TNG-Cluster is a cosmological magnetohydrodynamical simulation of cosmic structure formation, from shortly after the Big Bang until the present day. It self-consistently solves the coupled equations of self-gravity and MHD within an expanding spacetime. It simulates several hundred galaxy clusters – the most massive gravitationally bound objects in the Universe, each with a mass of roughly 10^15 times the mass of the Sun. TNG-Cluster resolves the multi-scale interplay of astrophysics processes, from gas cooling and turbulence, to star formation, stellar evolution, supernovae explosions, to the formation of supermassive black holes and their powerful feedback energetics. It is a broad theoretical model that enables us to probe the (astro

The evolution of organic semiconductors (OS) has revolutionized the electronics industry, from organic light-emitting diodes (OLEDs) to organic solar cells. Despite their advantages like a low cost, flexibility, sustainability, OS materials face significant challenges due to their inherently low conductivity. To address this, conductivity doping - adding specific molecules to enhance electrical conductivity - is used. While the doped layers themselves do not emit light, they enable efficient charge injection and extraction in OLED devices, ensuring optimal performance in the active layers where light is generated. Traditionally, designing new dopants relies on a trial-and-error approach, which often overlooks possible design strategies. In

Aerosol-cloud interactions (ACI) are among the most uncertain processes in numerical weather prediction models. The effects of aerosols on clouds and precipitation vary significantly depending on the cloud type. Generally, high aerosol concentrations are assumed to activate more aerosol particles as cloud condensation nuclei (CCN), resulting in a larger number of smaller cloud droplets. This smaller droplet size suppresses the onset of precipitation in warm clouds by reducing the collision-coalescence process, leading to longer cloud lifetimes. Under polluted conditions, the increased water load at the freezing level can release additional latent heat, potentially invigorating convective clouds and enhancing rainfall. However, recent

We aim to make sophisticated, computationally demanding bio-image analysis workflows more accessible to researchers who have little or no programming background. Thus, we organized a course that leveraged the Jupyter Hub interface on an HPC cluster in conjunction with custom Singularity containers, each tailored to the specific needs of individual projects. This setup enabled seamless execution of tasks such as three-dimensional image deconvolution, deep- learning–based segmentation (U-Net), and denoising algorithms, all within a user-friendly environment.
Participants in the course successfully ran these resource-intensive workflows without needing to install or configure complex dependencies. These results demonstrate the reproducibility

In current collider experiments and in particular in upcoming ones, like the Electron Ion Collider at the Brookhaven National Laboratory at New York, the structure the constituents of nuclei, i.e., protons and neutrons, are (and will be) extensively studied. While we know protons and neutrons are made of quarks and gluons, we know little about how these building blocks are arranged. And while protons and neutrons make up the bulk of everything we see in the universe, their constituent quarks account for only a small fraction of their mass. Although being massless, gluons are in fact responsible for more than 90 percent of the mass of visible matter in the universe. These gluons generate the so-called strong force, one of the four

For a climate-friendly automotive sector, fuel cell technology becomes increasingly important. A promising step towards accessibility and commercialization of this technology may be reached using Fe-N-C catalyst materials for the cathode reaction of the fuel cell. With their high activity, Fe-N-C catalysts can potentially substitute currently used, expensive platinum catalysts. Fe-N-C catalysts however lack stability and their active site composition is not sufficiently well understood for systematic improvements. This project combines spectroscopy and quantum chemical calculations in order to uncover the structure of the active site(s) in Fe-N-C catalysts and better understand their electronic structures.

With the help of ab-initio molecular dynamics simulations we were able to show that it is possible to use femtosecond laser pulses to induce the ultrafast nonthermal formation of NV-centers in diamond. NV centers are of fundamental importance in quantum technologies.

The ESA Gaia satellite mission delivers ultra-high precision data for astronomy and fundamental physics. Converting the raw data to a usable form is one of the largest computational challenges ever solved in observational astronomy. The local astronomy group at TUD is responsible for the core computations, calibration and relativistic modeling of the data and part of the European Gaia data consortium. The usage of the local HPC system is absolutely essential for this work.

We explore new materials in the nanoworld, nanomaterials that behave different from what we know from daily life. For the first time we exploit the beautiful symmetry of crystal lattices with the rich diversity of molecular building blocks. Linked together in framework materials or two-dimensional polymers they form a new class of hybrid materials and offer the implementation of new concepts for catalysis without precious metals, high-efficiency hydrogen generation, and precision sensing, to name just a few. These developments have been made possible by the enormous power of the high-performance computing facilities at ZIH Dresden.

Accurate parameter-free calculations of optical response functions for real materials and nanostructures still represent a major challenge for computational materials science. Our project focusses on the development and application of efficient but accurate ab-initio methods that give access to the linear and nonlinear optical spectra. We explore, on the atomistic level, how the material structure, its composition and defects, but also external parameters like stress, temperature or magnetic fields influence the optical response. It thus leads to a better understanding of existing materials and contributes to the design of new photonic materials.