Markus Rampp
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View article: Scaling of the GROMACS Molecular Dynamics Code to 65k CPU Cores on an HPC Cluster
Scaling of the GROMACS Molecular Dynamics Code to 65k CPU Cores on an HPC Cluster Open
We benchmarked the performance of the GROMACS 2024 molecular dynamics (MD) code on a modern high‐performance computing (HPC) cluster with AMD CPUs on up to 65,536 CPU cores. We used five different MD systems, ranging in size from about 82,…
View article: FORTE: An Open-Source System for Cost-Effective and Scalable Environmental Monitoring
FORTE: An Open-Source System for Cost-Effective and Scalable Environmental Monitoring Open
Forests are an essential part of our biosphere, regulating climate, acting as a sink for greenhouse gases, and providing numerous other ecosystem services. However, they are negatively impacted by climatic stressors such as drought or heat…
View article: A Study of Performance Portability in Plasma Physics Simulations
A Study of Performance Portability in Plasma Physics Simulations Open
The high-performance computing (HPC) community has recently seen a substantial diversification of hardware platforms and their associated programming models. From traditional multicore processors to highly specialized accelerators, vendors…
View article: Machine Learning‐Enabled Tomographic Imaging of Chemical Short‐Range Atomic Ordering
Machine Learning‐Enabled Tomographic Imaging of Chemical Short‐Range Atomic Ordering Open
In solids, chemical short‐range order (CSRO) refers to the self‐organization of atoms of certain species occupying specific crystal sites. CSRO is increasingly being envisaged as a lever to tailor the mechanical and functional properties o…
View article: 3D deep learning for enhanced atom probe tomography analysis of nanoscale microstructures
3D deep learning for enhanced atom probe tomography analysis of nanoscale microstructures Open
Quantitative analysis of microstructural features on the nanoscale, including precipitates, local chemical orderings (LCOs) or structural defects (e.g. stacking faults) plays a pivotal role in understanding the mechanical and physical resp…
View article: Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms
Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms Open
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently use…
View article: Roadmap on data-centric materials science
Roadmap on data-centric materials science Open
Science is and always has been based on data, but the terms ‘data-centric’ and the ‘4th paradigm’ of materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transforma…
View article: 3D deep learning for enhanced atom probe tomography analysis of nanoscale microstructures
3D deep learning for enhanced atom probe tomography analysis of nanoscale microstructures Open
Quantitative analysis of microstructural features on the nanoscale, including precipitates, local chemical orderings (LCOs) or structural defects (e.g. stacking faults) plays a pivotal role in understanding the mechanical and physical resp…
View article: Roadmap on Data-Centric Materials Science
Roadmap on Data-Centric Materials Science Open
Science is and always has been based on data, but the terms ‘data-centric’ and the ‘4th paradigm’ of materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transforma…
View article: Roadmap on Data-Centric Materials Science
Roadmap on Data-Centric Materials Science Open
Science is and always has been based on data, but the terms ‘data-centric’ and the ‘4th paradigm’ of materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transforma…
View article: Roadmap on Data-Centric Materials Science
Roadmap on Data-Centric Materials Science Open
Science is and always has been based on data, but the terms ‘data-centric’ and the ‘4th paradigm’ of materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transforma…
View article: Roadmap on Data-Centric Materials Science
Roadmap on Data-Centric Materials Science Open
Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transforma…
View article: Quantitative three-dimensional imaging of chemical short-range order via machine learning enhanced atom probe tomography
Quantitative three-dimensional imaging of chemical short-range order via machine learning enhanced atom probe tomography Open
Chemical short-range order (CSRO) refers to atoms of specific elements self-organising within a disordered crystalline matrix to form particular atomic neighbourhoods. CSRO is typically characterized indirectly, using volume-averaged or th…
View article: Electron inertia effects in 3D hybrid-kinetic collisionless plasma turbulence
Electron inertia effects in 3D hybrid-kinetic collisionless plasma turbulence Open
The effects of the electron inertia on the current sheets that are formed out of kinetic turbulence are relevant to understand the importance of coherent structures in turbulence and the nature of turbulence at the dissipation scales. We i…
View article: Electronic Impurity Doping of a 2D Hybrid Lead Iodide Perovskite by <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:mi>Bi</mml:mi></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:mi>Sn</mml:mi></mml:math>
Electronic Impurity Doping of a 2D Hybrid Lead Iodide Perovskite by and Open
Control over conductivity and carrier type (electrons and holes) defines semiconductors. A primary approach to target carrier concentrations involves introducing a small population of aliovalent impurity dopant atoms. In a combined synthet…
View article: Machine learning-enabled tomographic imaging of chemical short-range atomic ordering
Machine learning-enabled tomographic imaging of chemical short-range atomic ordering Open
In solids, chemical short-range order (CSRO) refers to the self-organisation of atoms of certain species occupying specific crystal sites. CSRO is increasingly being envisaged as a lever to tailor the mechanical and functional properties o…
View article: Real-time implementation of the high-fidelity NBI code RABBIT into the discharge control system of ASDEX Upgrade
Real-time implementation of the high-fidelity NBI code RABBIT into the discharge control system of ASDEX Upgrade Open
For the first time, a real-time capable NBI code, which has a comparable fidelity to the much more computationally expensive Monte Carlo codes such as NUBEAM, has been coupled to the discharge control system of a tokamak. This implementati…
View article: Electron inertia effects in 3D hybrid-kinetic collisionless plasma turbulence
Electron inertia effects in 3D hybrid-kinetic collisionless plasma turbulence Open
The effects of the electron inertia on the current sheets that are formed out of kinetic turbulence are relevant to understand the importance of coherent structures in turbulence and the nature of turbulence at the dissipation scales. We i…
View article: Importance of accurate consideration of the electron inertia in hybrid-kinetic simulations of collisionless plasma turbulence: The 2D limit
Importance of accurate consideration of the electron inertia in hybrid-kinetic simulations of collisionless plasma turbulence: The 2D limit Open
The dissipation mechanism of the magnetic energy in turbulent collisionless space and astrophysical plasmas is still not well understood. Its investigation requires efficient kinetic simulations of the energy transfer in collisionless plas…
View article: Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design
Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design Open
Nowadays, drug design projects benefit from highly accurate protein-ligand binding free energy predictions based on molecular dynamics simulations. While such calculations have been computationally expensive in the past, we now demonstrate…
View article: Quantitative three-dimensional imaging of chemical short-range order via machine learning enhanced atom probe tomography
Quantitative three-dimensional imaging of chemical short-range order via machine learning enhanced atom probe tomography Open
Chemical short-range order (CSRO) refers to atoms of specific elements self-organising within a disordered crystalline matrix. These particular atomic neighbourhoods can modify the mechanical and functional performances of materials 1-6. C…
View article: MagIC v5.10: a two-dimensional message-passing interface (MPI) distribution for pseudo-spectral magnetohydrodynamics simulations in spherical geometry
MagIC v5.10: a two-dimensional message-passing interface (MPI) distribution for pseudo-spectral magnetohydrodynamics simulations in spherical geometry Open
We discuss two parallelization schemes for MagIC, an open-source, high-performance, pseudo-spectral code for the numerical solution of the magnetohydrodynamics equations in a rotating spherical shell. MagIC calculates the non-linear terms …
View article: Comment on gmd-2021-216
Comment on gmd-2021-216 Open
Abstract. We discuss two parallelization schemes for MagIC, an open-source, high-performance, pseudo-spectral code for the numerical solution of the magnetohydrodynamics equations in a rotating spherical shell. MagIC calculates the non-lin…
View article: Code modernization strategies for short-range non-bonded molecular dynamics simulations
Code modernization strategies for short-range non-bonded molecular dynamics simulations Open
Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. One class of applications that can benefit from this increas…
View article: Comment on gmd-2021-216
Comment on gmd-2021-216 Open
Abstract. We discuss two parallelization schemes for MagIC, an open-source, high-performance, pseudo-spectral code for the numerical solution of the magnetohydrodynamics equations in a rotating spherical shell. MagIC calculates the non-lin…
View article: MagIC v5.10: a two-dimensional MPI distribution for pseudo-spectral magneto hydrodynamics simulations in spherical geometry
MagIC v5.10: a two-dimensional MPI distribution for pseudo-spectral magneto hydrodynamics simulations in spherical geometry Open
We discuss two parallelization schemes for MagIC, an open-source, high-performance, pseudo-spectral code for the numerical solution of the magneto hydrodynamics equations in a rotating spherical shell. MagIC calculates the non-linear terms…
View article: All-electron periodic G<sub>0</sub>W<sub>0</sub> implementation with numerical atomic orbital basis functions:Algorithm and benchmarks
All-electron periodic G<sub>0</sub>W<sub>0</sub> implementation with numerical atomic orbital basis functions:Algorithm and benchmarks Open
We present an all-electron, periodic G0W0 implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) approximation is employed to significantly reduce the computatio…
View article: Convolutional neural network-assisted recognition of nanoscale L12 ordered structures in face-centred cubic alloys
Convolutional neural network-assisted recognition of nanoscale L12 ordered structures in face-centred cubic alloys Open
Nanoscale L1 2 -type ordered structures are widely used in face-centered cubic (FCC) alloys to exploit their hardening capacity and thereby improve mechanical properties. These fine-scale particles are typically fully coherent with matrix …