Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 13 of 13
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-
Conquering Noise with Hardware Counters on HPC Systems
With increasing system performance and complexity, it is becoming increasingly crucial to examine the scaling behavior ...
Engineering SciencesComputer Science 
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
Molecular Dynamics Simulation of Fe-based Magnetocaloric Materials
Magnetocaloric materials are of interest for magnetic refrigeration of microfluidic reactors, electronic chips or other ...
Engineering SciencesMaterials Engineering
Multiscale Modelling of Cement-Based Materials
Overall objective of this project is to develop an elementary physical/chemical bridging model for the chemical reaction ...
Engineering SciencesConstruction Engineering and Architecture
Quantifying the Dynamic Acceleration upon Coarse-Graining Using Machine Learning
Coarse-Grained molecular dynamics simulation is a promising alternative to all-atom molecular dynamics simulation for ...
Natural SciencesPhysical and Theoretical Chemistry
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
Understanding the Detrimental Nature of Dislocations in Layered Cathode Active Materials I
Layered transition metal oxides are employed as cathode materials in high-voltage, rechargeable lithium ion batteries ...
Engineering SciencesMaterials Science
