Sebastian Eisele

M. Sc.
Sebastian Eisele
Lehrstuhl für Physikalische Chemie I und Institut für Physikalische Chemie


Room: 304

Landoltweg 2

52074 Aachen


Phone: +49 241 80 94740
Fax: +49 241 80 92128

Helmholtz-Institut Münster (HI MS), IEK-12, Forschungszentrum Jülich

Research Topic:

Development and application of a universal Monte Carlo simulation software for arbitrary solid state materials.

The ionic conductivity of solid state materials depends on the local environment of the migrating charge carriers. Metropolis Monte Carlo and Kinetic Monte Carlo simulations allow the prediction of defect distribution and ionic conductivity based on energy parameters obtained from density functional theory calculations.

My work focuses on the development of a universal Monte Carlo simulation software for Metropolis and Kinetic Monte Carlo methods on arbitrary solid state materials. The program allows the simulation of any crystalline structure with multiple mobile charge carriers and a flexible framework to model the energy landscape of the material.

The software is used to simulate the ionic conductivity of different materials with anionic and cationic charge carriers.