About us

Computational materials science is one of the fastest developing fields in physics and chemistry. It 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's 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.




We warmly welcome Sylwia Gutowska in our Group.

Sylwia comes from Poland where she did her Master and PhD studies at the AGH University of Krakow at...


The article "Machine Learning Density Functions from the Random Phase Approximation" has been selected by ACS Editors' Choice as one of those articles...


In March, the FWF approved a highly endowed "Cluster of Excellence", with TU Wien as the lead and three other institutions. The large-scale scientific...


Front Cover: Temperature-Dependent Anharmonic Phonons in Quantum Paraelectric KTaO3 by First Principles and Machine-Learned Force Fields (Adv. Quantum...


A team of researchers succeeded in the FWF's internationally competitive programme with its ambitious project to create new technologies for efficient...


In a new publication in Physical Review Letters, Georg Kresse and scientists of the Special research programme TACO, which focuses on improving...