Projects and Grants

OPVaI- 313011W085 (2019-2023) Scientific and Research Centre of Excellence SlovakION for Material and Interdisciplinary Research

logoThe Project is aimed at enhancing the research and innovation infrastructure and also the capacities for the development of excellence in the field of research and innovations as well as for the support of competent centres of European interest. The specific Project objective is to increase the research activities via better coordination and consolidation of scientific and research potential of research institutions. Website


EIT KIC (2020-2022) Raw Materials- Development of a Skill Ecosystem in the Visegrád Four countries

The employees of the future will have to adapt to new challenges and possess multidisciplinary skills. They have to have in-depth knowledge in one area, but also be able to speak the language of business and social sides. In ProSkill a skill ecosystem strategy is developed to reduce the negative effects of skill problems. To implement it a pilot project is launched with the direct and active participation of colleges for advanced studies. ProSkill has a double purpose. From the one side it adopts a ‘skill ecosystem’ concept, looking at what (hard and soft) skills are missing in raw materials sector, which areas are affected by skill problems (shortages, mismatches and gaps) and what strategies can work. A high-skill ecosystem strategy supplemented with an action plan is developed. To ensure sustainability, the project focuses on the lecturers (‘train the trainer’). The main goal is to develop their knowledge about new and innovative educational techniques and to reshape the outdated curricula. On the other side, a pilot project is launched involving the colleges for advanced studies in partner HEIs. Short-term and longterm programmes help to implement the strategy with the targeted development of selected soft skills. Website



INFRAEDI-05-2020 (2020-2023) Targeting Real chemical accuracy at the Exascale

TREX is a highly integrated initiative that gathers most European leading scientists in quantum mechanical simulations of extreme accuracy in the framework of stochastic quantum Monte Carlo methods. This methodology represents one of the highest steps in precision in the ladder of electronic structure approaches and is uniquely positioned to fully exploit the massive parallelism of the upcoming exascale architectures. The marriage of this sophisticated approaches with exascale computing is bound to enable molecular simulations of unprecedented accuracy for complex scientific and industrial applications, meeting the growing demands for robust and predictive calculations in materials design.


VEGA- 1/0223/19 (2019-2022) Computational design of novel functional materials

The project focuses on broadening the vistas of the technologically important materials with transition metals and lanthanides by predicting and targeted design of new as-yet unknown phases using theoretical approaches based on atomic-scale quantum-mechanical modelling, evolutionary algorithms and direct phonon method. The studied systems will encompass new electronic materials for spintronics, multiferroics and superconductors. This study will allow for designing of the most effective and technologically attractive structural forms of the newly predicted phases particularly tuned for the functionality in question in accessible pressure and temperature ranges.

APVV-18-0168  (2019-2023) Quest for novel inorganic compounds with nickel, palladium, copper and silver by DFT modelling and ion beam synthesis

The current project aims at a thorough theoretical and experimental study of all important stoichiometries, which are currently missing from the structure map of binary oxides and halides of Group 10 (Ni, Pd) and 11 (Cu, Ag) metals. Absence of these simple chemical stoichiometries is disturbing and calls for an explanation. What are the reasons for these white spots on the huge seas of chemical stability? Are these compounds truly unstable? Or, maybe, they could be stable but not enough attention was paid to them? Answers to these and related questions will be given within the project using state-of-the-art approaches for search of new materials that will rely on combination of computational modelling at the atomic level and experimental physicochemical techniques, reactive magnetron sputtering deposition and ion implantation. Our strategy meets the urgent need of the modern world for highly effective screening of the unknown potential of available natural resources and the most economic use of available research infrastructures.


APVV-18-0161 (2019-2023) Quantum Monte Carlo for strongly correlated electronic systems

n recent years, single-determinant fixed-node diffusion Monte Carlo (FNDMC) reached high-standard accuracy in a number of diverse systems (where mean-field methods like DFT do not suffice) ranging from weakly bound noncovalent complexes to strongly correlated systems like solid transition-metal oxides at high pressures. Thanks to its favourable CPU cost scaling, parallelism, and direct access to periodicity, FNDMC gains popularity as an unprecedented benchmark tool for large realistic complex many-electron systems. Recent results however suggest, that the expected accuracy is not always accessible, sometimes the results are overvalued, or they depend on the parameters that have been ignored to date. The reason being incomplete understanding of FN approximation (FNA) and its interplay with other possible biases. Our goal is identification and development of deep conceptual understanding of the key FNDMC error sources in strong interaction limit. We plan to uncover the currently unknown links between generic nodal (position-space) properties (e.g.,topology) of fermionic wave functions, and, their connection to the structure of many-determinant expansions and 1-particle reduced density matrix occupation numbers, as well as separation of electron correlation energy to dynamic and nondynamic (strong, multireference) component, which will enable fundamental understanding of FNA limits and decoupling of FN-bias from other bias sources of FNDMC. We also plan screening of FNDMC accuracy in strongly interacting model systems and unprecedented method developments that go beyond FN approximation. In addition to deep physical insights to the strong correlation effects in complex many-electron systems and limits of FNDMC methodology, the results of the project will enable rational usage and fine bias control of this method valuable for large systems.


ESA PECS (2019-2021) Preparation for ATHENA MISSION by establishing Slovak Research Team oriented to existing X-ray missions and AGN study 

The aim of the project is to create and train a new satellite data analysis team, targeting mainly XMM-Newton (ESA), Chandra (NASA) and Swift (NASA) missions aimed at accretion systems, to prepare the currently non-existent platform for the future X-ray mission Athena (ESA). The project aims to have two aspects: X-ray data processing and active galactic nuclei (AGN), the first mentioned having a very weak base in Slovakia, and no longer exists at all, and is one of the main objectives of the planned ATHENA mission. During the first phase, the team must be able to process raw data from XMM-Newton, Chandra and Swift missions to obtain energy spectra and light curves. In the second phase, team will initiate systematic research on AGN and publish its results in scientific journals.


VEGA- 1/0418/18 (2018-2020): Time of Flight (ToF) system for Elastic Recoil Detection Analysis (ERDA) based on digital nuclear electronics

The ToF ERDA (Time-of-Flight Elastic Recoil Detection Analysis) system will be implemented using the latest digital electronics modules. Extension of the experimental and analytical base of the 6 MV tandem ion accelerator by HE (high energy – tens MeV) HI (heavy ion) ERDA. Determination of the depth concentration profiles of all elements of samples, from hydrogen to atoms with atomic mass of primary ions. The aim of the project is to design and implement the ToF system for the 3D measurement (mass / energy / yield) using the digital nuclear electronics based on high-speed (up to GigaSample/s) digitizers (FPGA). ToF ERDA solution will be implemented as a real-time control system evaluated as a safety-critical process.


Schéma Návraty(01.04.2018 - 01.04.2019)Predictive modelling of new finctional materials for technological applications

The project focuses on search for novel materials for innovative technologies by means of atomic-scale computational modelling. We will gain new insights into fictionalization of transition metals in form of new inorganic compounds and their attractive solid-state phases. The computational approach will be based on learning algorithms combined with quantum-mechanical Density Functional Theory methods. The project will be realized in two stages. In the first stage, new systems with transition metals will be mapped and their crystal structures characterized. In the second stage, we will shift our attention to physico-chemical properties with the aim to functionalize the new systems for applications in electronics and spintronics.


20161209141117010 – (01.01.2017 – 31.12.2017): Development of STU research infrastructure

The STU´s long-term vision is to strengthen university in international cooperation and other creative activities. That means to strengthen the position of the university in the European research area, to enhance related research infrastructure, to improve the quality of lab equipment and scientific instruments and to improve the spatial conditions also. The project creates a space for immediate scientific cooperation with international partners and partners from industries, enabling more effective transfer of scientific knowledge into practice. 


SK-SRB-2016-0002 (01.01.2017-31.12.2017) C-Au chemical bond in gold ion implanted polyethylene: DFT modeling and experiment

The project is aimed on the theoretical and experimental study of possible C-Au bond creation in gold ion implanted polyethylene. The stability of polyethylene chains with partly Au substituted hydrogen is already confirmed by our preliminary results (theoretical group at ATRI MTF STU). IR spectra of various gold substituted PE chains will be modeled using DFT trying to explain and interpret experimental IR results for gold implanted polyethylene samples prepared in INS Vinca, Serbia. The main chemical and physical properties of the polymers will be predicted by computational chemistry methods.


APVV-15-0105 (2016-2020): Noncovalent interactions in systems of increasing complexity

A common idea of this project is providing benchmark wavefunction data (mostly CCSD(T)) that would support DFT predictions of energetics and properties of gradually complex systems. Noncovalent interactions will be analysed, contributions many-body terms to the non additivity will be evaluated. As a prototype, beryllium clusters will be studied, binding energies per atom of Be_n up to the solid state will be of interest. The focus will be on interactions of biologically relevant amino acid clusters extracted from protein structures in the Protein Data Bank, their geometry and stability. Another class of molecules considered are metal-ligand complexes, including heavy metals. The main goal is to understand the bonding mechanism in context of their size, from small complexes to nanoclusters. Relativistic effects provide one of instruments for this analysis as well as for the analysis of iodine containing species relevant to coolant system of the nuclear reactor and in 12 complexes with antithyroid drugs. Many-body dispersion interactions will be treated using DFT in connection with layered materials and molecular crystals, their structure, elastic and thermal properties and adsorption. The alteration of properties of solute molecules in solvents, is another consequence of intermolecular interactions. This will be considered in relativistic calculations of NMR shielding constants. We combine wavefunction and DFT methods having in mind controlled accuracy. Large systems are treated using DFT, but selection of functionals is supported by extensive benchmarks on model systems. This will be achieved by further extension of efficiency of the wavefunction methods towards treating model systems closer to large molecules of interest. Important part of the project is the development of relativistic methods as well as improvement of methods for dispersion treatment within DFT. All methodological achievements will be implemented in computer programs MOLCAS, DIRAC and VASP.


VEGA - 1/0279/16 (2016-2018): Physical properties of confined systems

An artificial confinement potential is used to model effects of chemical environment of viarious systems. It is widely used for modeling physical phenomena such as in-crystal polarizabilities, electronic structure of quantum dots, high-pressure effects on atoms and molecules and the systems included into nanosized cavities etc.. In our project we will focus on particular problems namely: ab initio calculations of cationic in-crystal polarizabilities, cavity embedded molecules and NMR and hyperfine propeties of semiconductor quantum dots.


VEGA- 1/0219/16 (2016-2018): High energy heavy ion-beam annealing of ion implantation synthesized silicon carbide

SiC is a promising material for a wide range of applications from semiconductor industry to e.g. in fuel elements of next generation nuclear power plants' reactors. The most recent method for SiC synthesis is based on carbon implantation into silicon substrate followed by High Energy Heavy-Ion-Beam Annealing (HE HIBA) is currently under development. Advantages of HE HIBA annealing are significantly lower temperature requirements, possibility of localized synthesis and short time of treatment, among other things. Synthesized silicon carbide will be analyzed and characterized by Rutherford backscattering spectrometry (RBS), Resonant Nuclear Reaction Analysis (R-NRA), X-ray diffraction (XRD) and transmission electron microscopy (TEM). Particularly the new experimental facility at MTF STU Trnava equipped with a 500 kV ion implanter and 6 MV tandem accelerator will be utilized. Relation between the main parameters of synthesis processes and of the resulting SiC layers will be studied.


VEGA-1/0335/16 (2016-2018): Searching for physical sources of the fast stochastic oscillations in accreating systems

The goal of the project is the study of the fast stochastic oscillations generated by turbulent accretion in cosmic objects, where the main driving mechanism is the accretion through a disc. This stochastic flickering usually does not originate only from a single source, hence the light curve is a superposition of more signals. Individual components can be identified by detailed study of the periodogram. For analysis of such complicated periodograms data with high cadence on long time-base are required. Ideal instrument satisfying such demands is the Kepler spacecraft. Its one-minute cadence on time-base over hundreds of days is a unique opportunity for our study. Together with our flickering simulating model based on turbulent accretion process we want to identify individual parts of the complicated periodograms calculated from Kepler telescope data, to localize their source and bring a complex model of accretion in some types of cosmic objects.


VEGA-1/0465/15 (2015-2018): Design of Al-TM alloys for on-board hydrogen production

The main goal of the project is identification and design of new aluminum alloys for on-board hydrogen production. Theoretical part will focus on study of corrosion properties of aluminum alloys, the influence of alloying elements on electrochemical stability of alloy surface will be evaluated. By methods of quantum chemistry (periodic DFT) we will study the electrode potential shift in alloys relative to pure metal. We will evaluate segregation energies of alloying elements, adsorption energies on alloys surfaces with respect to doping element. The impact of surface coverage of doping element on corrosion properties will be investigated. Based on the results of simulations, binary and ternary aluminum alloys suitable for hydrogen production will be designed.


H2020-WIDESPREAD-2014-1 (2015-2016): SlovakION - Slovak Centre of Excellence in Ion Beam and Plasma Technologies for Materials Engineering and Nanotechnology 

The Center of Excellence SlovakION aims to become Eastern Europe’s leading research centre for ion beam and plasma technologies in materials engineering and nanotechnology. Based on cutting-edge research and closely integrated in an international network of research facilities, SlovakION’s holistic approach to innovation transfer and its close interaction with the regional industry will contribute to the economic development of Slovakia. The main focus lies with the automotive and electronics industry as pointed out in Slovakia’s Research and Innovation Strategy for Smart Specialisation. The TEAMING project shall help to develop the new Centre of Excellence as an internationally acclaimed source of excellent research. In close cooperation with the Slovak government and relevant industrial partners, SlovakION will establish and develop an integrated system for technology transfer and applied research. As a long term vision, this Slovak transfer model should be extended on other areas of research and industrial fields. The SlovakION project draws its strength from three major sources: (i) STU is Slovakia’s leading technical university with a long tradition of excellent research and education, (ii) As of today, already €42M has been committed for creating a state-of the- art facility for ion and plasma technologies. These funds were provided by the European Structural Investment Fund (ESIF), the Slovak Republic Government and the STU, and (iii) HZDR Dresden will be the leading support for SlovakION building on more than a decade of close collaboration. HZDR will not only bring its own experiences in breeding excellent research and develop fruitful technology transfer, but could draw on the whole Dresden research cluster including a leading technical university, several thematically linked Fraunhofer sites as well as several public-private partnerships fostering technology transfer.


VEGA-1/0770/13 (2013-2015): Structure, propeties and processes at surfaces and interfaces of materials: computational modeling.

Joining is an important technological process. Frequently, there is defined an upper limit for the joining temperature due to, e.g. undesirable phase transition in the joined materials and the technological need for decreasing of the joining temperature arises. This goal can be achieved by the melting point depression – its reduction in nanostructured material in comparison to the bulk material. Nano-multilayer foils of brazing filler alloy and diffusion barrier layer (DBL) was shown to be working concept in joining. In the proposed project we address by atomic scale modeling methods structural and thermodynamical properties of the nano-multilayer systems potentially applicable in joining technology. We will apply DFT methods to model structure of the brazing alloy and DBL material interfaces and fit effective potentials for subsequent classical molecular dynamics modeling of large scale structure of interfaces and simulation of melting point depression. Benchmark interaction energies will also be provided.


VEGA 1/0511/13 (2013 – 2015): Study of turbulent accretion process in accreating binary systems through flickering activit

The main purpose of the project is the study of the turbulent flow in high Reynolds number (Re) regime, not accessible in today’s laboratories. Accretion systems are unique cosmic experiments to do so. The turbulence minimum dimension scales in the fluid are described by the Re. The largest scales of fluid motion are set by the overall geometry of the flow and are dissipating into smaller eddies up to the minimal dimension scale. From the basic fluid mechanics it is well known that higher Re numbers yield smaller minimal dimension scale. From Re about 10^6 the dissipation toward smaller scales of turbulent elements is so strong that the fluid becomes quasilaminar. The bigger eddies should dissipate and hence disappear. Today Re estimates from Earth goes toward a value of about 10^8. What is happening then? The typical Re in an accretion disk of cataclysmic variables is of about 10^12 and one of the possibility to explain flickering are turbulence in the disc. Can the flow tell something about the size of the turbulence? Why do we observe the flickering if the turbulence should "disappear" for Re ~ 10^6?


VEGA 1/0463/13 (2013 – 2015): Study of flexible mechatronics system variable parameters influence on its control

Within the context of using of new flexible materials and derated mechanism constructions in the mechatronics systems in the present is dedicated large focus to elimination of spurious frequencies in drives and motional mechanisms in research. Because of extensity of this issue this project dealt with selected type of mechatronics system only. The basic aim of adaptive control in this type of system is ineligible influences elimination. Proponed project is focused on:- Physical and mathematical analysis of parameters that influencing control;- Design and verification of chosen advanced control methods;- Investigation of sensitivity and robustness of solution.The basic objective of the project is design of appropriate manner of flexible mechatronics system adaptive control.


OP VaV 26220220179 (2013-2015): University Scientific Park "CAMPUS MTF STU" - CAMBO

The Research Centre of Progressive Technologies (Faculty of Materials Science and Technology in Trnava, Slovak University of Technology in Bratislava) is primarily focused on Materials Engineering in the field of ion and plasma Technologies, Automation and ICT implementation in industrial processes and research field e.g. nanotechnology and nanostructures, sensorics, specific hardware & software development, bioengineering and health, vision and processing, big data, humanoids, simulation and modelling. The area of Materials research will include theoretical modelling using ab-initio methods, either at a very accurate level treating small systems at the molecular scale, or DFT methods concerning bulk materials and surfaces. The area of Automation and ICT implementation will also provide space for research and development in a wide range of hardware, communication and management of automated software tools, knowledge based systems, archiving and distribution of knowledge of higher-level systems. The Research centre comprises of two new buildings for the purposes of research, located on the campus. Research centres: 1/ Scientific Centre of Materials Research with laboratories focused on: ion beam technologies, plasmatic modification and deposition, analytical methods, computational modelling. 2/ Scientific Centre of Automation and ICT Implementation in Production Processes and related laboratories, comprised of the: control systems, ICIM, information integration and control systems, artificial intelligence, bioengineering, medicine/health, chemistry etc. The further activities of the centre are: 3/Applied research in the above-mentioned research centres and the research fields, 4/Support to transfer the advanced technologies into practice, transfer of know-how, innovations and knowledge from the academic environment into practice and providing support for start-up and spin-off activities.


OPV 26110230116 (2013-2015): Human Resources Development in the field of research and development for the UVP-CAMBO

In October 2013, 14 researchers and operators were sent to Helmholtz-Zentrum Dresden Rossendorf to attend a 2-year educational programme within the working groups oriented on materials research and projects on the utilisation of ion beams. Their knowledge is being theoretically enhanced by attending specialised lectures and on-site training to use the unique equipment. The intention is that they will continue their scientific work in the Workplace of Materials Research after the construction of Slovakion is accomplished.


Advanced Technologies Research Institute
Faculty of Materials Science and Technology in Trnava
Slovak University of Technology in Bratislava
Jána Bottu 8857/25
917 24 Trnava
GPS:  48.37088 17.572509

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