We conduct excellent research in the fields of High-Performance Computing (HPC), Data Analysis (HPDA), Quantum Computing (QC), and Artificial Intelligence (AI) including their applications in science and industry.

The key research areas of IT4Innovations include big data processing and analysis, machine learning, quantum computing, the development of parallel scalable algorithms, solving computationally demanding engineering problems, advanced visualisation, virtual reality, modelling for nanotechnologies, and material design.


Moreover, IT4Innovations is a research and development centre with strong international links and actively participates in several prestigious international organizations (PRACE, ETP4HPC, BDVA, EUDAT, EOSC, iRODS). In 2023, IT4Innovations participated in implementing more than a dozen international projects funded primarily by Horizon 2020 and Horizon Europe, coordinating the EXA4MIND project, and the Digital Europe programs. IT4Innovations was a member of the POP2 Centre of Excellence and is currently a member of MaX, SPACE, and POP3 Centres of Excellence.

Supercomputers help all experts understand complex systems and allow their further development to be foreseen. They can find their application areas wherever it would otherwise be impossible, expensive, or too long in case of applying traditional methods.
At IT4Innovations, the supercomputers are mainly used in the design of new materials and drugs, development of new products, big data analysis, and optimization of production processes using all too often artificial intelligence algorithms.  


Every 3 years, IT4I chooses research activities with highest possible scientific impact and social and economic contribution. The evaluation committee consisting of members of the international Research Council of the IT4Innovations Centre of Excellence has currently chosen the following 3 research flagships:

ESPRESO — Highly parallel finite element package for engineering simulations 

Researcher: Dr Tomáš Brzobohatý

The latest technological advances in computing have brought a significant change in the concept of new product design, production control, or autonomous systems. In the last few years, we have been witnessing the considerable transition to virtual prototyping and gradual pressure on integrating large part of the industrial sector in the fourth industrial revolution. The main objective of the flagship is to create a robust open-source package ESPRESO applicable for a wide range of complex engineering simulations in areas such as mechanical engineering, civil engineering, biomechanics, and energy industry. The open-source approach allows automatized simulation chains, based on HPC-as-a-service, such as automatized systems for shape or topological optimization which will be created on the top of the ESPRESO framework. For all the framework components, development of highly scalable methods allowing full utilization of the computational capacity of state-of-the-art supercomputers will be strictly enforced. This work enables to enlarge the IT4Innovations portfolio of services offered to industry and extend the IT4Innovations HPC demonstrators based on real applications.

Learn more


Researcher: Dr Dominik Legut

Since the advances in HPC the simulation of material behavior has played a key role in our lives. This fact was even more pronounced once there was a way to perform quantum mechanical calculations to obtain electronic structure of materials and its behavior to link to many physical and chemical properties. First-principles (ab initio) calculations at present are the parameter free approach for i) verification of the experiments ii) to simulate conditions or calculate material properties that are not directly accessible or measurable iii) to design novel materials. Within the flagship we address fundamental and state-of-the-art topics like to design nuclear fuels materials from radioactive compounds for IVth generation nuclear reactors, ultrafast magnetization dynamics for novel data storage, complex spintronic devices exploiting multiferroicity, and engineering applicable materials at finite temperatures and pressures, e.g. novel permanent magnets.

Learn more

HPC platforms for scientific workflow execution 

Researchers: Dr Jan Martinovič, Dr Stanislav Böhm, Dr Václav Svatoň

The main goal of the most supercomputing centres is to lower the entry barriers to the world of HPC computing for all users from research institutes, industry, hospitals, state administration, etc. while not sacrificing execution performance. The flagship team is focused on the development of the HPC-as-a-Service concept (HaaS) which is an integral solution for HPC centres to make their HPC services available to a much broader user base. Particularly, the High-End Application Execution Platform (HEAppE Platform) is developed at IT4Innovations. This platform is not targeting one particular type of hardware for current HPC and future exascale systems but aims to provide a solution which could be deployed to different systems and computing centres. Through this platform all users can take advantage of the technology without an upfront investment in the hardware. Simultaneously, large portion of HPC workloads are scientific pipelines composed by domain specialists who do not have a deep knowledge of HPC technologies.

learn more

Therefore the aim is also to continue in the development of programing models capable of user-friendly workload description as well as runtime layers capable of their efficient execution in large scale distributed environments (e.g. in-house software HyperLoom) and open-source the results as much as possible to increase their potential impact.


mil. CZK

selected projects


EXtreme Analytics for MINing Data
Project ID: 101092944

EXA4MIND project will build an Extreme Data platform which brings together data storage systems and powerful computing infrastructures by implementing novel automated data management and effective data staging. The project is driven by four application cases from molecular dynamics, advanced driver assistance systems, smart agri-viticulture and health and social Big Data. The EXA4MIND proposes innovative solutions to complex everyday data-processing problems and addresses critical challenges like data analytics, Machine Learning and Artificial Intelligence at scale; effectively democratising access to and enabling connectivity across EU supercomputing centres.





National Competence Centres in the framework of EuroHPC
Phase 2

The mission of EuroCC 2 is to continue the establishment of a network of National Competence Centres (NCC) in the most efficient way while continuing to address the differences in the maturity of HPC deployment in Europe. The main task of the overall activity is to support national centres in setting up their operational frameworks while accessing and making the most of the experience and expertise currently available at national and European levels. The main goal is to drive collaboration, and exchange of best practices and knowledge at the European level and to accelerate the improvement of national and thus European capabilities.




MAterials design at the eXascale


Project ID: 101093374

Materials simulations have become one of the most intensive and fast-growing domains for high-performance computing worldwide, with a recognized European leadership in developing and innovating the ecosystem of quantum simulation codes. MAX project will target these lighthouse codes to address the challenges and leverage the opportunities arising from future exascale and post-exascale architectures, and to offer powerful paths to discovery and innovation serving both scientific and industrial applications.