We mediate efficient utilisation of our leading national supercomputing infrastructure in order to increase the competitiveness and innovation of Czech science and industry. IT4Innovations primarily provides computational resources to researchers and academics from the Czech Republic within Open Access Grant Competitions. From 2013 to the end of 2022, 1,719 projects in various scientific fields, such as new materials and drug design, physics laws discovery, engineering problems, rendering, and scientific data visualisation, to projects addressing cybersecurity, advanced data analytics, and AI tasks, have received computational resources.
Computational resources allocated within Open Access Grant Competitions by scientific disciplines [%]
Computational resources allocated within the Open Access Grant Competitions by institutions [%]
selected projects from 27th open access grant competition
Post-dynamical in-spiral common envelope evolution
Call: 27th Open Access Grant Competition; OPEN-27-28
Researcher: Damien Lucien Michael Gagnier
Institution: Charles University in Prague
Common envelope evolution is a phase in the life of binary stars when a giant star engulfs its more compact companion star. This companion then rapidly falls towards the core of the giant star and eventually ejects the giant star's envelope of gas. After the gas envelope is ejected, a new binary system composed of the cores of the two stars remains. The properties of the cores after common envelope evolution depend on the preceding complex interaction between the two cores and their shared envelope. The interaction between the two cores may lead, for example, to supernovae or to the emission of gravitational waves.
In this project, Gagnier will perform the first magnetohydrodynamics simulations dedicated to the late phase of common envelope evolution, and study how magnetic fields are amplified and how they affect the dynamics of the envelope and the orbital evolution of the binary.
This research will support the "Cat-In-hAT" project funded by the EU Horizon 2020 programme.
Experiments measuring particle collisions in Large Hadron Collider (LHC) at CERN require huge computing capacity for data analysis and Monte Carlo simulations. The computations for LHC experiments are based on the idea of distributed computing in centres around the world.
We aim to use the allocated computational resources of IT4Innovations to simulate interactions of particles produced by collisions of protons or lead nuclei in the ATLAS detector. This is a computationally intense part of the process used by the ATLAS experiment to investigate microworld physics, i.e., what are the basic building blocks of matter and how they interact. One of the greatest achievements of the ATLAS experiment was the discovery of the Higgs boson. The Nobel Prize in 2013 was awarded to theorists who predicted it.
We already created a well-working environment for job submissions to IT4Innovations supercomputers. Jobs are sent automatically by a production system, and optimisation of CPU usage was done using HyperQueue developed by IT4Innovations.
Accuracy and precision for extended systems X
Call: 27th Open Access Grant Competition; OPEN-27-22
Researcher: Jiří Klimeš
Institution: Charles University in Prague
Field: Material Sciences
Many molecules can crystallise in different crystal structures, called polymorphs. For example, glycine can form β a γ structures, shown in the figure. It is important to know the polymorphs of pharmaceutically active molecules to avoid crystallisation in an unwanted structure. Computational methods based on quantum mechanics have been very useful to determine the structures and energies of possible polymorphs.
Within the project, we will consider two aspects of crystal energy calculations. First, we will test a method we have developed to reduce the error caused by neglecting core electrons in the calculations. Second, we will test the effect of different numerical parameters on the calculation of polymorph energies. The data obtained will lead to achieving higher reliability of crystal energy calculations and reduced computational time required to obtain the results.
Our long-term work goal is to develop methods for reliable predictions of the cohesive properties of molecular solids. Our research is supported by ERC within the APES grant (Accuracy and Precision for molecular solids, Horizon 2020 No. 729721).
Earth´s polar regions have been one of the most affected by recent climate change. Accelerated glacier melt, sea ice extent reduction, and changes in snow cover dynamics are among the most prominent impacts. Consequently, sensitive polar ecosystems are forced to adapt themselves to changing conditions.
The main goal of our project is to run a simulation of the climate in the Antarctic Peninsula region in the period 2000–2100. This area, where also the J. G. Mendel Czech Antarctic Station is located on James Ross Island, is characteristic of the glaciers' extremely high sensitivity to predicted air temperature changes.
The climate evolution will be simulated in a high spatial resolution by the WRF model. This allows better representation of local complex topography on the climate compared to available global models output. A smaller part of the available computational resources will be used for a very detailed simulation of meteorological conditions and snow cover processes in the study area.
Climate variability and atmosphere-glacier interaction on James Ross Island, Antarctica
Call: 27th Open Access Grant Competition; OPEN-27-14
Researcher: Michael Matějka
Institution: Masaryk University
Field: Earth Sciences
Population genomics of gray wolf in Central Europe
Call: 27th Open Access Grant Competition; OPEN-27-33
Researcher: Sára Simandlová
Institution: Charles University in Prague
During the 21st century, the population of the common wolf in Central Europe has been slightly rising. At the same time, the methods for obtaining genetic data from animal populations are improving over time. Pavel Hulva's laboratory is responsible for genetic monitoring of the wolf in the Czech Republic and Slovakia and is a member of several international consortia dealing with wolf genetics. Therefore, we have a large number of samples, including tissues from dead individuals, which are suitable for genomic analyses. As part of this research, we are monitoring whether wolf populations across Central Europe are only co-existing or interbreeding. Furthermore, we estimate the effect of landscape fragmentation on genetic variation and the emergence of possible adaptations in the genome. Due to the data and computational demands of comparative and population genomics, we decided to participate in a grant competition. As a result, we are now proud users of the Karolina, Barbora, and LUMI-C supercomputers.
The interplay between magnetic fluctuations and superconductivity is one of the central issues in unconventional superconductors such as iron-based pnictides/chalcogenides, high-TC cuprates, and newly discovered uranium-based heavy-fermion systems featuring signatures of the spin-triplet Cooper pairing mechanism. Indeed, compounds belonging to the U-Te system that exhibit both strong electron correlations and magnetism are considered as promising candidates for realizing the chiral-triplet topological superconductivity, and hence they are materials of interest in quantum computing. Their unique properties are expected to be dramatically changed by external pressure and magnetic field.
The present research addresses exploration and understanding of the unconventional superconducting behaviour under external pressure of some selected binary compounds from the U-Te phase-space. The results of this project can deliver basic knowledge relevant also for other materials with unconventional types of superconducting pairing and topological superconductivity, which can find application in future quantum technologies.
This research will support the ongoing experimental studies performed within the Czech Science Foundation (GAČR) project No. 22-22322S entitled Unconventional superconductors under extreme conditions (co-PI Dr Dominik Legut, IT4Innovations).
Interplay between magnetism and superconductivity in the U-Te system under extreme conditions
Call: 27th Open Access Grant Competition; OPEN-27-37
Researcher: Urszula D. Wdowik
Field: Materials Science