Projekte
Hessische Wissenschaftlerinnen und Wissenschaftler unterschiedlichster Disziplinen benötigen Hochleistungsrechnen für ihre Forschung.
Projekte
Kategorie
Jahr
Software
Universität
Cluster
Projekte
Displaying 1 - 22 of 22
Designing Materials With Photo-Induced Phase Transitions
The potential of chalcogenides in applications like optoelectronics, thermoelectrics, transparent contacts, and thin ...
NaturwissenschaftenPhysik der kondensierten Materie
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 ...
NaturwissenschaftenPhysik der kondensierten MaterieIngenieurwissenschaftenMaterialwissenschaft
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 ...
NaturwissenschaftenPhysik der kondensierten Materie
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 ...
IngenieurwissenschaftenMaterialwissenschaft
High-Throughput Design of Chalcogenide Materials for Optoelectronic Devices
Optoelectronic materials have attracted significant attention owing to the global energy shortage and environmental ...
IngenieurwissenschaftenMaterialwissenschaft
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 ...
NaturwissenschaftenPhysik der kondensierten Materie
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 ...
IngenieurwissenschaftenMaterialwissenschaft
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 ...
IngenieurwissenschaftenBauwesen und Architektur
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 ...
NaturwissenschaftenPhysik der kondensierten Materie
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 ...
IngenieurwissenschaftenMaterialwissenschaft
Ab-initio Modeling of Battery Materials
Improved batteries are needed to meet increasing energy demands worldwide (e.g., portable and medical devices, e ...
IngenieurwissenschaftenMaterialwissenschaft
Effect of Strain on Transport Properties in Solid Electrolytes
Solid electrolytes (SE) in all-solid-state batteries due to their high safety and flexibility in design have attracted ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung
Ground- and Excited-State Properties of Substrate-Supported Nanowires Calculated From First Principles
Ideal one-dimensional electronic systems are characterized by unusual and fascinating physical phenomena, including ...
NaturwissenschaftenPhysik der kondensierten Materie
High-Throughput Computational Screening Research on Mn-based Heusler Alloys
Comparing to traditional electronics, spintronics makes use of both charge and spin freedoms of electrons, which is ...
NaturwissenschaftenPhysik der kondensierten Materie
High Throughput Optimization of Permanent Magnetic Materials
Permanent magnets are an important component in a wide range of everyday devices. Present high performance magnets like ...
NaturwissenschaftenPhysik der kondensierten Materie
High Throughput Screening of Magnetic Antiperovskites
Analogous to perovskites, the antiperovskites (APVs) are also one of the most commonly explored materials in recent ...
Natural SciencesTheoretical Condensed Matter Physics
Interface Phenomena in Battery Materials and Exchange Spring Magnets
The project focused on interface phenomena in battery materials and exchange spring magnets but also studied the ...
IngenieurwissenschaftenWerkstofftechnikMaterialwissenschaft
Investigation of the Cell Size Effect of CeO2 on the Calculated Raman Spectra of VOx/CeO2 Catalysts
Ceria (CeO2) is an important support material for transition metal based oxides like vanadia (VOx). These VOx/CeO2 catal ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung
Investigation of Vacancy Diffusion in Crystalline LIPON Compounds by Means of Density Functional Theory
Due to an ever-increasing energy demand worldwide, new and efficient energy storage systems are needed more and more ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Ion Conduction and Defect Formation in Sodium Bismuth Titanate Studied by Density Functional Theory Calculations
Atomistic calculations enable us to observe processes on the micro scale, where common continuum mechanics are not valid ...
IngenieurwissenschaftenMaterialwissenschaft
Metal/Organic Interfaces Studied with Density Functional Theory
Metal/organic interfaces are found in several technologies that are key to developing modern electronic devices ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung
