Research
The Computational Materials Physics group combines cutting-edge quantum-mechanical simulations with machine learning to understand and design materials at the atomic scale.
We advance predictive materials modelling across scales—from fundamental method development to the data-driven discovery of materials for future energy technologies.
At the Computational Materials Physics Group of the University of Vienna, we explore the hidden world of materials through the power of advanced simulations and theoretical modeling. Our research spans from quantum-mechanical descriptions of atoms and electrons to large-scale simulations of complex materials, uncovering how structure determines function. We investigate novel materials for energy applications, nanotechnology, and electronics, while developing cutting-edge computational methods that push the boundaries of what can be predicted. By bridging physics, chemistry, and data-driven approaches, we aim to design the materials of tomorrow—before they are ever created in the lab.
Ongoing Projects
The MECS – Cluster of Excellence drives cutting-edge research at the atomic scale to develop smart materials for sustainable energy conversion and storage, shaping a future beyond fossil fuels. Within this initiative, the Computational Materials Physics Group plays a key role with two major subprojects: TP2 led by Georg Kresse and TP5 led by Reinhard Maurer. Together, they advance AI-driven materials design and quantum simulations to accelerate innovation in next-generation energy systems.
The Collaborative Research Center SFB TACO (TAming COmplexity in Materials Modeling) is a joint project of the University of Vienna and TU Wien, funded by the Austrian Science Fund (FWF). It focuses on understanding complex materials, especially oxides, with applications in energy technologies such as photocatalysis.
The Computational Materials Physics group plays a central role by leading two subprojects: TP 7, headed by Prof. Franchini, and TP 3, headed by Prof. Kresse. These projects emphasize advanced theoretical modeling and simulations to support the design of new materials.
Spin-Orbit Entangled Anharmonic Polarons: This project studies polarons—charge carriers coupled to lattice vibrations—and their role in advanced materials. It focuses on complex polaron behavior in superconductors, the influence of spin-orbit coupling, and the discovery of new types such as Rashba and topological polarons. Using advanced simulations and theoretical methods, the project aims to deepen understanding of energy transport and enable future materials innovations.
"Ab-initio Unveiling of Relativistic Ordered Phases" (AURORA) is a FWF-funded research project (2026–2029) at the University of Vienna, led by Dr. Dario Fiore Mosca.
The project aims to understand the physics of strongly correlated quantum magnets that are predicted to host “hidden” multipolar orders or quantum spin liquid phases.
By employing state-of-the-art first-principles calculations and model-Hamiltonian methods we aim to address two core questions:
1. How does doping influence hidden-order phases discovered in 5d¹/5d² double perovskites, and can it serve as a probe for their detection?
2. Do dipole–octupole pyrochlores truly host U(1) quantum spin-liquid phases? How can they be clearly detected and what design strategies could enable their realization?
The research will be conducted by the PI in collaboration with a PhD student.
Advances in Single-Atom-Polaron Catalysis
Led by Matthias Meier, this FWF-funded research project at the University of Vienna combines single-atom catalysis with polaronic materials to enhance catalyst performance.
Publications
Latest Publications of the Group
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Artem Samtsevych , Yihua Song, Tammo van der Heide, Balint Aradi, Benjamin Hourahine, Reinhard J. Maurer, Karsten Reuter, Christoph Scheurer, Chiara Panosetti -
Nils Hertl , Connor L. Box, Reinhard J. Maurer -
Zixuan Li , Rui Qi, Yee Chit Wong, Longlong Wang, Jun Chen, Yi Yuan, Reinhard J. Maurer, Robert A. House , Nicholas D.M. Hine, Peter G. Bruce, Alex W. Robertson -
Lukas Hörmann, Reinhard Maurer -
Federico Orlando, Andrea Droghetti, Lorenzo Varrassi, Giuseppe Cuono, Cesare Franchini, Paolo Barone, Antimo Marrazzo, Marco Gibertini, Srdjan Stavrić, Silvia Picozzi -
Nail El Hocine Barama,Chunlei Wang, Panukorn Sombut, David Rath, Adam Lagin,Martin Ormoš, Lena Puntscher, Faith J. Lewis, Zdeněk Jakub, Florian Kraushofer, Moritz Eder, Matthias Meier, Michael Schmid, Ulrike Diebold, Cesare Franchini, Peter Matvija, Jiří Pavelec, Gareth S. Parkinson -
Pietro Pacchioni, Lorenzo Varrassi, Cesare Franchini -
Yu Zhu, Luigi Ranalli, Taikang Chen, Wei Ren,Cesare Franchini -
Yanyong Wang, Manuel Engel, Christopher Lane, Yubo Zhang, Henrique Miranda, Lin Hou, Bernardo Barbiellini, Robert S. Markiewicz, Jian Xin Zhu, Georg Kresse, Arun Bansil, Jianwei Sun, Ruiqi Zhang -
Tobias Hilpert, Georg Kresse -
Moritz Humer, Martin Schlipf, Zoran Sukurma, Sajad Bazrafshan, Georg Kresse -
Bernhard Schmiedmayer, Angela Rittsteuer, Tobias Hilpert, Georg Kresse
