Conveners
Talks: Applied Mathematics and Engineering
- (Chair) Jordan Asenov Denev (SCC)
Talks: Advanced Workflows and Data Management Methods in Materials Science and High Energy Physics
- (Chair) Bernd Wiebelt (Universität Freiburg)
Talks: Computational Chemistry and Materials Science
- (Chair) Christian Mosch
Talks: Bioinformatics, Geosciences and Global Systems Science
- (Chair) Jens Krüger (EKUT)
We present a novel variant of the multi-level Monte Carlo method that effectively
utilizes a reserved computational budget on a high-performance computing system to minimize the
mean squared error. Our approach combines concepts of the continuation multi-level Monte Carlo
method with dynamic programming techniques following Bellman’s optimality principle, and a new
parallelization strategy...
Recycling of waste represents one of the major goals to close the carbon cycle and to achieve circular economy concepts. The thermal conversion of plastic waste via pyrolysis to base chemicals for the production of new plastics represents one of the key technologies.
The talk provides an overview of fundamental research carried out at the Institute for Technical Chemistry (ITC) at KIT, with...
Friction and lubrication are inherent multiscale problems, particularly when the gap between contacting bodies is on the order of molecular interaction length scales, such as in the boundary lubrication regime. Modelling lubrication across scales beyond purely sequential approaches has so far remained elusive. In this talk, I will present a reformulation of the classical lubrication equations...
The vast amount of data produced at the Large Hadron Collider (LHC), the largest particle collider in the world, is used to study the most fundamental building blocks of nature. Global analyses using LHC data provide ways to constrain signs of new physics within these measurements. In this talk, we present an overview of the uses of the NEMO cluster in these analyses, utilizing its strength to...
The Large Hadron Collider (LHC), located at CERN in Geneva, stands as one of the most monumental scientific experiments in human history. This remarkable machine facilitates approximately 40 million particle collisions every second, generating an astronomical amount of data. Even with rigorous filtering of collision events, the data retained for subsequent analysis remains staggering in...
For several years, we have been dynamically and opportunistically integrating the computing resources of the HPC cluster NEMO into the HTC cluster ATLAS-BFG using the COBalD/TARDIS software. To increase usage efficiency, we allow the integrated resources to be shared between the various High Energy Physics (HEP) research groups in Freiburg. However, resource sharing also requires accounting....
Propylene is crucial for the petrochemical industry, and most studies focus on separating it from propane. However, current methods for obtaining pure propylene require complex, energy-intensive desorption processes using propylene-selective porous materials. A more efficient approach is to develop an adsorbent that prefers propane, allowing for one-step high-purity propylene production,...
Battery performance is strongly influenced by physical and electrochemical processes occurring on the pore scale. Thus, especially the microstructure of battery components is important. Therefore, battery research is highly interested in understanding the interdependence of both. Our work goes into this direction applying computational methods that are used in the field of battery research...
Molecular dynamics (MD) plays a crucial role in the field of atomistic simulations for calculating thermodynamic and kinetic quantities of molecules and materials.
Traditionally descriptions of atomic interactions either rely on classical or quantum mechanical models which are limited in accuracy and simulation speed respectively.
Machine learning potentials (MLPs) have emerged as a useful...
Galaxy is a scientific workflow and data analysis platform transforming data-driven research. It is focused on creating an open infrastructure for computational research that is robust, scalable, and integrated, allowing for federated computational infrastructures and democratization of research data analysis. Galaxy's efficient web-based, intuitive user interface embedded with thousands of...
Soil-crop modeling plays a pivotal role in modern agricultural research by estimating environmental impacts, optimizing resource use, and predicting crop yields, particularly in the face of climate change.
Expert-N, an agro-ecosystem model library, provides a versatile framework for soil-plant-atmosphere modeling, leveraging High-Performance Computing (HPC) to enhance model accuracy through...
Recently, the frequency of droughts, heatwaves and other extreme events like heavy precipitation dramatically increased all over the world. Therefore, it is essential to accurately predict these types of events with a sufficient forecast lead time. As these extreme events are usually triggered by large-scale circulation pattern, this raises the question if the traditional high-resolution...
