Markus Eisenbach
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View article: Power-Capping Metric Evaluation for Improving Energy Efficiency in HPC Applications
Power-Capping Metric Evaluation for Improving Energy Efficiency in HPC Applications Open
With high-performance computing systems now running at exascale, optimizing power-scaling management and resource utilization has become more critical than ever. This paper explores runtime power-capping optimizations that leverage integra…
View article: Developments toward ferrofluidic space technology as part of the technology demonstrator mission FINIX
Developments toward ferrofluidic space technology as part of the technology demonstrator mission FINIX Open
The Small Satellite Student Society at the University of Stuttgart (KSat e.V.) has a strong history of ferrofluid-based research, demonstrated through ISS projects PAPELL and FARGO, as well as the REXUS sounding rocket project FerrAS. The …
View article: Strain engineering of doped hydrogen passivated silicon quantum dots
Strain engineering of doped hydrogen passivated silicon quantum dots Open
Silicon quantum dots are nanomaterials that are attractive candidates for photovoltaic applications. Doping of these materials creates p-n junctions and is important for solar cells. In this work, we present a first-principles study of the…
View article: Transferable predictions of energetic and structural properties for refractory solid solution alloys across chemical compositions
Transferable predictions of energetic and structural properties for refractory solid solution alloys across chemical compositions Open
We present a data-efficient approach to train graph neural networks (GNNs) on density functional theory (DFT) data for accurate and transferable predictions of energetic and structural properties of refractory solid solution alloys in the …
View article: Combined molecular and spin dynamics simulation of BCC iron with vacancy defects
Combined molecular and spin dynamics simulation of BCC iron with vacancy defects Open
Utilizing an atomistic computational model, which handles both translational and spin degrees of freedom, combined molecular and spin dynamics simulations have been performed to investigate the effect of vacancy defects on spin wave excita…
View article: Transferable predictions of energetic and structural properties for refractory solid solution alloys across chemical compositions
Transferable predictions of energetic and structural properties for refractory solid solution alloys across chemical compositions Open
We present a data-efficient approach to train graph neural networks (GNNs) on density functional theory (DFT) data for accurate and transferable predictions of energetic and structural properties of refractory solid solution alloys in the …
View article: Inversion of Dislocation-Impurity Interactions in $α$-Fe under Magnetic State Changes
Inversion of Dislocation-Impurity Interactions in $α$-Fe under Magnetic State Changes Open
In this work, we investigate the dislocation-impurity interaction energies and their profiles for various \textit{3d} elements \textemdash V, Cr, Mn, Cu, Ni, and Co \textemdash in and around $1/2\langle111\rangle$ screw dislocations in $α$…
View article: Optimizing Density Functional Theory for Strain-Dependent Magnetic Properties of MnBi(_2)Te(_4) with Diffusion Monte Carlo
Optimizing Density Functional Theory for Strain-Dependent Magnetic Properties of MnBi(_2)Te(_4) with Diffusion Monte Carlo Open
In this study, we evaluate the predictive power of density functional theory (DFT) for the magnetic properties of MnBi2Te4 (MBT), an intrinsically magnetic topological insulator with potential applications in spintronics and quantum comput…
View article: Optimizing Density Functional Theory for Strain-Dependent Magnetic Properties of MnBi$_2$Te$_4$ with Diffusion Monte Carlo
Optimizing Density Functional Theory for Strain-Dependent Magnetic Properties of MnBi$_2$Te$_4$ with Diffusion Monte Carlo Open
In this study, we evaluate the predictive power of density functional theory (DFT) for the magnetic properties of MnBi\(_2\)Te\(_4\) (MBT), an intrinsically magnetic topological insulator with potential applications in spintronics and quan…
View article: First-principles data for solid solution niobium-tantalum-vanadium alloys with body-centered-cubic structures
First-principles data for solid solution niobium-tantalum-vanadium alloys with body-centered-cubic structures Open
We present four open-source datasets that provide results of density functional theory (DFT) calculations of ground-state properties of refractory solid solution binary alloys niobium-tantalum (NbTa), niobium-vanadium (NbV), tantalum-vanad…
View article: Transferable prediction of formation energy across lattices of increasing size
Transferable prediction of formation energy across lattices of increasing size Open
In this study, we show the transferability of graph convolutional neural network (GCNN) predictions of the formation energy of the nickel-platinum (NiPt) solid solution alloy across atomic structures of increasing sizes. The original datas…
View article: Transferring predictions of formation energy across lattices of increasing size*
Transferring predictions of formation energy across lattices of increasing size* Open
In this study, we show the transferability of graph convolutional neural network (GCNN) predictions of the formation energy of the nickel-platinum solid solution alloy across atomic structures of increasing sizes. The original dataset was …
View article: First-principles residual resistivity using a locally self-consistent multiple scattering method
First-principles residual resistivity using a locally self-consistent multiple scattering method Open
The locally self-consistent multiple scattering (LSMS) method can perform efficient first-principles calculations of systems with a large number of atoms. Here, in this paper, we combine the Kubo-Greenwood equation with LSMS, enabling us t…
View article: DFT calculations for solid solution niobium-tantalum-vanadium alloys with body-centered-cubic structures
DFT calculations for solid solution niobium-tantalum-vanadium alloys with body-centered-cubic structures Open
We present four open-source datasets that provide results of density functional theory (DFT) calculations of ground-state properties of refractory solid solution binary alloys niobium-tantalum (NbTa), niobium-vanadium (NbV), tantalum-vanad…
View article: NbZr_BCC_SolidSolution_128atoms_VASP6
NbZr_BCC_SolidSolution_128atoms_VASP6 Open
We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-zirconium (Nb-Zr). The electronic structures of alloys have been calculated …
View article: TaZr_BCC_SolidSolution_128atoms_VASP6
TaZr_BCC_SolidSolution_128atoms_VASP6 Open
We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-zirconium (Ta-Zr). The electronic structures of alloys have been calculated…
View article: Mechanism of charge transfer and electrostatic field fluctuations in high entropy metallic alloys
Mechanism of charge transfer and electrostatic field fluctuations in high entropy metallic alloys Open
High entropy alloys present a new class of disordered metals which hold promising prospects for the next generation of materials and technology. However, much of the basic physics underlying these robust, multifunctional materials -- and t…
View article: First principles residual resistivity using locally self-consistent multiple scattering method
First principles residual resistivity using locally self-consistent multiple scattering method Open
The locally self-consistent multiple scattering (LSMS) method can perform efficient first-principles calculations of systems with large number of atoms. In this work, we combine the Kubo-Greenwood equation with LSMS, enabling us to calcula…
View article: Frontier: Exploring Exascale
Frontier: Exploring Exascale Open
As the US Department of Energy (DOE) computing facilities began deploying petascale systems in 2008, DOE was already setting its sights on exascale. In that year, DARPA published a report on the feasibility of reaching exascale. The report…
View article: Experiences Readying Applications for Exascale
Experiences Readying Applications for Exascale Open
The advent of exascale computing invites an assessment of existing best practices for developing application readiness on the world's largest supercomputers. This work details observations from the last four years in preparing scientific a…
View article: Evaluating the Cloud for Capability Class Leadership Workloads
Evaluating the Cloud for Capability Class Leadership Workloads Open
Cloud platforms offer a variety of benefits that are very appealing for a large scale HPC facility with a diverse and dynamic user base and workload set. At the same time, there is cause for concern about transitioning to the cloud. Incorp…
View article: Transferable prediction of formation energy across lattices of increasing size
Transferable prediction of formation energy across lattices of increasing size Open
In this study, we show the transferability of graph convolutional neural network (GCNN) predictions of the formation energy of the nickel-platinum (NiPt) solid solution alloy across atomic structures of increasing sizes. The original datas…
View article: Transferable prediction of formation energy across lattices of increasing size
Transferable prediction of formation energy across lattices of increasing size Open
In this study, we show the transferability of graph convolutional neural network (GCNN) predictions of the formation energy of solid solution alloys across atomic structures of increasing sizes, which was utilized in the cost-efficient sam…