10th Users' Conference of IT4Innovations

Session

Poster Session

5 Nov 2026, 17:30

atrium (IT4Innovations)

45. From chemical ordering to mass transport: Machine-learning atomistic simulations of cubic TiAlON

Pavel Ondračka (MUNI)

05/11/2026, 17:30

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

Titanium aluminium nitride (TiAlN) is a benchmark protective coating. Incorporating oxygen can delay thermally induced phase transformations by up to 300 °C, but this enhanced thermal stability comes at the cost of a lower elastic modulus. Understanding how chemical disorder, vacancies, and local atomic reconstructions control this trade-off and influence high-temperature mass transport...

32. Effects of Hydrogen Occupation on the Magnetic and Electronic Properties of LaNi5- and LaNiSn-Based Hydrides: A DFT Study

Kateřina Dočkalová

05/11/2026, 17:31

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

Solid-state hydrogen storage has become an attractive alternative to conventional hydrogen storage options, such as compressed gas or cryogenic liquid hydrogen, due to its higher operational safety, lower energy demands, and high volumetric hydrogen density. This type of storage is based on the incorporation of hydrogen atoms into the lattice of a host compound, forming metal...

65. Use of open data for training machine-learning interatomic potentials

Pavel Ondračka (MUNI), Šimon Kratochvíl

05/11/2026, 17:32

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

With machine learning and its use in science rapidly growing in popularity, the need for high-quality training data is increasing. Most researchers however train their models either on their own data or on curated databases. With the growing emphasis on open science, a large amount of data from other researchers is now openly available, but such data often come without any guarantee of...

46. Roofline Benchmarking and CPU-to-CPU Variability of Barbora NG

Daniel Velicka (IT4Innovations, VSB-TUO)

05/11/2026, 17:33

Computational Sciences & Informatics (e.g. AI, HPC, Data Science)

Poster

Barbora NG is the latest CPU-based supercomputer operated by IT4Innovations, consisting of 144 nodes, each equipped with two Intel Xeon 6952P processors. Benchmarking its sustainable performance is therefore an important step in assessing its energy efficiency and identifying potential performance bottlenecks of this new HPC platform.

In this work, we utilize a Roofline benchmark with a...

68. Modeling of High-Quality Electron Beam for a Compact EUV Free-Electron Laser

Mihail Miceski

05/11/2026, 17:34

Physics (e.g. High-Energy Physics, Plasma Physics, Quantum Physics)

Poster

Laser-plasma accelerators (LPAs) can produce electron beams with high peak current and low emittance, making them attractive drivers for compact free-electron lasers (FELs). However, the large angular divergence and energy spread of LPA beams make efficient beam transport and FEL amplification challenging.

In this work, we simulate the generation of an LPA electron beam with the...

54. Multi-Level Compression for Direct Volume Rendering

Markéta Faltýnková

05/11/2026, 17:35

Computational Sciences & Informatics (e.g. AI, HPC, Data Science)

Poster

Efficient visualization of volumetric data produced by large-scale simulations requires compression to limit memory usage. We propose a lossy, multi-level compression technique designed for direct volume rendering of large scalar fields. Our approach represents the input volume as a hierarchy of grids containing polynomial coefficients, which adaptively approximate the fine-scale features...

69. Effective solution of differential equations on highly parralel architectures

Petr Bém

05/11/2026, 17:36

Computational Sciences & Informatics (e.g. AI, HPC, Data Science)

Poster

Ordinary differential equations (ODEs) are used for simulating and modelling real-world problems. Such problems consist of thousands to millions of equations. Nowadays, the graphical processing units are massively parallel devices that are used to accelerate many computations. The aim of this paper is to show the possibilities of solving such systems on highly parallel systems, namely...

71. Simulation Model of the Mitochondrial Ribosome

Rudolf Kvasňovský (University of Chemistry and Technology)

05/11/2026, 17:37

Computational Sciences & Informatics (e.g. AI, HPC, Data Science)

Poster

Mitochondrion is a cellular organelle responsible for several crucial biochemical pathways. One of the most important is the respiratory chain followed by oxidative phosphorylation (OxPHOS), which is essential to produce cellular energy in the form of ATP. The reactions of the respiratory chain are carried out by respiratory chain complexes (RCCs). The genetic information for the synthesis of...

73. Anharmonic Effects in Tin Studied by MLIP

Petr Sestak (Academy of Sciences of CZ, Institute of Physics of Materials)

05/11/2026, 17:38

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

The $\alpha$–$\beta$ phase transition in tin represents a challenging problem for atomistic simulations due to the small free-energy difference between the two phases and the importance of finite-temperature effects. Accurate evaluation of these effects requires simulations beyond the time and length scales typically accessible by first-principles methods. Machine-learned interatomic...

63. Momentum-Resolved Energy-Loss Spectroscopy of Molybdenum Disulfide: First-Principles Interpretation of Experimental Spectra

Michal Štulpa (Department of Condensed Matter Physics, Masaryk University)

05/11/2026, 17:39

Physics (e.g. High-Energy Physics, Plasma Physics, Quantum Physics)

Poster

Electron energy-loss spectroscopy (EELS) is an experimental technique used in transmission electron microscopy to probe single-particle and collective excitations, including excitons and plasmons. Momentum-resolved EELS goes beyond studying the energies of these excitations by revealing their dispersion as a function of momentum transfer, an important physical quantity. Experimental spectra...

70. Laser Wakefield Acceleration in Discharge-Generated Plasma Channels

Alex Whitehead (ELI-ERIC (ELI-Beamlines Facility))

05/11/2026, 17:40

Physics (e.g. High-Energy Physics, Plasma Physics, Quantum Physics)

Poster

Laser-plasma accelerators (LPAs) have demonstrated the capability to produce high-energy, high-quality electron beams over compact distances. A key challenge is to maximise the coupling efficiency between the laser pulse and the accelerating plasma structure. One promising approach is to guide the laser pulse through a preformed plasma channel, maintaining the laser focus over extended...

59. Radiation resistant refractory high entropy alloys

Mr Oussama Madyouni (Faculty of Electrical Engineering - CTU in Prague)

05/11/2026, 17:41

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

Refractory High Entropy Alloys (RHEAs) such as the BCC NbMoTaW system represent a promising class of structural materials for advanced nuclear reactors due to their exceptional physical and mechanical properties. In nuclear environments, structural materials face severe irradiation damage, which is driven by the accumulation of microscopic irradiation defects such as displacement-induced...

11. Blood Cell Membrane Models for Nanoparticle Delivery Systems

Petra Čechová (Regional Centre of Advanced Technologies and Materials, Czech Advanced Technology and Research Institute (CATRIN), Palacký University Olomouc: Olomouc, CZ)

05/11/2026, 17:42

Life Sciences & Medicine (e.g. Bioinformatics, Biophysics, Genomics)

Poster

Medical drug delivery is a rapidly developing field, including a wide range of nanocarrier used to increase the drug's amount in the target cells and decrease its potential side effects. However,a precise targetting of the delivery to other organs than liver remains a challenge. A novel polymer-based i-Bind nanocarrier has been shown to hitchhike on blood cells, with different affinities to...

26. Hardware drift and the accuracy of molecular properties from quantum computers

Przemyslaw Grenda (Charles University)

05/11/2026, 17:43

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

Quantum chemistry on quantum hardware requires estimating expectation values from repeated circuit measurement. Recent hardware results suggest this choice is less innocent than it looks: beyond a certain point, additional shots stop improving accuracy, plausibly due to hardware-induced drift of parameters.¹ Existing adaptive stopping strategies monitor the raw output distribution...

48. Bringing Regional Traffic Simulation to HPC

Pavlína Smolková (IT4Innovations (VSB-TUO))

05/11/2026, 17:44

Computational Sciences & Informatics (e.g. AI, HPC, Data Science)

Poster

Regional traffic simulation supports mobility analysis and traffic forecasting by generating detailed vehicle movement data under different demand and road network scenarios. Producing these datasets requires large numbers of vehicles to be simulated and routes to be recalculated as traffic conditions change. Repeating the simulations with different settings creates two computational...

7. First principles study of chalcogen vacancy effect on the optoelectronic and photocatalytic properties of transition metal dichalcogenides monolayers

Tahir wahab (Czech Technical University in Prague)

05/11/2026, 17:45

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

In working conditions, chalcogen vacancies spontaneously occur in two-dimensional transition metal dichalcogenides (TMDCs) monolayers, affecting their optoelectronic and photocatalytic properties. To study how chalcogen vacancies affect such properties, we use quantum mechanical calculations considering prototypical MX2 (M = Mo, W, X = S and Se) TMDCs monolayers. Structural optimisations show...

44. HPC-Enabled Real-Time Monitoring of Aseptic Gene Therapy Manufacturing Using Computer Vision

Nikola Cudráková

05/11/2026, 17:46

Computational Sciences & Informatics (e.g. AI, HPC, Data Science)

Poster

Maintaining consistent quality in pharmaceutical manufacturing is especially challenging in the manual production of gene therapy medicinal products, where operator interactions within isolator environments play an important role. Continuous monitoring can provide additional information about the manufacturing process and support its documentation, evaluation, and traceability. This work...

38. A Comprehensive Stability Classification and Dynamical Analysis of a Brain-Inspired Coupled Rössler-Type System

Haseeba Sajjad (IT4Innovations)

05/11/2026, 17:47

Mathematics (e.g. Numerical Analysis, Optimization, Statistics)

Poster

A deeper understanding of how parameter variations and initial-condition uncertainty influence the behavior of nonlinear dynamical systems is essential for reliable stability and sensitivity analysis. Nonlinear systems can exhibit substantially different responses under changes in system parameters and initial conditions, making it important to systematically identify the factors governing...

62. Biased-exchange metadynamics of nascent peptide-accompanied rearrangements of the ribosome catalytic center

Josef Cikhart

05/11/2026, 17:48

Life Sciences & Medicine (e.g. Bioinformatics, Biophysics, Genomics)

Poster

Nascent peptides can regulate gene expression while they are still being synthesized, using interactions within the ribosomal exit tunnel to interrupt elongation. The Vibrio export-monitoring peptide (VemP) links protein export to translational control. Its compact C-terminal helix lies next to the peptidyl-transferase center (PTC), where peptide bonds are formed, and constrains conserved...

10. Tuning magnitude and direction of lattice thermal conductivity in transition metal dichalcogenide heterobilayers

Mr Elliot Perviz (Czech Technical University)

05/11/2026, 17:49

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

We investigate the nanoscale mechanisms determining in-plane lattice thermal conductivity (LTC) of pristine and W-doped MX$_2$-M$^{\prime}$X$^{\prime}_2$ transition metal dichalcogenide heterobilayers in both phonon and relaxon bases. For the W-doped systems, we evaluate the anharmonic force constants using machine-learning potentials trained on first-principles data. Pristine heterobilayers...

50. Case study: Six months of work from heat flow simulation to the arrow of time experiment.

Ladislav Ničman

05/11/2026, 17:50

Energy (e.g. Power Systems, Hydrogen Technologies, Battery Research)

Poster

Learning with humility & Celebrating 10th Users' Conference of IT4Innovations

First FTA: meeting the Karolina computer with a simple code for heat flow in iron. Second FTA: testing the VLQ system as the first user, creating a quantum Hello World, and repeating the IBM arrow of time test. Third FTA: quantum simulations of iron atoms, changed to carbon because of a 24-qubit hardware...

28. Privacy-preserving federated learning with light-weight attention improved CNNs for automated leukemia detection across distributed medical imaging

Muhammad Zeerak Awan (VSB - Technical University of Ostrava)

05/11/2026, 17:51

Computational Sciences & Informatics (e.g. AI, HPC, Data Science)

Poster

This research work describes a lightweight, secure, and interpretable federated learning framework for automatic leukemia classification, which identifies and addresses various problems regarding clinical data security and collaborative model building among partnering healthcare organizations. This framework employs a distributed learning paradigm that allows a number of healthcare facilities...

24. Influence of the N/P ratio on Lipid Nanoparticle's structure and behaviour

Adéla Chadalíková (CATRIN, VŠB-TUO)

05/11/2026, 17:52

Computational Sciences & Informatics (e.g. AI, HPC, Data Science)

Poster

Lipid nanoparticles (LNPs) are drug delivery vehicles that are widely used and FDA-approved. Their main purpose is to safely and efficiently deliver a drug — most commonly a nucleic acid — to target cells, where subsequent processes such as vaccination or gene silencing take place. Despite their widespread use, encapsulation and delivery efficiency remain relatively low; improving this...

57. Polypyridine Iron Complexes in Elektro- & Photocatalytic CO2 Reduction

Florian Lemken (Institute of Organic Chemsitry Biochemistry, Czech Academy of Sciences)

05/11/2026, 17:53

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

Carbon dioxide (CO2) emissions of the industrial and power sector have been identified as one of the primary driving-forces of anthropogenic climate change.1 Hence, carbon capture technologies and the subsequent utilisation of captured CO2 are expected to surge dramatically w.r.t. their industrial importance. One promising utilisation is the reduction of CO2 to CO (CO2RR), a major component of...

22. Regional climate projections of non-CO2 forcers and their impact on climate and air quality using RegCM5-Chem

Natália Machado Crespo (Charles University)

05/11/2026, 17:54

Earth Sciences (e.g. Climate Science, Geophysics, Hydrology)

Poster

Despite the well-established role of CO₂ in climate change, significant uncertainties remain regarding the impacts of non-CO₂ radiative forcers, including aerosols, methane, and tropospheric ozone, due to their complex atmospheric interactions and strong regional variability. This presentation assesses the climate and air quality effects of these non-CO₂ radiative forcers using high-resolution...

55. Predicting polymorphs of pharmaceutical co-crystals via crystal structure prediction

Petr Touš

05/11/2026, 17:55

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

Accurately investigating the polymorphism of a given compound is an important part of material science in various areas. The number of polymorphs a compound can form and the relationship between them greatly influences the applicability of the compound for industrial usage for example. However, polymorphism has even greater implications for the field of pharmaceuticals and drug forms, both in...

30. Spectroscopy Enhanced by Two-Dimensional Materials for the Detection of Free Heme Associated with Intravascular Hemolysis

Angarag Munkhbat

05/11/2026, 17:56

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

Two-dimensional materials are well established as highly effective substrates for Surface-Enhanced Resonance Raman Spectroscopy (SERRS) due to their strong chemical enhancement mechanisms and high molecular absorption, which enables the detection of biomolecules with improved sensitivity and selectivity. The iron-protoporphyrin ring complex, also known as heme, is the essential functional core...

8. Thermoelectric properties of defective scandium nitride nanostructures from first principles

Luigi Cigarini (IT4Innovations, VŠB – Technical University of Ostrava)

05/11/2026, 17:57

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

The thermoelectric properties of scandium nitride (ScN) thin films vary significantly with the experimental conditions [1,2]. In this context, it is well established that structural defects and chemical impurities play a crucial role, affecting the thermoelectric performance of ScN nanostructures [3,4]. Nevertheless, the underlying transport mechanisms and how they are affected remain unclear....

16. Machine Learning for Predicting Lignin Solubility and Guiding Solvent Selection

Zaheer Abbas (University of Chemistry and Technology, Prague)

05/11/2026, 17:58

Computational Sciences & Informatics (e.g. AI, HPC, Data Science)

Poster

Lignin is a structurally complex heteropolymer that has growing interest as a renewable feedstock for producing aromatic chemicals, biofuels, and bioplastics. One of the key obstacles in lignin valorisation is the compositional and structural variability of lignin obtained from different biomass sources, which makes it difficult to design efficient and generalizable processing strategies....

23. Effects of sequence on the conformational ensembles of ribosomal protein fragments

Jan Heblt (VŠCHT)

05/11/2026, 17:59

Life Sciences & Medicine (e.g. Bioinformatics, Biophysics, Genomics)

Poster

The ribosome is a ribonucleoprotein complex responsible for protein synthesis, with ribosomal proteins surrounding and interacting with the highly conserved RNA catalytic core. Some protein fragments located close to the peptidyl transferase center adopt characteristic backbone conformations in the ribosome. Our previous molecular dynamics simulations showed that isolated ribosomal protein...

35. Atom-scale contributions to nanofriction response in transition metal dichalcogenides

Mr Suresh Ravisankar (Czech Technical University in Prague)

05/11/2026, 18:00

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

We investigate the nanoscale friction behaviour of MX$_2$ monolayers (M = Mo, W; X = S, Se) on Au(111) and Ag(111) substrates with a silicon tip using classical molecular dynamics simulations with machine-learning-based force fields. This approach enables an accurate description of tip-surface interactions and friction mechanisms at the atomic scale. We observe a pronounced nonmonotonic...

67. A Quantum Perspective on Interval Power Flow

Michal Belina (IT4Innovations, VSB – Technical University of Ostrava, 17. listopadu 2172/15, 708 00 Ostrava-Poruba, Czech Republic)

05/11/2026, 18:01

Energy (e.g. Power Systems, Hydrogen Technologies, Battery Research)

Poster

The integration of wind and solar generation leaves grid operators with input data known only within ranges. Interval power flow (IPF) seeks guaranteed bounds on bus voltages and line flows given interval-valued injections and loads. Classical approaches based on interval and affine arithmetic propagate these intervals through the power flow equations and suffer from the wrapping effect:...

43. Density functional theory simulations of hydrogenated graphene supported by machine learning

Jiří Richter (Brno University of Technology, Faculty of Mechanical Engineering, Institute of Physical Engineering)

05/11/2026, 18:02

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

Hydrogenation of graphene is a promising route toward tailoring its electronic properties, including opening the band gap required for transistor applications and advancing hydrogen-storage platforms. Industrial processing techniques—such as exposure to atomic beams, plasmas, or chemical functionalization—depend on the consecutive deposition of individual atomic species onto the surface. As...

36. Many-body errors of quantum chemistry methods

Jiri Klimes (Faculty of Mathematics and Physics, Charles University)

05/11/2026, 18:03

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

Density functional theory (DFT) methods are widely used to study properties of molecular solids. This is due to the manageable computational cost of the calculations and acceptable accuracy. This is true also for calculating properties of polymorphs. However, it is also known that part of the success of DFT when applied to, e.g., calculation of energy differences between polymorphs comes from...

39. Energy-optimized scaling laws for laser-driven electron accelerators

Dr Petr Valenta (Beamlines Facility, Extreme Light Infrastructure ERIC)

05/11/2026, 18:04

Physics (e.g. High-Energy Physics, Plasma Physics, Quantum Physics)

Poster

Laser wakefield acceleration promises compact electron accelerators for applications in medicine, industry, and fundamental science. Yet, despite rapid progress, accurately predicting the electron energy attainable in a given experimental configuration and the acceleration length required to reach it remains an open challenge. Here we use Bayesian optimization combined with advanced...

40. From Batch Jobs to AI Services: Training and Inference Workflows on HPC

Tomáš Martinovič (IT4Innovations, VŠB - Technical University of Ostrava)

05/11/2026, 18:05

Computational Sciences & Informatics (e.g. AI, HPC, Data Science)

Poster

AI workloads on typically involve two distinct usage patterns: scheduled training and fine-tuning jobs, and interactive model inference. Both require access to accelerator resources, but differ substantially in how these resources are allocated and used.

The AI Training App, built on the LEXIS Platform, provides a unified interface for both modes. For training, it simplifies data...

41. Quantum-Circuit Tensor Networks for Correlated Superconducting Nanostructures

Jan Hojač (Institute of Physics of Materials, Czech Academy of Sciences, Brno, Czech Republic)

05/11/2026, 18:06

Physics (e.g. High-Energy Physics, Plasma Physics, Quantum Physics)

Poster

Artificial nanostructures built from magnetic atoms, molecules, or quantum dots coupled to superconducting substrates offer a tunable platform for realizing correlated quantum states and, eventually, designer quantum materials. Extending such few-site structures toward larger artificial quantum materials quickly leads to strongly correlated many-fermion problems that challenge established...

49. SELECTING VAN DER WAALS FUNCTIONALS FOR 2D MAGNETS: A DFT BENCHMARK FOR STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF CHROMIUM TRIHALIDES (CrX₃)

SUBHASMITA RAY (POSTDOCTORAL RESEARCHER, CHARLES UNIVERSITY)

05/11/2026, 18:07

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

Two-dimensional van der Waals (vdW) magnets such as the chromium trihalides CrX₃ (X = Cl, Br, I) suit spintronic and magneto-optical heterostructures. First-principles methods struggle to describe them: strong intralayer covalent bonding coexists with weak interlayer dispersion, semi-local functionals overestimate interlayer spacing and underestimate exfoliation energy, and localized Cr 3d...

19. Kinetic study of shock formation in protostellar jets

Jakub Gazdoš (FZU AVČR)

05/11/2026, 18:08

Physics (e.g. High-Energy Physics, Plasma Physics, Quantum Physics)

Poster

Synchrotron radio emission has been detected from jet termination regions of young stars, indicating the presence of relativistic electrons. Non-thermal electrons are most probably accelerated through the Fermi I acceleration. However, thermal electrons in the jet are not energetic enough to traverse the shock. This brings up the need for an electron pre-acceleration mechanism. We perform...

20. Influence of Antisite Defects on the Stability of Martensitic NiTi

Petr Jaroš (Ústav termomechaniky AVČR v.v.i.)

05/11/2026, 18:09

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

The martensitic phase of NiTi has long posed a challenge for first-principles modelling due to the discrepancy between the experimentally observed monoclinic B19′ structure and the B33 structure predicted by density functional theory as the low-temperature ground state. Recent molecular-dynamics simulations have shown that vibrational entropy can stabilize the B19′-like phase at finite...

74. Evaluating Generative Structural Models Against Multi-Microsecond Molecular Dynamics for Intrinsically Disordered Ensembles: Lessons from p53 TAD1

Michael Bakker (Charles University)

05/11/2026, 18:10

Life Sciences & Medicine (e.g. Bioinformatics, Biophysics, Genomics)

Poster

Previously, protein function was traditionally understood through the structure-function relationship and biological activity. However, a substantial portion of the human proteome contain intrinsically disordered proteins and regions that lack stable, globular folds. Instead these proteins function through a combination of “fly-casting” effects and transient binding structures which become...

53. Laser-driven acceleration of sub-GeV and GeV high-quality electron beams

Dr Martin Matys (ELI Beamlines Facility, The Extreme Light infrastructure ERIC)

05/11/2026, 18:11

Physics (e.g. High-Energy Physics, Plasma Physics, Quantum Physics)

Poster

Laser–wakefield acceleration (LWFA) [1] is a promising route towards compact high-energy electron accelerators. In this scheme, an intense ultrashort laser pulse propagates through a gas target, driving a plasma wave that can trap and accelerate electrons to relativistic energies over only a few centimeters. LWFA therefore offers a potential path towards compact electron sources for...

17. Atomistic Insights Into Interaction of Doxorubicin With DNA: From Duplex to Nucleosome

Andrea Nedělníková

05/11/2026, 18:12

Computational Sciences & Informatics (e.g. AI, HPC, Data Science)

Poster

Doxorubicin (DOX) is a widely used chemotherapeutic agent known for intercalating into DNA. However, the exact modes of DOX interactions with various DNA structures remain unclear. Using molecular dynamics (MD) simulations, we explored DOX interactions with DNA duplexes (dsDNA), G-quadruplex, and nucleosome. DOX predominantly stacks on terminal bases of dsDNA and occasionally binds into its...

52. Controlled Electron Injection and keV Betatron X-rays from Nanoparticle-Assisted Laser Wakefield Acceleration

Alfred Mishi (Czech Technical University in Prague)

05/11/2026, 18:13

Physics (e.g. High-Energy Physics, Plasma Physics, Quantum Physics)

Poster

Laser wakefield acceleration (LWFA) can generate compact relativistic electron beams, but its performance is often limited by uncontrolled self-injection. In this work, we use quasi-3D Smilei particle-in-cell simulations to study nanoparticle-assisted injection in helium plasma with lithium, aluminium, and copper nanoparticles. These nanoparticles act as localized plasma perturbations that...

25. Magnetic field effect on acoustic wave propagation in cubic ferromagnets

Ievgeniia Korniienko (IT4Innovations)

05/11/2026, 18:14

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

The coupling between spin waves (magnons) and acoustic waves (phonons) is a crucial phenomenon with significant implications for spintronics, magnonics, and quantum materials research [1]. The advance of the computing technology allow us to use numerical methods to investigate magnon-phonon coupling beyond simplified models used so far. We show that a significant role in the magnetic field...

61. Machine-learned interatomic potentials for fracture simulations in hydroxylated silica minerals

Valentína Berecová (Institute of Physics of Materials CAS, v. v. i.)

05/11/2026, 18:15

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

Flint, a cryptocrystalline form of silica, is known for its characteristic conchoidal fracture, which produces smooth, curved surfaces and exceptionally sharp edges. Although this behaviour has been exploited for millennia in the production of cutting tools, the atomistic mechanisms governing crack initiation and propagation in flint remain poorly understood. Direct quantum-mechanical...

56. Simulation-Driven Optimization of Betatron X-ray Sources

Dominik Čáp (Beamlines Facility, Extreme Light Infrastructure ERIC)

05/11/2026, 18:16

Physics (e.g. High-Energy Physics, Plasma Physics, Quantum Physics)

Poster

Laser wakefield acceleration (LWFA) [1,2] is a promising approach for producing compact sources of high-energy electron beams and ultrashort X-ray pulses [3], offering a potential alternative to large-scale synchrotron facilities [4,5] for applications in imaging, materials science, and ultrafast science. One promising strategy for increasing the X-ray yield is the accelerator–radiator...

64. The stability and material properties of Zn5Sb4In2 computed by quantum mechanical calculations

Martin Friák (Institute of Physics of Materials, Czech Academy of Sciences, Brno, Czech Republic)

05/11/2026, 18:17

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

Intermetallic compounds in the Sb-Zn system exhibit excellent thermoelectric properties, which can be further improved by indium alloying. Accurately describing the underlying In-Sb-Zn ternary phase diagram using phenomenological CALPHAD modeling relies on precise input datasets for all constituent phases. Among these, Zn5Sb4In2 represents the sole known ternary compound in the system. This...

37. Implicit solvation models for modern neural network potentials

Erik Andris (IOCB Prague)

05/11/2026, 18:18

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

Modern ML force fields approach the accuracy of Density Functional Theory (DFT) calculations for the properties of organic molecules and their reactions.[1,2] The vast majority of them do not model the effects of the environment, specifically the effect of the solvent.[3] However, correctly modeling interaction of molecules with the solvent is crucial for modeling biological systems and...

27. The Quantum Access Trail: Reach QPUs at EU/National scale with QHEAppE

Jan Swiatkowski (IT4Innovations, VSB - TUO)

05/11/2026, 18:19

Computational Sciences & Informatics (e.g. AI, HPC, Data Science)

Poster

Current quantum computers (QC) are largely operated as single-user systems serving small research groups. Scaling access to thousands of users across the Europe, like institutions as part of the EuroHPC Joint Undertaking (EuroHPC JU), introduces two major challenges.

The first concerns multi-tenancy and resource governance. Users must be organized into projects with allocated quantum...

47. Developing Machine Learning Interatomic Potential for 2D TMDC High Entropy Alloys

Shubham Agarwal

05/11/2026, 18:20

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

Two-dimensional (2D) transition-metal dichalcogenides (TMDCs) exhibit a broad range of attractive electronic, optical, catalytic, and tribological properties. Incorporating multiple transition-metal species into the metal sublattice offers further opportunities for tuning these properties through the high-entropy alloy (HEA) concept. However, the vast configurational space of multicomponent 2D...

42. Magnetoelastic behavior in tetragonal Pt-base compounds

Dr Jakub Šebesta (IT4Innovations, VSB - Technical University of Ostrava, 70800 Ostrava-Poruba, Czech Republic)

05/11/2026, 18:21

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

Energy conversion effects are important in the design of efficient devices; they also involve a direct conversion between magnetic and mechanical energy – the so-called magnetoelasticity, which takes place in various applications such as force sensors, or magneto-acoustically driven low-energy demanding electronics. Mostly, the magnetoelasticity has been thoroughly studied in a high symmetry...

33. Interlayer exchange coupling in antiferromagnetic multilayers with magnetically alloyed spacer

Sergiu Arapan (IT4Innovations VŠB - TU Ostrava)

05/11/2026, 18:22

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

Two layers made of ferromagnetic (FM) materials exhibit an antiferromagnetic (AFM) interlayer exchange coupling (IEC) when separated by a nonmagnetic (NM) material [1]. In addition, the IEC oscillates between the AFM and the FM coupling for a variable width of the NM spacer [2]. The oscillating nature of the IEC with the width of the spacer can be explained by the Ruderman-Kittel-Kasuya-Yosida...

29. Bridging Phonon Dynamics and Nanotribology in TMD Heterostructures via Machine Learning Force Fields

Ravikant Kumar (Department of Control Engineering - KN:G-204, Faculty of Electrical Engineering, Czech Technical University in Prague, Czech Republic)

05/11/2026, 18:23

Materials Science (e.g. Computational Chemistry, Materials Engineering, Nanomaterials)

Poster

In this work, we study the tribological response of transition metal dichalcogenide monolayers interacting with a metallic substrate and a silicon atomic force microscopy tip. High-quality machine learning force fields [1,2] are developed and subsequently used to perform classical molecular dynamics (MD) simulations at room temperature, to investigate the nanofriction behavior under varying...

6. Feature-Complete Multi-GPU Solver for the k-Wave Ultrasound Simulation Toolbox

Oliver Kuník

05/11/2026, 18:24

Computational Sciences & Informatics (e.g. AI, HPC, Data Science)

Poster

Large three-dimensional k-Wave simulations are often limited by the memory capacity of a single GPU, while CPU execution can be prohibitively slow. We present a feature-complete multi-GPU CUDA solver that preserves the global k-space operator, supported physical models, and existing k-Wave workflow while distributing simulation fields across multiple devices. Global three-dimensional FFTs use...

9. Modular multiscale approach to modelling HHG in gases & spectrally selective HHG scheme

Jan Vábek (ELI Beamlines Facility, The Extreme Light Infrastructure ERIC, Czech Republic; Czech Technical University in Prague, Faculty of Nuclear Sciences and Physical Engineering, Czech Republic)

05/11/2026, 18:25

Physics (e.g. High-Energy Physics, Plasma Physics, Quantum Physics)

Poster

We will present the recently released open-source MMA-HHG toolbox (mma-hhg.github.io) for modelling high-harmonic generation (HHG) in gases. The package provides a common framework for coupling the microscopic response of elementary emitters to the local driving field resulting from nonlinear propagation in the macroscopic generating medium, and for coherently combining these contributions to...