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Department

Atomistic Modelling and Simulation

Within the modelling activities of the three ICAMS departments, the department of Atomistic Modelling and Simulation works on the finest, most fundamental length scale of atomistic simulations.

N. Noskowiak

Prof. Dr. Ralf Drautz

Professor

Room: 02-521
Tel.: +49 234 32 29308
E-Mail: ralf.drautz@rub.de

Research

Illustration of the atomic cluster expansion.

ICAMS, RUB

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.

Members

Recent Publications

Theses

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.