Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 30 of 55
Diffusion in Layered Transition Metal Oxides
Layered transition-metal oxides of the LiMO2 family (with M typically Co, Ni, or Mn) are widely used as cathodes in high ...
Engineering SciencesMaterials Science-
High-Throughput Calculating of Magnetic Ground State
Magnetic materials are at the heart of modern technologies ranging from information storage to next-generation spin ...
Natural SciencesTheoretical Condensed Matter Physics 
Computational Stability Investigations on High Entropy Oxides for Oxygen Evolution Electro-Catalysis
High-entropy alloys (HEAs) materials are well-defined by their formation of at least five or more principal elements in ...
Natural SciencesPhysical and Theoretical Chemistry
Defect chemistry and Band structure of NBT-xBT
Sodium bismuth titanate-barium titanate (Na0.5Bi0.5TiO3-BaTiO3, abbreviated as NBT- BT) with high Curie temperature and ...
Natural SciencesChemical Solid State and Surface Research-
Electron/Hole Small Polarons in PbTiO3, BaTiO3 and NaNbO3
In this project the stability of small and bound polarons as a possible charge-compensation mechanism in the perovskite ...
Engineering SciencesMaterials Science -
Fermi Level Engineering of Doped Perovskites: From the Dilute Limit to Phase Formation
Mixed ionic–electronic conductors (MIECs) can transport both ions and electronic charge carriers, making them key ...
Natural SciencesTheoretical Condensed Matter Physics -
GPU-accelerated High-Throughput Screening and Multimodal Machine Learning Modeling of Spin Dynamics Derived Spectroscopy Properties of Fe/Mn
Nuclear magnetic resonance and electron paramagnetic resonance spectroscopies are essential experimental techniques for ...
Natural SciencesTheoretical Condensed Matter Physics 
High-Fidelity Calculations of Charge Transition Levels and Formation Energies of Point Defects in Strontium and Barium Titanate
Electroceramic materials are integral to modern technology, with applications ranging from capacitors and temperature ...
Natural SciencesTheoretical Condensed Matter Physics-
High-Throughput Screening of 2D Hybrid Organic-Inorganic Perovskites (HOIPs)
To meet the ever-growing global energy demand, researchers are continuously exploring new materials. Perovskites ...
Natural SciencesTheoretical Condensed Matter Physics 
Machine-learning Interatomic Potential for High Entropy Half Heusler Materials
Addressing the urgent challenges of the energy crisis and global warming has become imperative. Thermoelectric (TE) ...
Engineering SciencesMaterials Science
Migration Barriers of Cations in Doped Lead-Free (Ba,Ca) (Zr,Ti) O2 Piezoceramics
(Ba,Ca) (Zr,Ti) O3 (BCZT) is a lead-free piezoelectric material system that has been shown to exhibit outstanding ...
Engineering SciencesMaterials Science
Investigation of Iron Dopant Charge Transition Levels in Strontium and Barium Titanate
Ceramic materials have applications in various technological fields. They are used in many essential devices such as ...
Natural SciencesTheoretical Condensed Matter Physics
Multiscale Modelling of Cement-Based Materials III
The project seeks to create a comprehensive model linking nanoscale phenomena to larger-scale behaviors to better ...
Engineering SciencesConstruction Engineering and Architecture
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
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
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
Inverse Design of Magnetic Materials with Desired Intrinsic Properties
X-ray Absorption Spectroscopy (XAS) is a pivotal technique in material research, requiring numerous sampling points for ...
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
Multiscale Modelling of Cement-Based Materials II
The project aims to develop a bridging model that connects the nanoscale to the upscaled levels for understanding the ...
Engineering SciencesConstruction Engineering and Architecture
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
Atomistic Modelling of MAX and MXenes
Layered ternary compounds, known as MAX phases, represent a growing family of materials [1]. They are denoted by a ...
Engineering SciencesMaterials EngineeringMaterials Science
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
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
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
