Computational materials science is one of the fastest developing fields in physics and chemistry. The research group Computational Materials Physics focuses on the study of the complex properties of solids and liquids at the atomistic scale – making a quantum mechanical description of the interaction between atoms and electrons essential. Although the basic concepts of quantum mechanics were discovered some 80 years ago, it is only in the last few decades that quantum mechanics has become widely used in materials science.
Thanks to Walter Kohn's pioneering work on density functional theory (DFT), simulations of systems of several hundred atoms have become commonplace on modern computing platforms. The Vienna ab-initio Simulations Package (VASP), developed in our group, is the most widely used DFT code for solids. VASP is currently used by more than 4000 research groups in industry and academia worldwide. It is also used as a common tool in most of the research projects in our group, allowing us to tackle systems of several thousand atoms on high-performance parallel computers.
For further development, we focus on modern methods derived from quantum field theory and quantum chemistry, as well as novel machine learning techniques. Using machine learning techniques, we can now extend modelling to systems of millions of atoms, reaching the relevant time and length scales for real-world applications.
A Summer School under the auspices of the Italian Physical Society, directed by four Faculty members, has brought together experts from different…
We are pleased to welcome Georg Trautmann as a new PhD student in our research group. Georg holds a joint Bachelor’s and Master’s degree in Physics…
A recent study in Physical Review Letters by Dario Fiore Mosca, Lorenzo Celiberti, and Cesare Franchini (University of Vienna), together with Leonid…
Johanna has been nominated as a member of the Psi-K working group.
We congratulate Thomas for his defense on the 18th of June 2026.
Francesco holds a joint bachelor's and master's degree in physics from RWTH Aachen University, where he specialized in condensed matter and…
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Information about the group Computational Materials Physics
