What we do
Theoretical material design and modelling

Theoretical material design and modelling

Before the expensive experimental work, you can test your idea for an innovative material with our theoretician team. We will determine the properties of your material, in addition to finding the optimal structure and components for the material it consists of.

We can also theoretically find the best technology for application.

Our work is focused mainly on three classes of problem related to the kinetics of chemical reactions and the atomic/electronic structure calculations of the defects in solids, as well as plasma physics.


We use first-principles (ab initio) methods of parallel computer simulations, molecular dynamics, as well as empirical, shell modelling of numerous prospective technological materials used, e.g. in cathodes of solid oxide fuel cells and lithium batteries. For advanced perovskites and ferroelectrics, we mainly simulate defect-induced and surface-induced processes.

In our theoretical studies, we combine fundamental research (the Anderson localisation problem) with very applied and technologically important problems (new nanomaterials).

Theoretical modelling for energy application

One of our work is theoretical modelling of advanced technological and nano-materials for energy applications (thermonuclear reactor development). In collaboration with our project partners (18 European, Japanese, and USA research organizations), we work on solutions for challenging problems that require a search for and study of fundamentally new materials.

The properties of these materials can be predicted theoretically before experimental try-and-error search, that is especially true for very expensive reactor experiments.

Case studies

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