Our theoretical study is focused on the medium entropy alloy CoCrNi. By the means of ab initio methods we described the effect of atomic ordering, magnetization and ongoing electronic charge transfer on the alloy‘s phase stability. The ab initio simulations were done on 216 atom supercells in either fcc or hcp crystal lattices. For each crystal lattice type we used six different atomic...
This study examines the parallel computational approach to solving partial differential equations (PDEs). The research employs the method of lines to convert PDEs into systems of ordinary differential equations (ODEs). These ODEs are then solved using an advanced numerical technique based on Taylor series expansion. The effectiveness of this approach is assessed by comparing it to the PETSc...
Shape memory alloys represent a material with unique properties like shape memory effect and superelasticity that are based on diffusionless transformation between high temperature austenite (cubic) and low temperature martensite (monoclinic). Recently introduced Kwinking mechanism shed light into plastic behaviour of martensite, nevertheless, to get complete overview of this effect it is...
Determining the Heisenberg exchange interaction is fundamental for performing the atomistic spin dynamics and micromagnetic simulations of magnetic materials. Usually, the exchange integrals $J_{ij}$ used to describe the interaction of spins in the Heisenberg model, are estimated from ab initio calculations performed for the bulk. One method to calculate the $J_{ij}$ is to apply the...
The development of a complex application code is a complicated task. A minor code change may influence the behavior and performance of the application. For that reason, it is necessary to test new code versions regularly to identify potential issues.
Continuous Integration (CI) is the practice of automatically executing a compilation script and set of test cases to ensure that the...
Non-covalent interactions (NCIs), such as dispersion and induction, play a crucial role in determining the properties of molecular crystals, especially in organic semiconductors (OSCs). Thanks to their customizability and high-value applications, OSCs are seen as promising alternatives to inorganic semiconductors. Unfortunately, their widespread adoption has been hindered by disappointing...
Transition Metal Dichalcogenides (TMDs) are the base materials for diverse technological devices such as photovoltaics, lithium-ion batteries, hydrogen-evolution catalysis, transistors, photodetectors, DNA detection, memory devices, and nanotribological systems. In this investigation we focus on the application of TMDs in tribology, which arises from their characteristic ultralow coefficient...
Scandium nitride (ScN) is a material with high electrical conductivity and a high thermoelectric power factor, making it interesting for thermoelectric conversion applications. Unfortunately, from this perspective, the relatively high thermal conductivity in its bulk form limits its global thermoelectric efficiency. To achieve a configuration that reduces the thermal transport, thin films of...
Simulating and characterizing physical systems is one of the most promising applications of quantum computing. In our research, we focused on electronic structure calculations of gallium arsenide using quantum computer simulator. To access the full energy spectrum we used two variational quantum algorithms (VQAs); Variational Quantum Deflation (VQD) and Subspace Search Variational Quantum...
The ability of ribosomes to catalyze peptide bond formation is attributed to the peptidyl transferase center (PTC), a catalytic site composed solely of ribosomal RNA (rRNA). Within the ribosome, a structurally symmetric region envelops the PTC, and this feature has been observed consistently across diverse species. This intriguing symmetry hints at an ancient evolutionary origin, suggesting...
Quantum machine learning (QML) is a research area that combines algorithms from quantum computing and machine learning into one functional system. This poster presents the results of a concrete example of its successful use to recognize people's gender by their face. This recognition was performed using a learned hybrid quantum neural network that contains both neural layers implemented by a...
Molybdenum disulfide (MoS$_2$) is widely used in lubrication, electronics, catalysis, batteries, and sensing.Those applications require the material to withstand stress, deformation or wear. Understanding the fracture and failure mechanisms of MoS$_2$ under these conditions is essential for improving its performance and reliability. The mechanical behavior of MoS$_2$ is influenced by the...
With the increase of the available computational resources, and software acceleration of molecular dynamics, there is a drive to enlarge the simulated systems as well. Complex biological systems such as the cell membrane contain up to hundreds of various phospholipids, in the form of an asymmetric bilayer. However, the vast majority of molecular dynamics simulations of membrane proteins still...
Ribosomes are the biomolecular factories in charge of protein synthesis and are thus essential for life as we know it. As peptides are formed one amino acid residue at a time, they must pass through the ribosomal tunnel. The narrowest part of the ribosomal tunnel, the constriction site (CS), is formed by extended loops of ribosomal proteins uL4 and uL22 unlike the rest of the tunnel, which is...
The study of impurity effects on grain boundaries is a critical aspect of materials science, particularly in understanding and controlling the properties of materials for specific applications. One of the related key issues is the segregation preference of impurity atoms in the grain boundary region. In this contribution, we employed the on-the-fly machine learning to generate force fields,...
We present an in-depth study of the structural, electronic, magnetic, and lattice dynamical properties of the Fe$_4$(P$_2$O$_7$)$_3$ compound, employing first-principles calculations based on Density Functional Theory (DFT) within the DFT+U formalism. The monoclinic structure of Fe$_4$(P$_2$O$_7$)$_3$ belongs to the P2$_1$/n space group [1], with optimized lattice parameters a = 7.406 Å, b=...
Ultrasound is becoming increasingly popular in non-invasive medical treatments. These procedures often rely on complex ultrasound simulations, which are computationally intensive and time-consuming. The simulations use the pseudo-spectral method with Fourier basis functions to solve differential equations, resulting in a significant portion of the simulation time being dedicated to Fast...
Magnetic materials stand as a key component in the industry. One of the most common and used magnetic material parameters is magnetocrystalline anisotropy, which takes place in permanent magnets, storage devices, etc. Besides, magnetoelastic behavior is widely used in many applications, such as in acoustic actuators, transducers, or sensors, providing desirable fast response and high...
In this contribution we present theoretical framework for quantitative modeling of surface tension of liquids and their mixtures under high pressures. We perform molecular dynamics (MD) simulations (in GROMACS [1]) and apply statistical thermodynamics of solutions (namely Kirkwood-Buff theory) [2]. This allows us to describe solution structure (distribution functions, density profiles) not...
The predicted neutrinoless double-β (0vββ) decay is the crucial phenomenon to prove the existence of the Majorana neutrino, which gives a foundation to a theory to explain the matter prevalence (no anti-matter) of the universe. The nuclear matrix element (NME) of 0vββ decay is an important theoretical quantity to determine the effective neutrino mass and help the detector design for the next...
In the last decade, a swift progress has been made in the coherent control of materials’ excitation beyond the optical cycle (1). In particular, it was established that multi-photon excitation (or tunneling) of electrons manifests itself as transient electronic levels (so-called laser dressing of electrons) in solids (2). This situation can also be described as an excitation of polaritons (2,...
Maghemite (γ-Fe₂O₃) is a biocompatible ferrimagnetic iron oxide that crystallizes in an inverse spinel lattice and can be viewed as magnetite (Fe₃O₄) with a high concentration of iron vacancies. While the magnetic behaviour of maghemite and magnetite is similar, magnetite exhibits higher total magnetic moment. Iron oxide nanoparticles related to maghemite have numerous applications, including...
Quantum computing is a newly emerging information-processing technology that is foreseen to be exponentially faster than classical supercomputers. Current quantum processors are nevertheless very limited in their availability and performance and many important software tools for them do not exist yet. Therefore, various systems are studied by simulating the run of quantum computers. Building...
The first enzyme that bacterial proteins encounter after their birth is the peptide deformylase (PDF). PDF binds to the surface of the ribosome and removes the formyl group from the N terminus of the nascent protein, which emerges from the ribosomal exit tunnel. Based upon structure and sequence similarity, PDFs are divided into Type I, II, and III, with Type I being further divided into...
The distributed computing of the ATLAS experiment at the LHC is using computing resources of the Czech national HPC centre, IT4Innovations. In recent years, it became possible to use computing resources at LUMI HPC through the Czech participation in the LUMI Consortium. This is done by requesting the allocation during grant process at IT4Innovations. In this contribution, I want to describe...
High-performance computing (HPC) offers immense potential for researchers and data scientists to solve complex challenges. However, efficiently managing HPC services and workflow executions remains a significant hurdle. This poster introduces a comprehensive solution designed to optimize the management of HPC services and streamline workflow executions. By enhancing workflow submission...
Thanks to its properties and the technical success of its production, terahertz (THz) radiation is widely used in various fields from agriculture, medicine, and pharmacy to security, high-speed telecommunications, and fundamental research [1]. However, despite the wide variety of THz detectors operating on the basis of diverse phenomena [2], there is still room for their improvement. In our...
Calculation of binding energies of molecular crystals with accurate methods based on quantum mechanics is difficult. The main reason is the need to describe correlations in, in principle, infinite systems, but the calculations tend to be non-trivial to set-up and analyze. The first problem can be ameliorated by using so called many-body expansion (MBE). In this approach the binding energy is...
