We are excited to invite applications for a Postdoctoral Researcher to join our team in developing cutting-edge computational tools for the design, synthesis, and characterization of advanced thin films grown via vapor-phase techniques such as hybrid MBE, MOCVD and TLE. This position offers a unique opportunity to contribute to a comprehensive, cradle-to-grave modeling effort—from screening and understanding gas-phase precursor chemistry, to modeling surface reactions and thin film growth, and ultimately exploring the structural and functional properties of the resulting materials.

You will work at the interface of first-principles theory (e.g., DFT) and reactive force field modeling (e.g., ReaxFF), developing multiscale, high-throughput workflows that simulate and optimize growth processes under ultra-high vacuum and chemically reactive environments. This predictive framework will enable rational design of vapor-phase synthesis pathways and support close collaboration with experimental teams for real-time validation and feedback. The position offers an exciting platform to lead high-impact, interdisciplinary research at the forefront of materials discovery.

• Quantum & Reactive Simulations: Apply first-principles methods (e.g., DFT) and reactive force fields (e.g., ReaxFF) to capture precursor chemistry, surface reactions, nucleation, and growth kinetics in vapor-phase synthesis; predict resulting thin-film properties (structural, electronic, optical).
• Reactive Force-Field Development: Parameterize, validate, and refine ReaxFF (or related) force fields against high-fidelity quantum mechanical data and targeted experiments.
• Automation & High-Throughput Pipelines: Design, implement, and maintain automated, reproducible computational workflows for large-scale screening and multiscale model integration.
• HPC at Scale: Run, optimize, and profile large simulations on HPC systems; ensure efficient parallel performance and robust data management.
• Experiment-Theory Feedback Loops: Work closely with experimental collaborators to interpret growth and characterization data, validate predictions, and iteratively improve models.
• Mentoring & Communication: Mentor Master’s/PhD students in computational techniques, model development, and project planning, contribute actively to manuscripts and proposals, and present results in group meetings and at conferences.

• Education: Ph.D. in Materials Science, Physics or a closely related field.
• Computational Depth: Demonstrated experience with first-principles methods such as Density Functional Theory (DFT), Hartree-Fock, or related quantum mechanical modeling techniques and/or reactive force fields (e.g. ReaxFF) simulations. Experience developing force fields is a strong plus.
• Software & Workflow Engineering: Proficiency in Programming (e.g., Python, C/C++) for scientific computing; demonstrated experience building automation scripts, simulation workflows, or high-throughput screening frameworks.
• HPC Proficiency: Advanced-level experience working with HPC systems, including parallel computing, job scheduling, and optimization of simulation codes for large-scale computations.
• Communication & Mentorship: Excellent written and oral communication skills; enthusiasm for mentoring and collaborative, interdisciplinary research.

This position is available immediately and is limited to a 2-year period initially with excellent chance of becoming extended. Salary and benefits are according to the Treaty for German public service (TVöD Bund) to a level of E13 (100%), taking work experience and special professional skills into account.

The Paul Drude Institute is part of the Forschungsverbund Berlin e.V. and a member of theLeibniz Association.
We are a globally recognized research institution specializing in the development of novel functional
materials through molecular beam epitaxy. Our work focuses on both the fundamental physics and practical applications of functional hetero- and nanostructures, superlattices, and custom-designed artificial materials.
We place a strong emphasis on exploring and leveraging their electronic and optical properties for quantum technology applications. Additionally, we offer unique capabilities in simulating the growth and characterization
of novel materials using first-principles and reactive potential approaches.

For more information about the project, please contact Assoc. Prof. Nadire Nayir – nayir@pdi-berlin.de.