PhD position (m/f/d) for ML-accelerated modeling of the dynamics of realistic catalytic interfaces

Overview

The Fritz Haber Institute (FHI, Berlin) is one of the oldest and most renowned research institutes within the Max Planck Society (MPG). Researchers from around the world at FHI engage in basic research in physics and chemistry at interfaces and surfaces, catalysis research, and molecular physics.

The Realistic Modeling of Catalytic Interface Dynamics Group in the Theory Department of the FHI, which will start Jan 2026, is offering a 3-year

PhD position (m/f/d) for ML-accelerated modeling of the dynamics of realistic catalytic interfaces

This position is a combination of method development and applications in computational catalysis, at the interface of chemistry, physics, and computational sciences. The goal of the group is to explore the dynamic behavior of catalytic interfaces under reaction conditions, using machine-learned interatomic potentials (MLIPs) for automatic reaction network exploration for catalyst dynamics, and developing the next generation of kinetic Monte Carlo (kMC) simulations.

The Project

The position will be funded through a Liebig PhD Fellowship in association with Dr. Patricia Poths. The applicant will work on preparing and using MLIPs for the automatic detection of catalyst restructuring and reactivity, and the development of tools to enable the next generation of kMC. This work will bring new levels of complexity to computational catalysis. Work in this group and department is on the cutting-edge of computational catalysis and surface science.

Your profile

The applicant should hold a master degree (or equivalent) in chemistry, physics, or a related discipline. Competence in programming (minimum python or equivalent) is assumed, as well as ease with complex mathematical concepts, and basic education in catalysis. Familiarity with statistical mechanics, data-driven approaches, and machine-learned interatomic potentials are highly beneficial but not required.

We offer

The 3-year Liebig PhD Fellowship is tax-free and is funded 1850 euros/month. The student is expected to take part in assisting teaching activities during the fellowship. Start time is beginning 2026.

Your application

Please submit your application via our online application portal, including the following documents:

• Cover letter
• Curriculum vitae including
• Names and email addresses of three references

For more information, please contact: Dr. Patricia Poths ( )

Theory Department, Fritz-Haber-Institute of the Max-Planck-Society, Faradayweg 4-6, 14195 Berlin, Germany

Max Planck Society

The Max Planck Society endeavors to achieve gender equality and diversity. Furthermore, the Max Planck Society aims to increase the participation of women in research. Therefore, applications by women are particularly welcome. The Max Planck Society is also committed to increasing the number of individuals with disabilities in its workforce and therefore encourages applications from such qualified individuals.

Berlin

The Fritz Haber Institute (FHI) is located in the quiet south-west of Germany’s capital Berlin, which is a large, tolerant and cosmopolitan city. Berlin offers a wide variety of culture, art, music, and outdoor opportunities.

We look forward to receiving your application!

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