Graduate Symposium 2025 (19 June 2025), where it received the BASF Sustainability Prize.

22nd International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods

Our group, including Dr. Timrov, Valentina Sanella, and Stefan Schären, participated in the 22nd International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods (ICTP, Trieste, Italy, 8–10 January 2025). Dr. Timrov presented a poster titled "Comparative study of magnon dispersions in MnO and NiO using different first-principles methods". The workshop brought together experts in computational materials science to discuss advances in total energy and force methods, enabling deeper insights into material properties from first-principles simulations. The event provided an excellent opportunity for scientific exchange and networking with leading researchers in the field.

5th International Sodium Battery Symposium

Dr. Timrov, Valentina Sanella, and Stefan Schären participated in the 5th International Sodium Battery Symposium in Berlin, Germany (23-25 September 2024). Dr. Timrov presented a poster titled "Advanced first-principles modeling of battery cathode materials". Our experimental colleague from PSI, Dr. Dominika Baster, also attended, providing an excellent opportunity for fruitful discussions between theory and experiment. The symposium was an engaging and inspiring event, bringing together researchers from around the world to share the latest developments in sodium-ion battery materials and technologies.

Older events

Full list of previous activities can be found here.