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 2200 people.

For the Laboratory for Materials Simulations we are looking for two

PhD Students

Your tasks

  • PhD Thesis in Discovery, design, and characterization of novel Na-ion battery cathode materials via high-throughput screening
  • Conduct high-throughput search or computational design of inorganic Nacontaining materials to identify potential cathode candidates for Na-ion batteries
  • Perform detailed characterization of the most promising cathode materials to determine their electrochemical properties and suitability for battery applications
  • Employ advanced computational techniques, including density-functional theory (DFT) with DFT+U+V, to model complex transition-metal compounds and predict their behavior in Na-ion batteries
  • Collaborate with experimental partners at the PSI to validate computational predictions using world-class large-scale facilities
  • Use the electronic-structure package Quantum ESPRESSO and the AiiDA infrastructure for simulations and data analysis
  • Support teaching activities at EPFL or ETH Zurich

Your profile

  • Master degree in physics, materials science, or chemistry, with a focus on numerical simulations
  • Prior experience with computational project work is essential
  • Prior experience with density functional theory is desirable
  • Proficiency in the Python programming language is required
  • Familiarity with other programming languages, particularly Fortran, is a plus
  • Strong written and oral communication skills in English are necessary
  • The ability to work independently and collaborate effectively with both theoretical and experimental partners is essential

We offer

Our institution is based on an interdisciplinary, innovative and dynamic collaboration. You will profit from a 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.

We have two positions available for this advertisement. One position is in collaboration with EPFL and the other with ETH Zurich.

For further information, please contact Dr Iurii Timrov, email

Please submit your application online by 30 June 2024 (including addresses of referees) for the position as a PhD Student (index no. 7300-00).

Paul Scherrer Institut, Human Resources Management, Mariusz Prus, 5232 Villigen PSI, Switzerland