Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
Kategorie
Jahr
Software
Universität
Cluster
Projekte
Displaying 1 - 30 of 96
First-Principles Calculations of Spectroscopic Signatures III
Linking experimental and theoretical observations on a physical system is one of the key objectives of modern science ...
Natural SciencesTheoretical Condensed Matter Physics
GPU-Accelerated Solution of Many Small ODE Systems for High-Temperature Component Lifetime Modeling
Predicting the lifetime of components designed for very high temperatures is crucial for improving the efficiency and ...
Engineering SciencesMaterials ScienceComputer Science-
Atomic Scale Modeling of Coherent Phase Transitions in Energy Storage Materials
Hydrogen has emerged as a crucial element in the pursuit of decarbonization and the transition to a sustainable energy ...
Engineering SciencesMaterials Science 
Electronic Theory of the Magnetic Order in Thin Films
Symmetry, dimensionality, and local environment are essential elements affecting the magnetism of transition-metal ...
Natural SciencesTheoretical Condensed Matter Physics
Principles of On-Surface Synthesis
In the past centuries chemists have established a solid knowledge for the synthesis of molecules in solution. With the ...
Natural SciencesTheoretical Condensed Matter Physics
Rational Design of Narrow-Hysteresis Materials by Tailoring Magnetoelastic Interactions III
Functional materials for magnetic cooling devices at room temperature are in focus for the materials scientists during ...
Natural SciencesTheoretical Condensed Matter Physics
Simulation of in-situ Alloying of High Entropy Alloys During Additive Manufacturing Using Molecular Dynamics
Laser powder bed fusion (LPBF) is an additive manufacturing technology involving a gradual build-on of layers to form a ...
Engineering SciencesMaterials Science
Understanding the Detrimental Nature of Dislocations in Layered Cathode Active Materials II
Layered transition metal oxides, derived from the model system LiCoO2, are used as cathode materials in Li-ion batteries ...
Engineering SciencesMaterials Science
Deformation Phenomena in Metallic Glass/High Entropy Nanolaminates
The application of metallic glasses (MGs) is limited by their brittle behavior at room temperature [1]. In order to ...
Engineering SciencesMaterials Science
Designing Materials With Photo-Induced Phase Transitions
The potential of chalcogenides in applications like optoelectronics, thermoelectrics, transparent contacts, and thin ...
Natural SciencesTheoretical Condensed Matter Physics
Dislocations for Defect-Based Quantum Computing
A quantum computer is a device that exploits quantum behavior to solve a computational problem that cannot be tackled ...
Natural SciencesTheoretical Condensed Matter PhysicsEngineering SciencesMaterials Science
First-Principles Calculations of Spectroscopic Signatures II
Linking experimental and theoretical observations on a physical system is one of the key objectives of modern science ...
Natural SciencesTheoretical Condensed Matter Physics
High-Throughput Design Co-based Heusler Alloys as Multi-Functional Magnetic Materials via Substitutional Doping
Heusler alloys are a remarkable class of intermetallic materials with a wide spectrum of intriguing physical properties ...
Engineering SciencesMaterials Science
High-Throughput Design of Chalcogenide Materials for Optoelectronic Devices
Optoelectronic materials have attracted significant attention owing to the global energy shortage and environmental ...
Engineering SciencesMaterials Science-
High-Throughput Discovery of Mab and Mbene Superconductors
We survey the landscape of MAB and Mbene superconductors out of our previous high-throughput predictions using first ...
Natural SciencesTheoretical Condensed Matter Physics 
Interatomic Potentials for Li-Si-O and Si-O-C
To understand and study complex materials at the atomic level, it is essential to be able to calculate forces and ...
Engineering SciencesMaterials Science
Machine-Learning Models and Potentials for Various Systems
The simulation of materials on the atomistic scale requires a description of interatomic interactions. Quantum ...
Engineering SciencesMaterials Science
Micromagnetic Simulation on SmCo5-Cu Nanocomposites to Investigate Influence of Amorphous Phase
Along with technological advancements, the search for better-performing functional materials is also deepening. Having ...
Engineering SciencesMaterials Science
Optical Response of (Hetero)Adamantine Clusters
White light generation (WLG) is one of the most puzzling and exciting topics in nonlinear optics. Strictly speaking, WLG ...
Natural SciencesTheoretical Condensed Matter Physics
Phase Diagram of Inertial Active Brownian Particles
Active matter consisting of motile agents such as bacteria, algae, or synthetic microswimmers on the microscale and ...
Natural SciencesTheoretical Condensed Matter Physics
The Physical Informed Machine Learning Guided Material Design and Characterization
X-ray Absorption Spectroscopy (XAS) is a pivotal technique in material research, requiring numerous sampling points for ...
Engineering SciencesMaterials Science
Ultrafast Laser Induced Structural Motion in Thin Au Films
A recent ultrafast electron diffraction experiment led by our collaborator has showed an interesting response of a thin ...
Natural SciencesTheoretical Condensed Matter Physics
A Machine-Learning Interatomic Potential for the Si-O System
Nowadays, atomistic simulations are becoming more and more important. Due to the increasing availability of ...
Engineering SciencesMaterials Science-
Ab Initio Modeling of Iron in Molecular, Surface and Bulk Environments
In a hydrogen fuel cell, that consists of an anode and a cathode, oxidation and reduction reactions occur simultaneously ...
Natural SciencesTheoretical Condensed Matter Physics 
CCDCGAN: Inverse design of crystal structures
Autonomous materials discovery with desired properties is one of the ultimate goals for modern materials science, and ...
Natural SciencesTheoretical Condensed Matter Physics
Electronic Structure Calculations on the Influence of Alkali Metals on the Properties of Ag-Containing Cu(In, Ga)(S, Se)2 Absorber Materials
The compound semiconductor system Cu(In, Ga)(S, Se)2 (short: CIGS) forms the basis for the currently most efficient thin ...
Engineering SciencesMaterials Science
Interatomic Potentials for Amorphous Solids From Second Principles
Metallic glasses (MGs) can be produced by quickly quenching alloy melts. They typically show a higher elastic limit and ...
Engineering SciencesMaterials Science
Investigation of Domain Switching Mechanics of Perovskite Ferroelectrics using Molecular Dynamics Simulations
Ferroelectric ceramics with perovskite structure can be used in novel cooling applications based on the electrocaloric ...
Engineering SciencesProcess Engineering, Technical ChemistryMaterials Science
Rational Design of Narrow-Hysteresis Materials by Tailoring Magnetoelastic Interactions II
The current project aims to reveal the relevant intrinsic mechanisms responsible for the coupling of the lattice and ...
Natural SciencesTheoretical Condensed Matter Physics
Reinforcement of High-Entropy Metallic Glasses: A Molecular Dynamics Study
Since their invention in the 1960s, metallic glasses (MGs) gained great attention due to their high strength and elastic ...
Engineering SciencesMaterials Science
