Postdoctoral Fellow -NCCR Separations-, Villigen

Postdoctoral Fellow“NCCR Separations” The Paul Scherrer Institute PSI is the largest research institute for natural and engineering sciences within Switzerland. We perform cutting‑edge research in future technologies, energy and climate, health innovation and fundamentals of nature. By performing fundamental and applied research, we work on sustainable solutions for major challenges facing society, science and economy. PSI is committed to the training of future generations. About one quarter of our staff are post‑docs, post‑graduates or apprentices. PSI employs 2,300 people.

The“NCCR Separations” (National Centre of Competence in Research on Separation Science) is a large, nationwide Swiss research initiative launched on 1 May 2026. It brings together leading research groups from across Switzerland, uniting expertise in materials science, chemistry, physics, computer science, and chemical engineering to create a coordinated, mission‑driven effort in next‑generation separation technologies. Its overarching mission is to revolutionise separation science to enable climate neutrality, sustainable resource management, and energy‑efficient industrial processes, while accelerating technology transfer from laboratory discovery to real‑world implementation.

For the Laboratory for Materials Simulations (LMS) of the PSI Center for Scientific Computing, Theory, and Data (CSD) we are looking for a Postdoctoral Fellow in the NCCR Separations.

Responsibilities

Perform high‑throughput simulations of materials using Quantum ESPRESSO and AiiDA based on density‑functional theory for the training of machine‑learning interatomic potentials (MLIPs).

Develop AiiDA active‑learning workflows for autonomous fine‑tuning of the MLIP models.

Develop workflows and user interfaces to make these workflows easily usable and accessible via the AiiDAlab platform.

Qualifications

PhD degree in computational condensed‑matter physics or a relevant discipline (chemistry or materials science).

Experience with the development, implementation and application of atomistic simulation methods.

Programming skills in Python.

Experience with parallel computing using HPCs.

Prior experience with density functional theory.

Strong written and oral communication skills in English.

The ability to work effectively independently and in a team.

Benefits Our institution is based on an interdisciplinary, innovative and dynamic collaboration. You will benefit from systematic training on the job, personal development possibilities and a pronounced vocational training culture. We support you in optimising work and family life or other personal interests with modern employment conditions and on‑site infrastructure.

This position is supported by the NCCR Separations. The employment contract will initially be limited to 2 years, extendable by an additional 2 years upon satisfactory performance.

How to Apply Apply online by

24 May 2026 , including a list of publications and three letters of recommendation for the position as a Postdoctoral Fellow (Index‑Nr. 7300‑27928). For further information, please contact Dr. Iurii Timrov ().

Paul Scherrer Institute, Human Resources Management, Serdal Varol, 5232 Villigen PSI, Switzerland

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