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Atomistic Modelling and Simulation
N. NoskowiakResearch
Our research has three main objectives:
- to obtain effective interatomic interactions from fundamental theories of the electronic structure;
- to employ effective interatomic interactions in large-scale and long-time atomistic simulations for obtaining effective models and parameters that may serve as input for the modelling activities of the two other ICAMS departments;
- to develop data-driven and high-throughput atomistic simulation methods for model validation and the discovery of novel materials.
Automated workflows together with high-throughput calculations are used to explore the chemical phase space of binary and ternary compounds, to validate trends in structural stability that are predicted by simplified models, and for a systematic analysis of interatomic potentials.
Density functional theory calculations and statistical machine learning are employed for computational materials design and assist and guide experimental research. High-throughput density functional calculations further help to improve and reparameterise thermodynamic databases.
Collaborative Research
The department contributes to several collaborative research projects:
Members and Publications
Groups
Three groups represent the department’s focus on establishing a coherent link from the electronic structure through atomistic simulations to meso- and macroscopical modelling hierarchies.
Department of Atomistic Modelling and Simulation
ICAMS
Ruhr-Universität Bochum
Universitätsstr. 150
44801 Bochum
Germany
Building/Room: IC 02-519
E-Mail: atom-office@icams.rub.de
Tel.: +49 234 32 29310
Office hours:
Mon – Fri: 10.00 a.m. – 12.00
and 1.00 p.m. – 3.00 p.m.