Pushing the frontiers of PSI’s computational capabilities for first-principles atomistic modeling of complex magnetic and energy materials

by Dr Iurii Timrov (PSI/LMS)

Monday 13 Oct 2025, 13:00 → 14:00 Europe/Zurich

OSGA/EG6

PSI is internationally recognized for its world-class experimental facilities and for pioneering discoveries in areas ranging from quantum magnetism to next-generation energy storage. Experiments at PSI, whether probing exotic magnetic textures with neutrons, mapping electronic structures with synchrotron light, or exploring battery materials under operando conditions, reveal phenomena at the very frontier of science. Yet,behind every precise measurement lies a fundamental challenge: interpreting complex data, identifying the right materials to study, and predicting what to measure next. This is where computational materials science becomes a powerful ally. Modern simulations can act as a “virtual laboratory”, allowing researchers to explore materials in silico before or alongside time-consuming and costly experiments. By accurately modelling electronic, magnetic, and structural properties, computation can explain puzzling observations, rule out incorrect hypotheses, and guide the design of new experiments. In the best cases, it can even predict entirely new materials and phenomena, accelerating discovery.

In this talk, I will share how advanced first-principles simulations are being used at PSI to address pressing scientific questions. The examples range from energy materials, such as Li-ion and Na-ion battery electrodes, to complex magnetic systems, including materials hosting magnons, altermagnetism, and potentially skyrmions. In each case, simulations work hand-in-hand with techniques such as inelastic neutron scattering, X-ray absorption, and photoemission, helping to unlock a deeper understanding of the underlying physics. To make this possible, we develop new computational methods based on density-functional theory, machine learning and beyond. These advances are not just for specialists: they are being embedded into PSI’s own digital platform, making state-of-the-art simulations accessible to all researchers, including experimentalists with no prior experience in computational work.

Looking ahead, our vision is for PSI to stand as a global leader not only in experimental science but also in computational design and discovery. By integrating powerful simulations directly into the institute’s research ecosystem, we can speed up the path from fundamental insight to application - whether in quantum materials, energy technologies, or beyond. This synergy will strengthen PSI’s impact worldwide and, ultimately, help us tackle the scientific and technological challenges that matter most to society.

Summary:
Advanced first-principles simulations of materials can now predict experimental outcomes, reducing trial-and-error and focusing efforts on the most promising research directions. At PSI, we are developing state-of-the-art computational techniques (primarily based on density functional theory, but also incorporating machine learning) and applying them to interpret challenging experiments on magnetic and battery materials (Li- and Na-ion), including emerging systems such as altermagnets. In this talk, I will present examples of our theory–experiment collaborations on these materials, outline the new computational methods we are creating, and describe our efforts to make these capabilities accessible to the wider PSI community through automated, user-friendly platforms.