The Paul Scherrer Institute PSI is the largest research institute for natural and engineering sciences within Switzerland. We perform cutting-edge research in the fields of 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. Therefore, about one quarter of our staff are post-docs, post-graduates or apprentices. Altogether, PSI employs 2300 people. 

The “NCCR Separations” (National Centre of Competence in Research on Separation Science) is a large, nationwide Swiss research initiative that launched on 1 May 2026, bringing together leading research groups from across Switzerland. It unites 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

Postdoctoral Fellow “NCCR Separations”

Your tasks

  • Perform high-throughput simulations of materials using Quantum ESPRESSO and AiiDAbased on density-functional theory for the training of machine learning interatomic potentials MLIPs 
  • Develop AiiDA active-learning workflows for autonomous fine-tuning of the MLIPs models 
  • Develop workflows and user interfaces to make these workflows easily usable and accessible via the AiiDAlab platform

Your profile

  • PhD degree in computational condensed-matter physics or a relevant discipline (such as 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

We offer

Our institution is based on an interdisciplinary, innovative and dynamic collaboration. You will profit from systematic training on the job, in addition to personal development possibilities and our pronounced vocational training culture. If you wish to optimally combine work and family life or other personal interests, we are able to support you with our modern employment conditions and the on-site infrastructure. 

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

For further information, please contact Dr Iurii Timrov, e-mail iurii.timrov@psi.ch. 

Please submit your application online by 24 May 2026 including list of publications and 3 letters of recommendation for the position as a Postdoctoral Fellow (Index-Nr. 7300-27928).

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