…of zeolite catalysts in order to carry out very specific syntheses of high-value chemicals. Periodic DFT methods permit investigations of properties of zeolite-based catalysts which are needed for their fine-tuning. DFT calculations are complementary to experimental examinations and together they can provide more complex knowledge of the properties of the studied catalysts and the reactions they catalyze.
…glycoside hydrolases. These enzymes are therefore potential targets for directed drug development. Deep knowledge of the processes involved in glycosylation is a key prerequisite for the understanding of complex biological processes and medical applications. This project focuses on the study of the reaction mechanism of a glycosyltransferase with the use of state-of-the-art QM/MM molecular dynamics methods.…
…by the motion of the star in the medium are spreading both downwards and outwards and hence influence the accretion rate on the black hole and the density distribution in the disc. To see the complicated structure of the outflow and inflow, robust 3D simulations are needed with resolution high enough to capture the details of the flow close to the black hole horizon while stretching far enough to see…
…well resolve all processes during such short time interval. Thus, numerical simulations are indispensable tool for this scientific research. However, such simulations in real 3D geometry, which enables to assess important multidimensional effects, are very demanding on computational resources. To investigate acceleration regimes in detail, we plan to use particle tracking in our multidimensional simulations.
…rate over cities through the so-called urban heat island (UHI) but also induce changes in other relevant meteorological variables. This study aims to evaluate the impact that different combinations of urban, microphysics, and convective parameterizations have on a number of meteorological variables, including temperature, wind and those related to cloud/rain microphysics. Simulations are performed using the…
…in the lungs. In vivo studies in infants and children are prohibited, in vitro studies very limited therefore in silico (computational modeling) is a promising way. For that we need extremely powerful computers to allow for high number of control volumes reaching an order of 100 million to approach Direct numerical simulation. This could be enabled using lattice Boltzmann technique instead of solving Navier-Stokes…
…time. There is also a strong interaction between simulated phenomena which are limiting the application of a suitable computational method. For this applications are asked accurate model of turbulent flow field which can be obtained by using complex turbulence models such as LES or hybrid RANS-LES turbulence model. These project is supported by by the Technology Agency of Czech Republic (grant no. FW01010519).
…in detail the interaction between liquid distribution and the efficiency of gas capture. Therefore the main goal of this project is to consider the RPB as a whole and using 3D computational modelling with subsequent limited validation to unveil the interconnection and the influence of individual RPB segments on CO2 capture and to optimize their capture efficiency. Due to practically impossibility of…
…150 000 jádrohodin Abstrakt: The project is focused on numerical modeling of flow around objects in the atmospheric boundary layer. This issue is complicated mainly due to the atmospheric turbulence, which requires the use of advanced numerical models of the flow coupled with detailed computational mesh of the domain. This research will contribute to bigger efficiency in design of building structures.
…to obtain a solution to the Schrödinger equation while avoiding numerically challenging calculations needed in classical computation to this equation. The outcomes of this project will help scientists investigate atomic states using less computational power and will also open the door to investigation more complex atomic systems that could not be solved using classical methods of numerical mathematics.
…Considering the extraordinary mechanical properties of 2D materials, it brings accordingly a scientific curiosity whether the strong 2D materials may form strong thin interface in the bulk materials. In combination with the strongest size of nanocrystallites, whether it may strengthen/harden the bulk materials to be superhard. In this project, taking graphene and several TM carbides/nitrides as prototypes, we…
…trained on outside data, including an initial speaker diarization necessary for rough pre-segmentation. We will introduce modified objective functions with aggregation over segments that will be used to train a competitive ResNet-based embedding extractor, but without the need of a large-scale, fully annotated dataset. We intend to release a codebase that allows training on data that could not be so-far…
…It is determined by the magneto-crystalline anisotropy energy (MAE), the energy to rotate the magnetization from the easy to the hard direction. In a recent work we demonstrated a computational approach to predict hard magnetic phases in the Fe-Ta binary system. Interestingly, some predicted Fe_{1-x}Ta_{x} structures resemble the Fe_{2}Ta Laves phase with some partial occupancy of the Fe…
…However, because of their high computational cost the most accurate methods (GW, coupled clusters) are quite limited (e.g. they cannot be used to model reactions or screen a large number of compounds). In this project, we will explore whether density functional theory, which is a much more efficient method typically including empirical parameters, can be used in place of the aforementioned expensive…
…and phonon modes for control of magnetism. Řešitel: Eugen Hruska OPEN-30-9 Predicting drug candidate metabolism Karolina CPU Alloc=478; Karolina GPU Alloc=300 Drug metabolism estimation plays a vital role during the development of pharmaceutically active compounds. To improve the reliability of computational drug metabolism prediction, high-throughput physics-driven ab initio calculations will be performed.
…models benefit from the combination of a huge amount of unlabeled text data available on the Internet, self-supervised training methods motivated by learning skills of a human brain and still increasing computational power of high-end GPU and TPU clusters.The main idea behind text-based Transformers is to let the model read as much text as possible during the pre-training phase in order to…
…several companies in their paths to more innovative products and services. 16:40 - 17:00 AI-activities and infrastructures at HLRS – Oleksandr Shcherbakov (NCC DE – HLRS) The High-Performance Performance Computing Centre Stuttgart (HLRS) is driving the uptake of big data analytics, artificial intelligence and machine learning while using HPC-based infrastructures for more than six years. This talk will…
…Asit Kr, Senkerik Roman, Viktorin Adam, Zelinka Ivan, Masegosa Antonio David: Using spatial neighborhoods for parameter adaptation: An improved success history based differential evolution. Swarm and Evolutionary Computation, 2022. DOI 10.1016/j.swevo.2022.101057, IF 10.267 (JIMP) → Tu Lam-Thanh, Nguyen Tan N., Duy Tran Trung, Tran Phuong T., Vozňák Miroslav, Aravanis Alexis, I.: Broadcasting in Cognitive…
…of interfaces in selected transition-metal disilicides Alokace:: 4640000 jádrohodin Hlavní řešitel: Martin Rusek Projekt: Analysis of time series Alokace:: 95000 jádrohodin Hlavní řešitel: Pavel Jungwirth Projekt: Computational study of solvated electron in liquid ammonia Alokace:: 2515000 jádrohodin Hlavní řešitel: Rene Kalus Projekt: Phase changes in mercury clusters Alokace:: 422000 jádrohodin Hlavní řešitel:…
…open software platform has created a port of TensorFlow, which will allow us to utilize AMD HPC resources for our research. We aim to create benchmarks that will serve as a baseline for LUMI users, and also allow us to compare them with the same benchmarks ran on the Karolina supercomputer. For this purpose, we will train popular deep learning architecture on different tasks and gather various metrics.
…– Morris Riedel (UOI – RAISE) 15:20 – 15:40 AI modelling of wetting hydrodynamics – Andreas Demou (CYI – RAISE) 15:40 – 16:00 Case Study – Helping the Oil and Gas sector add machine learning components to monitor and discard faster low-quality material – Nikos Bakas (NCK GR) 15:40 – 16:00 When AI meets CFD – Michal Kravcenko (NCK CZ) 16:00 – 16:20 Odpolední přestávka 16:20 – 17:20 Paralelní sekce…
…stupně vzdělání i odborných znalostí. Cílem projektu je nejen vzdělávat širokou veřejnost, ale také inspirovat mladou generaci visegrádských zemí ke studiu vědeckotechnických oborů. https://superheroes4science.eu Společné vedení doktorského studijního programu VŠB-Technickou univerzitou Ostrava a Norwegian University of Science and Technology Číslo projektu: EHP-CZ-ICP-1-013 Záměrem projektu je implementace…
…a k návaznosti na předpokládané patentové výstupy, hospodářské smlouvy nebo jiné aplikované výsledky. Váha 50 % bude přiřazena hodnocení dosažených výsledků předcházejících projektů IT4I registrovaných na https://scs.it4i.cz/publications. V průměru očekáváme 1 dosažený výsledek na projekt. Toto bude aplikováno na všechny projekty starší 15 měsíců. Uchazeč bude o výsledku soutěže vyrozuměn do 35…
…a k návaznosti na předpokládané patentové výstupy, hospodářské smlouvy nebo jiné aplikované výsledky. Váha 50 % bude přiřazena hodnocení dosažených výsledků předcházejících projektů IT4I registrovaných na https://scs.it4i.cz/publications. V průměru očekáváme 1 dosažený výsledek na projekt. Toto bude aplikováno na všechny projekty starší 15 měsíců. Uchazeč bude o výsledku soutěže vyrozuměn do 35…
…divertor operation, during which a “cushion” of neutral particles is created by injecting neutral gas between the ionized plasma and the material surface. This mode has been recently achieved in the COMPASS tokamak both in the standard and the reversed configuration of the magnetic field. A radically different behaviour was observed in each of the aforementioned configurations, mainly in the spatial distribution…
…termojaderné fúze. Projekt Dr. Michaela Komma získal 300 000 jádrohodin v rámci 10. Veřejné grantové soutěže a zabývá se modelováním depozice tepla neseného částicemi plazmatu na komponenty první stěny (plasma-facing components, doslovně části reaktoru dívající se na plazma). Výzkum je zaměřený na experimenty na tokamaku WEST, který se nachází v Cadarache v jižní části Francie, a ve kterém se budou…
…ve výši 3,3 miliony jádrohodin využije Zarabdi-Poor pro nalezení nejvhodnějších organokovových struktur, které poté budou syntetizovány a experimentálně ověřeny v laboratoři. Tento výzkum je součástí projektu COMPSTORE, jenž je financován programem Evropské unie Horizont 2020 v rámci Akce Marie Skłodowska-Curie a spolufinancován Jihomoravským krajem. Projekt je realizován v rámci výzkumné skupiny prof.…
…SC 16 (The International Conference for High Performance Computing, Networking, Storage and Analysis) konaná v Salt Lake City a Transportation Research Arena 2018 konaná ve Vídni. https://web.fe.up.pt/~specs/projects/antarex/ Slovo partnera Radim Cmar Sygic, a.s. “Spolupráce s IT4Innovations a využívání jejich zkušeností a zdrojů v oblasti superpočítačů a modelování dopravy rozšiřuje naše schopnosti a…
…Naši výzkumníci disponují komplexním know-how v nasazení výpočetních balíků pro řešení průmyslové praxe. Jedná se jak o komerční programové balíky, jako jsou ANSYS Multiphysics, Fluent, CFX, Comsol Multiphysics, tak i open source balíky, jako jsou OpenFOAM, Code Saturne, Code-Aster, Elmer, Calculix apod. Tvorba automatizovaných nástrojů pro numerické simulace Nabízíme tvorbu automatizovaných, na…