Latest Results Gauss Centre for Supercomputing e.V.

LATEST RESEARCH RESULTS

Find out about the latest simulation projects run on the GCS supercomputers. For a complete overview of research projects, sorted by scientific fields, please choose from the list in the right column.

Elementary Particle Physics

Principal Investigator: Jeremy Green, Theoretical Physics Department, CERN, Geneva, Switzerland

HPC Platform used: JUQUEEN and JUWELS of JSC

Local Project ID: chmz37

Protons are composite particles: bound states of quarks and gluons, as described by the theory of quantum chromodynamics (QCD). Using lattice QCD, we know in principle how to use supercomputers to compute various properties of the proton such as its radius and magnetic moment, however this is very challenging in practice. A major part of this project was devoted to developing and studying methods for more reliable calculations, in particular for obtaining more accurate results in a finite box and for better isolation of proton states.

Materials Sciences and Chemistry

Principal Investigator: Karsten Reuter, Lehrstuhl für Theoretische Chemie, Technische Universität München

HPC Platform used: JUWELS of JSC

Local Project ID: tmcscat

As most notorious greenhouse gas, CO2 emissions prevail as high as about 364 million tons carbon with the concentration reaching over 400 ppm in the atmosphere. A drastic reduction of CO2 is urgently necessary for sustainable growth and to fight climate change. The electrochemical reduction of CO2 (CO2RR) is a promising approach to utilize renewable electricity to convert CO2 into chemical energy carriers at ambient conditions and in small-scale decentralized operation. Researchers from Technical University of Munich have employed an active-site screening approach and proposed carbon-rich molybdenum carbides as a promising CO2RR catalyst to produce methanol.

Environment and Energy

Principal Investigator: Clemens Simmer, Institute for Geosciences, University of Bonn

HPC Platform used: JUQUEEN and JUWELS of JSC

Local Project ID: chbn29, chbn37

A multi-institutional team of researchers is developing a data assimilation framework for coupled atmosphere-land-surface-groundwater models. These coupled models, which potentially allow a more accurate description of the coupled terrestrial water and energy fluxes, in particular fluxes across compartments, are affected by large uncertainties related to uncertain input parameters, initial conditions and boundary conditions. Data assimilation can alleviate these limitations and this project is focused in particular on the value of coupled data assimilation which means that observations in one compartment (e.g., subsurface) are used to update states, and possibly also parameters, in another compartment (e.g., land surface).

Life Sciences

Principal Investigator: Wolfgang Wenzel, Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT)

HPC Platform used: SuperMUC-NG of LRZ

Local Project ID: pr27wi

GPCRs sit in the cell membrane and transmit signals from the outside of the cell to its interior. Currently, drugs targeting these receptors only work by mimicking ligands, i.e. they activate or inhibit the receptors by changing their conformation. If the GPCR adopts an active conformation, it can bind proteins on the intracellular side of the cellular membrane, which then transmit the signal inside the cell. In this study, we investigated how a protein that stops the GPCR from signaling, interacts with a prototypical GPCR. We discovered that specific lipids can modify how signals are transmitted by modifying the way of interaction between the GPCR and arrestin. In the future this could enable the discovery of a new kind of drugs for GPCRs.

Computational and Scientific Engineering

Principal Investigator: Manuel Keßler, Institute of Aerodynamics and Gasdynamics, University of Stuttgart

HPC Platform used: Hazeln Hen of HLRS

Local Project ID: GCS-CARo

Helicopters and other rotorcraft like future air taxis generate substantial sound, placing a noise burden on the community. Advanced simulation capabilities developed at IAG over the last decades enable the prediction of aeroacoustics together with aerodynamics and performance, and thus allow an accurate and reliable assessment of different concepts long before first flight. Consequently, this technology serves to identify promising radical configurations initially as well as to further optimize designs decided on at later stages of the development process. Conventional helicopters may benefit from these tools as much as breakthrough layouts in the highly dynamic Urban Air Mobility sector.

Computational and Scientific Engineering

Principal Investigator: Panagiotis Stathopoulos, Hermann-Föttinger-Institut, Technische Universität Berlin

HPC Platform used: SuperMUC-NG of LRZ

Local Project ID: pr27bo

Hydrogen-enriched fuels can reduce the CO2 emissions of gas turbines. However, the presence of hydrogen in fuel mixtures can also lead to undesirable phenomena like flashback. Swirling combustors can take advantage of an axial air injection to increase their resistance against flashback. Such an example is the swirl-stabilized presented in experiments at the TU Berlin. The axial momentum ratio between the fuel jets and the air was found to control flashback resistance. This experimental hypothesis motivates the present study where large-eddy simulations of the combustion system are carried out to study the physics behind flashback phenomena in hydrogen gas turbine combustors.

Astrophysics

Principal Investigator: Hubert Klahr, Max-Planck-Institut für Astronomie, Heidelberg (Germany)

HPC Platform used: JUQUEEN and JUWELS of JSC

Local Project ID: chhd19

MPIA scientists have developed a planetesimal formation model based on high-resolution hydro-dynamical simulations performed on JSC HPC systems. The simulations were used to model disk turbulence and its two effects on the dust, the mixing and diffusion of the dust on large scales but also the concentration of dust on small scales. This research helped to better understand the efficiency of these processes and to derive initial mass functions for planetesimals and gas giant planets to predict when and where planetesimals and Jupiter-like planets should form and of which size they will be. This is a fundamental step forward in understanding the formation of our own solar system as well as of the many planetary systems around other stars.

Elementary Particle Physics

Principal Investigator: Karl Jansen, Deutsches Elektronen-Synchrotron (DESY), Zeuthen

HPC Platform used: SuperMUC and SuperMUC-NG of LRZ

Local Project ID: pr74yo

In this project the most inner structure of the proton has been deciphered through a large-scale numerical simulation of quantum chromodynamics. This could be achieved by novel algorithms developed by the project team. In particular, the project made a large leap forward to solve the spin puzzle of the proton. While theory predicted a dominant contribution to the spin of the proton from the quarks, in experiments it was found that this contribution is surprisingly small. The research team found out that it is actually the gluon which is contributing a large fraction of the spin. Although still a number of systematic uncertainties have to be fixed, this is a most remarkable result which will lead to eventually resolve the proton spin puzzle.

Computational and Scientific Engineering

Principal Investigator: Paul Zimmermann, French National Institute for computer science and applied mathematics (INRIA), France

HPC Platform used: JUWELS of JSC

Local Project ID: RSA250

Data sent over the internet relies on public key cryptographical systems to remain secure. A project under leadership of Dr. Paul Zimmermann of the French National Institute for computer science and applied mathematics (INRIA), run on HPC system JUWELS of the Jülich Supercomputing Centre, has been carrying out record computations of integer factorisation and the discrete logarithm problem, the results of which are used as a benchmark for setting the length of the keys needed to keep such systems secure.

Materials Sciences and Chemistry

Principal Investigator: Vangelis Daskalakis, Cyprus University of Technology

HPC Platform used: SuperMUC-NG of LRZ

Local Project ID: pn34we

In this project, the biophysics of Photosynthesis are probed employing high-performance computing. Photosynthesis is based on the Sun light and fuels the metabolic pathways of numerous organisms in our biosphere. However, fluctuations in the light intensity or quality are expected due to the diurnal cycle, or the environmental conditions and could be detrimental to plants. Absorption of light and tunnelling of the associated energy towards the reaction centres of the photosynthetic apparatus are finely-tuned within a well-orchestrated photoprotective mechanism. The atomic-scale details of this mechanism is probed by computational biophysics, with applications on the increase of crop yields and artificial photosynthesis.

Materials Sciences and Chemistry

Principal Investigator: Karsten Reuter, Lehrstuhl für Theoretische Chemie, Technische Universität München

HPC Platform used: JUWELS of JSC

Local Project ID: LMcat

It is well-known that the catalytic properties of metals may extend beyond their melting point. Recently, this has been exploited to grow high-quality 2D materials such as graphene. To improve our understanding of the growth mechanism on liquid metal catalysts, researchers at the Technical University of Munich have employed a multi-scale modelling approach. Here, detailed simulations of various building blocks for the final graphene sheet such as simple hydrocarbons and smaller graphene flakes on solid and liquid Cu surfaces have been carried out. The insights from these simulations were then used to propose a mesoscopic model for the dynamics of graphene growth on molten Cu based on capillary and electrostatic interactions.

Materials Sciences and Chemistry

Principal Investigator: Jadran Vrabec, Chair of Thermodynamics and Process Engineering, Technische Universität Berlin

HPC Platform used: Hazel Hen and Hawk of HLRS

Local Project ID: MMHBF2

Computational fluid dynamics (CFD) simulations play an important role in today’s science and technology. Therefore, it is crucial to validate its underlying methods and models. This can be done by experiments or with molecular dynamics (MD) simulations, but in some cases only the latter are applicable. Since MD simulations follow the motion of each molecule individually, they are computationally very demanding, but they rest on an excellent physical basis. In this project, large systems of several hundred million atoms are considered to study the thermo- and hydrodynamic behavior of fluids during shock wave propagation, droplet coalescence and injection. The results are compared to that of macroscopic numerical methods.

Elementary Particle Physics

Principal Investigator: André Sternbeck, Institute for Theoretical Physics, Friedrich-Schiller-University Jena

HPC Platform used: SuperMUC and SuperMUC-NG of LRZ

Local Project ID: pr48ji

Super-Yang-Mills theory is a central building block for supersymmetric extensions of the Standard Model. While the weakly coupled sector can be treated within perturbation theory, the strongly coupled sector must be dealt with a non-perturbative approach. Lattice regularizations provide such an approach but they break supersymmetry and hence the mass degeneracy within a supermultiplet. Researchers of Uni Jena study N=1 supersymmetric SU(3) Yang-Mills theory with a lattice Dirac operator with an additional parity mass. They show that a special 45° twist effectively removes the mass splitting at finite lattice spacing–thus improves the continuum extrapolation—and that the DDαAMG algorithm accelerates such lattice calculations considerably.

Computational and Scientific Engineering

Principal Investigator: Xu Chu, Bernhard Weigand, Institut für Thermodynamik der Luft- und Raumfahrt, Universität Stuttgart

HPC Platform used: Hazel Hen and Hawk of HLRS

Local Project ID: PoroDNS

Porous media are everywhere. When Reynolds numbers in pores are large, the unsteady inertial effects become important giving rise to the onset of turbulence, for instance in packed bed catalysis, gas turbine cooling, and pebble-bed high-temperature nuclear reactors. Access to detailed flow measurements is very challenging due to the inherent space constraints of the porous media. Therefore, a research group of the Institute of Aerospace Thermodynamics (ITLR) at University of Stuttgart uses high-fidelity direct numerical simulation (DNS) to investigate the physics of fluids inside porous media which serves for industrial 3D-printed porous media design.

Elementary Particle Physics

Principal Investigator: Zoltán Fodor, University of Wuppertal

HPC Platform used: JUQUEEN and JUWELS (JSC), Hazel Hen (HLRS), SuperMUC and SuperMUC-NG (LRZ)

Local Project ID: chwu08, GCS-POSR, pn34mu

The Universe was just a few microseconds old when the gradually cooling matter organized itself into the massive particles that form much of the visible matter today, protons and neutrons. The fascinating world of the hot Universe is recreated in huge particle accelerators. These experiments go beyond the study of the primordial world, as they can probe a whole new dimension by tuning the balance of particles vs antiparticles. This imbalance, the net baryon density, could be tuned to the extreme, as that can be found in neutron stars. Researchers of Uni Wuppertal launched a large scale simulation project to calculate how baryon density impacts temperature where today's particles emerge from the primordial plasma.

Computational and Scientific Engineering

Principal Investigator: Feichi Zhang, Engler-Bunte-Institute, Karlsruhe Institute of Technology

HPC Platform used: Hazel Hen and Hawk of HLRS

Local Project ID: DNSbomb

Combustion remains the most important process for power generation and more research is needed to reduce future pollutant emissions. However, combustion is governed by thermo-chemical processes that interact over a wide range of length and time scales. Detailed simulations are of high interest to gain more information about flames. Two examples of large-scale simulations of challenging flame setups are given: The thermo-diffusive instabilities of hydrogen flames as well as the interplay between turbulent flow and flames. A special method for investigating the local dynamics of flames, called flame particle tracking, has been implemented specifically for large parallel clusters for high performance computing to further evaluate these cases.

Astrophysics

Principal Investigator: Petri Käpylä, Institut für Astrophysik, Georg-August-Universität Göttingen

HPC Platform used: SuperMUC and SuperMUC-NG of LRZ

Local Project ID: pr27li

The outer layers of the Sun are convectively unstable such that heat and momentum are transported by material motions. These motions are thought to be responsible for the large-scale magnetism and differential rotation of the Sun. Employing a more realistic description of the heat conductivity in our simulations than in previous studies, we demonstrate that stellar convection is highly non-local. Furthermore, we found substantial formally stably stratified but fully mixed layers that can cover up to 40 per cent of the solar convection zone. These results are reshaping our picture of stellar convection.

Materials Sciences and Chemistry

Principal Investigator: Eunsang Lee, Institute for Physics, Martin-Luther University Halle-Wittenberg

HPC Platform used: JUWELS of JSC

Local Project ID: chhw05

A supramolecular polymer (SMP) has functional groups which interact with each other to form a physical bond. In contrast to chemical bonds, the bond formation in an SMP is reversible and the resulting aggregate morphology in a SMP melt thermally fluctuates. For functional groups allowing only a pairwise association, a ring aggregate is highly important as a ring topologically reduces the mobility of surrounding linear polymers by threading. Using molecular dynamics simulations of SMPs, the effect of ring aggregates on the system relaxation time governing rheological response was investigated. It was shown that the presence of ring aggregates slows down rheological response as measured by a reduction of the so-called entanglement length.

Life Sciences

Principal Investigator: Ville R. I. Kaila, Department of Chemistry, Technical University of Munich (Germany)

HPC Platform used: SuperMUC and SuperMUC-NG of LRZ

Local Project ID: pr53po

Heat shock protein 90 (Hsp90) is a molecular chaperone essential for the folding and stabilization of a wide variety of client proteins in eukaryotes. Many of these processes are associated with cancer and other diseases, making Hsp90 an attractive drug target. Hsp90 is a highly flexible protein that can adopt a wide range of distinct conformational states, which in turn are tightly coupled to the enzyme’s ATPase activity. In this project, atomistic molecular dynamics simulations, free energy calculations, and hybrid quantum mechanics/classical mechanics simulations were performed on both monomeric and full-length dimeric Hsp90 models to probe how long-range effects in the global Hsp90 structure regulate ATP-binding and hydrolysis.

Elementary Particle Physics

Principal Investigator: Andreas Schäfer, Institute for Theoretical Physics, Regensburg University

HPC Platform used: SuperMUC and SuperMUC-NG of LRZ

Local Project ID: pn56yo

The nucleon has an extremely complicated many-body wave function because QCD is very strongly coupled, very non-linear and characterized by massive quantum fluctuations. Its investigation started with collinear processes and has by now progressed to non-collinear ones. The latter are characterized by non-trivial parallel transport, leading to observable effects. Many of these are described by TMDs the properties of which are not yet well understood and are planned to be studied at the new Electron Ion Collider. We have calculated one of the most important of these properties on the lattice. Only in 2020, first lattice calculations, all using alternative approaches, of this quantity were published. All results agree within error.

For a complete list of projects run on GCS systems, go to top of page and select the scientific domain of interest in the right column.