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Latest Projects (Overview)

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

Precision Determination of the Strong Coupling

Precision Determination of the Strong Coupling

Quarks and gluons form protons and neutrons and thus most of the matter. The strength with which they interact is called the strong coupling. It is one of the fundamental parameters of Nature, but not that well known. Researchers used simulations on a space-time lattices to determine the coupling with good overall precision. The experimental inputs are the masses of pi-mesons and K-mesons as well as their decay rates into leptons (such as electrons), neutrinos and photons. Many simulations and their subsequent analysis were necessary in order to extrapolate to the required space-time continuum in all steps.

Principal Investigator: Rainer Sommer, Neumann Institute for Computing, DESY, Zeuthen (Germany)
HPC Platforms: SuperMUC of LRZ and JUQUEEN of JSC - Date published: April 2019 (pr84mi, hde09)
More: Precision Determination of the Strong Coupling …

Towards Solving the Proton Spin Puzzle by Lattice QCD

Towards Solving the Proton Spin Puzzle by Lattice QCD

In the project Lattice QCD simulations were carried out to compute the individual contributions of quarks and gluons to the proton spin which the value ½ in nature. The result confirms the experimental data which has been collected during the past 30 years and which indicates that only a small fraction of the proton spin is carried by the intrinsic spin of the quarks.

Principal Investigator: Karl Jansen, Deutsches Elektronen-Synchrotron/DESY, Zeuthen (Germany)
HPC Platform: JUQUEEN of JSC - Date published: April 2019 (hch02)
More: Towards Solving the Proton Spin Puzzle by Lattice QCD …

Electron-Injection Techniques in Plasma-Wakefield Accelerators for Driving Free-Electron Lasers

Electron-Injection Techniques in Plasma-Wakefield Accelerators for Driving Free-Electron Lasers

Plasma wakefield accelerators (PWAs) can sustain electric fields on the order of 100 GV/m for the acceleration of electrons up to GeV energies in a cm-scale dis-tance. Harnessing such highly-intense accelerating gradients requires precise con-trol over the process of injection of the electron beams. By means of large-scale simulations, this project explored multiple novel solutions for the generation of high-quality electron beams from a PWA, as required for free-electron lasers (FELs). Using PWAs, it is envisaged that miniaturized and cost effective FELs may be constructed, dramatically increasing the proliferation of this technology with revolutionary consequences for applications in biology, medicine, material science and physics.

Principal Investigators: Alberto Martinez de la Ossa and Jens Osterhoff, Deutsches Elektronen-Synchrotron, Hamburg (Germany)
HPC Platform: JUQUEEN of JSC - Date published: April 2019 (hhh23)
More: Electron-Injection Techniques in Plasma-Wakefield Accelerators for Driving Free-Electron Lasers …

The Hottest Nuclear Matter in Effective Field Theories and Lattice QCD Simulations

The Hottest Nuclear Matter in Effective Field Theories and Lattice QCD Simulations

Nuclear matter changes at high temperatures from a gas of hadrons into a quark-gluon plasma. For sufficiently high temperatures this quark-gluon plasma can be described in terms of effective field theory calculations assuming weak coupling. We calculate the QCD Equation of State and the free energies of heavy quark systems using Lattice QCD, a Markov Chain Monte Carlo approach for solving the QCD path integral numerically in an imaginary time formalism. By comparing the continuum extrapolated results to weak-coupling calculations in different EFT frameworks, we establish their applicability.

Principal Investigator: Nora Brambilla, Physik Department T30f, Technische Universität München (Germany)
HPC Platform: SuperMUC (LRZ) - Date published: April 2019 (pr48le, pr83pu)
More: The Hottest Nuclear Matter in Effective Field Theories and Lattice QCD Simulations …

Structure and Dynamics of Nascent Peptides in the Ribosome Exit Tunnel

Structure and Dynamics of Nascent Peptides in the Ribosome Exit Tunnel

The ribosome is a complex molecular machine which plays an essential role in protein biosynthesis across all domains of life. Knowing its structural and mechanistic details may help to develop new medical treatments by controlling protein production or to understand the context of neurodegenerative diseases. Using molecular dynamics simulations this project studies how certain nascent peptides, similar to particular antibiotics, affect the transport of produced polypeptide chains through the exit tunnel rendering this process moreover an attractive target from a pharmacological perspective.
  
Principal Investigator: Helmut Grubmüller, Max Planck Institute for Biophysical Chemistry, Göttingen (Germany)
HPC Platform: SuperMUC (LRZ) - Date published: April 2019 (pr62de)
More: Structure and Dynamics of Nascent Peptides in the Ribosome Exit Tunnel …

Chemical Reactivity of Amorphous Oxide SurfacesSilver

Chemical Functionalization of Oxide Surfaces

The electronic and optical properties of oxide surfaces and nanoparticles can be tuned by attaching specifically tailored organic molecules. This is employed in molecular electronics or when building dye-sensitized solar cells. Such a chemical functionalization is usually done in solution. In this work, advanced molecular dynamics sampling techniques based on a quantum-chemical description of the atomic interactions are used to obtain a fundamental understanding of the chemical reaction mechanisms at such solid-liquid interfaces. The simulations allow to identify the key reaction intermediates and they provide new insights into the important role of the hydrogen-bond network and the mobility of protons at the interface.

Principal Investigator: Bernd Meyer, Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, Friedrich-Alexander-Universität Erlangen-Nürnberg (Germany)
HPC Platform: SuperMUC of LRZ - Date published: April 2019 (pr74be)
More: Chemical Functionalization of Oxide Surfaces …

Light on the Virgo Cluster of Galaxies: Our Closest Cluster-Neighbour

Light on the Virgo Cluster of Galaxies: Our Closest Cluster-Neighbour

Galaxy clusters are large reservoirs of galaxies. As such they are perfect objects of studies to unravel the mysteries of galaxy formation and evolution in dense environments. At a distance of about 50 million light-years away from Earth, the Virgo cluster, a gathering of more than a thousand galaxies is our closest cluster-neighbor. Its proximity with us permits deep observations. Cosmological numerical simulations of the cluster constitute the numerical counterparts to be compared with observations to test our theoretical models. In such simulations, dark matter (nature of most of the matter in the Universe) and baryons (visible matter) follow physical laws to reproduce our closest cluster-neighbor and its galaxies in a simulated box across cosmic time.

Principal Investigator: Jenny Sorce, Leibniz-Institut für Astrophysik Potsdam (Germany) and Centre de Recherche Astrophysique de Lyon (France)
HPC Platform: SuperMUC (LRZ) - Date published: March 2019 (pr74je)
More: Light on the Virgo Cluster of Galaxies: Our Closest Cluster-Neighbour …

3D Supernova Simulations with 3D Progenitors and Muon Physics

3D Supernova Simulations with 3D Progenitors and Muon Physic

Traditionally, numerical simulations of core-collapse supernovae have been performed with spherically symmetric initial models for the progenitor stars, because stellar evolution is computed with this restriction. Recently, however, it has been demonstrated that pre-collapse asymmetries in the convectively burning oxygen shell can have an impact on the explosion by enhancing turbulence behind the supernova shock. In this project researchers simulated the final seven minutes of oxygen burning and the subsequent collapse of a 19 solar-mass star in order to investigate the consequences of pre-collapse asymmetries for the supernova explosion.

Principal Investigator: Hans-Thomas Janka, Max-Planck-Institut für Astrophysik, Garching (Germany)
HPC Platform: SuperMUC (LRZ) - Date published: March 2019 (pr53yi)
More: 3D Supernova Simulations with 3D Progenitors and Muon Physic …

Simulation of Cavitation Phenomena in Francis Turbines

Simulation of Cavitation Phenomena in Francis Turbines

In the last decades, hydro power plants have experienced a continual extension of the operating range in order to integrate other renewable energy sources into the electrical grid. When operated at off-design conditions, the turbine experiences cavitation which may reduce the power output and can cause severe damage in the machine. Cavitation simulations are necessary to investigate phenomena like the full load instability. The goal of this project is to understand the physical mechanisms that result in an instability at off-design conditions to identify measures that can avoid the occurrence of instability.

Principal Investigator: Jonas Wack, Institute of Fluid Mechanics and Hydraulic Machinery, University of Stuttgart (Germany)
HPC Platform: Hazel Hen of HLRS - Date published: March 2019 (HYPERBOL)
More: Simulation of Cavitation Phenomena in Francis Turbines …

Toward the Anomalous Magnetic Moment of the Muon from 2+1‑Flavour Lattice QCD

Toward the Anomalous Magnetic Moment of the Muon from 2+1‑Flavour Lattice QCD

Lattice Quantum Chromodynamics (Lattice QCD) is a first-principles, non-perturbative formulation of the theory of the strong interaction that allows for numerical simulations with systematic control of theoretical uncertainties, and which has a long and successful history of providing the information required for a quantitative understanding of strong interaction physics at low energies. Nevertheless, a number of quantities could not be studied so far with the desired level of control of statistical and systematic uncertainties; this includes the hadronic contribution to the anomalous magnetic moment of the muon, a precise determination of which is currently the most promising avenue in the search for physics beyond the Standard Model (SM) of particle physics. Here, reserachers investigate this quantity, among others, using lattice QCD simulations on fine and large lattices in order to control systematic uncertainties and enable a precise theoretical prediction.

Principal Investigator: Georg von Hippel, Institut für Kernphysik, Johannes Gutenberg-Universität Mainz (Germany)
HPC Platform: JUQUEEN of JSC - Date published: March 2019 (hmz23)
More: Toward the Anomalous Magnetic Moment of the Muon from 2+1‑Flavour Lattice QCD …

The Sonic Scale Revealed by the World’s Largest Turbulence Simulation

The Sonic Scale Revealed by the World’s Largest Turbulence Simulation

Understanding turbulent gases and fluids is critical for a wide range of terrestrial and astrophysical applications. Here we present the world's largest turbulence simulation to date. This GCS Large-Scale Project on SuperMUC consumed 45 million core hours and produced 2 PB of data. It is the first and only simulation to bridge the scales from supersonic (Mach > 1) to subsonic (Mach < 1) flow and resolves the sonic scale (where the Mach number = 1). The sonic scale is a key ingredient for star formation models and may determine the size of filamentary structures in the interstellar medium.

Principal Investigators: Christoph Federrath, Australian National University and Ralf S. Klessen, Universität Heidelberg (Germany)
HPC Platform: SuperMUC (LRZ) - Date published: March 2019 (pr32lo)
More: The Sonic Scale Revealed by the World’s Largest Turbulence Simulation …

Climate Change Studies for Germany

Climate Change Studies for Germany

The University of Hohenheim contributed with five regional climate simulations to the multi-model ensemble of EURO-CORDEX. The ensemble data is required to analyze the climate change signals in Europe and to provide high-resolution products for climate impact research and politics for 1971 to 2100.

Principal Investigator: Kirsten Warrach-Sagi, University of Hohenheim (Germany)
HPC Platform: Hazel Hen (HLRS) - Date published: March 2019 (WRFCLIM)
More: Climate Change Studies for Germany …

The SPHINX Simulations of the First Billion Years and Reionization

The SPHINX Simulations of the First Billion Years and Reionization

The formation of the first galaxies marked the end of the cosmological dark ages. Radiation from the first stars ionized and heated inter-galactic gas. As these ionized gas bubbles grew and percolated, the whole Universe was transformed from a dark, cold, neutral state into a hot ionized one, about a billion years after the Big Bang. The SPHINX cosmological radiation-hydrodynamics simulations of the first billion years are designed to understand the formation of the first galaxies and how they contributed to reionization via the interplay of star formation, stellar radiation, and powerful supernova explosions that disrupt galaxies and allow their radiation to escape into inter-galactic space.

Principal Investigator: Joakim Rosdahl, Centre de Recherche Astrophysique de Lyon (France)
HPC Platform: SuperMUC (LRZ) - Date published: March 2019 (pr53na)
More: The SPHINX Simulations of the First Billion Years and Reionization …

Scalable Computational Molecular Evolution Software & Data Analyses

Scalable Computational Molecular Evolution Software & Data Analyses

The field of phylogenetics reconstructs the evolutionary relationships among species based on DNA data. Substantial DNA sequencing technology advancements now generate a data avalanche. This allows using entire genomes of a large number of species for reconstructing phylogenetic trees. Statistical reconstruction approaches are widely used, but also highly compute-intensive. Researchers substantially improved the scalability and efficiency of two such statistical open-source tools on SuperMUC. In addition, they analysed several empirical large-scale datasets in collaboration with biologists.

Principal Investigator: Alexandros Stamatakis, Heidelberg Institute for Theoretical Studies (Germany)
HPC Platform: SuperMUC of LRZ - Date published: March 2019 (pr58te)
More: Scalable Computational Molecular Evolution Software & Data Analyses …

Testing Neutrino Transport Treatments in 3D Supernova Simulations

Testing Neutrino Transport Treatments in 3D Supernova Simulations

The "ray-by-ray" approximation is a widely used simplification of the time-dependent, six-dimensional transport of all neutrino species in core-collapse supernovae. It reduces the dimensionality of the computationally challenging problem by assuming that non-radial flux components are negligible. This leads to the solution of three-dimensional (radius-, energy-, and angle-dependent) transport equations for all angular directions of the spatial polar grid. Such a task can be extremely efficiently parallelized also on huge numbers of computing cores. In this project 3D simulations were performed to test this approximation and could demonstrate its validity.

Principal Investigator: Hans-Thomas Janka, Max-Planck-Institut für Astrophysik, Garching (Germany)
HPC Platform: SuperMUC (LRZ) - Date published: March 2019 (pr62za)
More: Testing Neutrino Transport Treatments in 3D Supernova Simulations …

Structure and Dynamics of Respiratory Complex I

Structure and Dynamics of Respiratory Complex I

Respiratory complex I is the largest and most intricate enzyme of the respiratory chain and responsible for converting energy from the reduction of quinone into an electrochemical proton gradient. The aim of the project is to identify key steps in the catalytic process during enzyme turnover, and to understand the mechanism of the long-range electrostatic coupling between sites located up to 200 Å apart. Large-scale Molecular Dynamics simulations of the entire enzyme enabled the exploration of different aspects of its function. These results provide both information on the redox coupling in complex I and how natural enzymes couple distal sites by propagation of electrostatic interactions.
  
Principal Investigator: Ville R. I. Kaila, Technische Universität München (Germany)
HPC Platform: SuperMUC (LRZ) - Date published: March 2019 (pr48de)
More: Structure and Dynamics of Respiratory Complex I …

Two-Dimensional Inorganic Materials Under Electron Beam: Insights from Advanced First-Principles Calculations

Two-Dimensional Inorganic Materials Under Electron Beam: Insights from Advanced First-Principles Calculations

First-principles atomistic computer simulations which make it possible to simulate various materials without any input parameters from the experiment (except for the chemical elements the material consists of) are powerful tools in the modern materials science. Although they require supercomputers, they not only reproduce the structure and properties of the known materials, but also make it possible to predict new ones and describe the behavior of the system under various conditions, e.g., electron irradiation. In this project, irradiation effects in two-dimensional (2D) inorganic materials were studied with the main focus on transition metal dichalcogenides. The intercalation of Li atoms into bilayer graphene was also addressed.

Principal Investigator: Arkady V. Krasheninnikov, Helmholtz-Zentrum Dresden-Rossendorf (Germany)
HPC Platform: Hazel Hen of HLRS - Date published: March 2019 (PP16153638)
More: Two-Dimensional Inorganic Materials Under Electron Beam: Insights from Advanced First-Principles Calculations …

Multi-hadron States and String Breaking on Fine Lattices with Light Pions

Multi-hadron States and String Breaking on Fine Lattices with Light Pions

Confinement is the observation that quarks cannot be seen in isolation in nature. As a consequence the static potential V(r), which is defined as the energy of of a system made of a static quark and a static anti-quark separated by a distance r, grows linearly with the separation r. When r is large enough, the potential V(r) flattens due to creation of a pair of light quarks, which combine into two static-light mesons. This so called “string breaking” phenomenon provides an intuitive example of a strong decay. It can be studied through the simulation of strong interactions between quarks and gluons on a supercomputer.

Principal Investigator: Francesco Knechtli, Fakultät für Mathematik und Naturwissenschaften, Bergische Universität Wuppertal (Germany)
HPC Platform: JUQUEEN and JURECA (JSC) - Date published: March 2019 (hwu21)
More: Multi-hadron States and String Breaking on Fine Lattices with Light Pions …

Atomic Nuclei as Laboratories for Quantum Physics

Atomic Nuclei as Laboratories for Quantum Physics

How do neutrons and protons bind to form atomic nuclei? Why do we observe alpha-particle clustering in light and medium-mass nuclei but not in heavy ones? These questions can be tackled in the framework of nuclear lattice effective field theory. These investigations have revealed some intriguing features of nuclei related to much discussed quantum phenomena such as entanglement and quantum phase transitions.

Principal Investigator: Ulf-G. Meißner, Universität Bonn & Forschungszentrum Jülich (Germany)
HPC Platform: JUQUEEN of JSC - Date published: March 2019 (hfz02)
More: Atomic Nuclei as Laboratories for Quantum Physics …

Charm Physics on Fine Lattices with Open Boundaries

Charm Physics on Fine Lattices with Open Boundaries

In this project we compute the decay constants of the D and Ds mesons using numerical simulation (Lattice QCD). The decay constants are required in order to extract from experiment the CKM matrix elements, the parameters of the Standard Model of particle physics associated with weak decays. High precision determinations of the CKM matrix elements from a variety of processes are sought in order to uncover hints of physics beyond the Standard Model. A significant systematic arising in Lattice QCD simulations is that due to the finite lattice spacing. We reduce this systematic by simulating at a very fine lattice spacing.

Principal Investigator: Sara Collins, Institute for Theoretical Physics, Regensburg University (Germany)
HPC Platform: JUQUEEN (JSC) - Date published: March 2019 (hru29)
More: Charm Physics on Fine Lattices with Open Boundaries …

SILCC-ZOOM: The formation and dispersal of molecular clouds

SILCC-ZOOM: The Formation and Dispersal of Molecular Clouds

Molecular clouds form out of the diffuse interstellar medium (ISM) within galactic disks and continuously accrete gas and interact with their surroundings as they evolve. Hence the evolution of turbulent, filamentary molecular clouds has to be modeled at the same time as the surrounding multiphase ISM. In the SILCC-ZOOM project, we simulate molecular cloud formation, the star formation within them, and their subsequent dispersal by stellar feedback on sub-parsec scales in 3D, AMR, MHD simulations with the FLASH code including self-gravity, radiative transfer, and a chemical network.

Principal Investigator: Stefanie Walch-Gassner, I. Physikalisches Institut, Universität zu Köln (Germany)
HPC Platform: SuperMUC (LRZ) - Date published: February 2019 (pr62su)
More: SILCC-ZOOM: The Formation and Dispersal of Molecular Clouds …

Distribution amplitudes of the η and η' mesons

Distribution Amplitudes of the η and η' Mesons

In this project properties of two mesons, i.e. particles made up of a quark and an anti-quark, namely the η and the η', are studied by numerically simulating the underlying theory, QCD, on a four-dimensional spacetime lattice. The focus of previous studies was on establishing the masses of these particles, which are intricately related to the so-called axial anomaly. In this project, for the first time, the internal structure of these mesons was simulated too. This can be characterized in lightcone kinematics, which is relevant for collider experiments, by so-called distribution amplitudes (DAs). The normalization of a DA is also known as a decay constant. Four such previously unknown constants have been determined with full assessment of all systematics.

Principal Investigator: Andreas Schäfer, Institute for Theoretical Physics, Regensburg University (Germany)
HPC Platform: JUQUEEN (JSC) - Date published: February 2019 (hru28)
More: Distribution Amplitudes of the η and η' Mesons …

R2Wall : Resolved LES to support Wall-Model Development

R2Wall: Resolved LES to support Wall-Model Development

Wind turbine and aircraft design relies on numerical simulation. Current aerodynamic models represent turbulence not directly but model its averaged impact. Such models are only reliable near the design point and require vast experience of the design engineer. Industry wants therefore to enable more accurate methods, such as wall-modeled Large-Eddy Simulation (wmLES) which represents turbulent flow structures directly. R2Wall provides a high-resolution simulation of the NACA4412 airfoil as reference data for the development of wall-models for LES and turbulence models in general. This project has enabled the definition of guidelines for future computations, and the calibration of wall-models.

Principal Investigators: Koen Hillewaert, Ariane Frère, Michel Rasquin, Cenaero Research Center (Belgium)
HPC Platform: JUQUEEN (JSC) - Date published: February 2019 (PRA096)
More: R2Wall: Resolved LES to support Wall-Model Development …