Postdoctoral Fellow

High-throughput materials discovery using the AiiDA computational infrastructure

Your tasks

This job opening provides the opportunity to join an exciting and very driven international team at the forefront of research in the field of materials discovery and design, enabled by AiiDA (, an open-source python framework for reproducible workflow management. The candidates will join the scientific group at PSI under the supervision of Dr Giovanni Pizzi, collaborating with groups around the world (at universities, research institutes, and companies) where AiiDA and its plugins are developed and used to enable the discovery of next-generation materials.

The successful candidate will be in charge of setting up and maintaining large scale materials discovery projects based on a fully automated and robust computational infrastructure. This will involve improving existing AiiDA workflows (error handling, fixing bugs, improving protocols, …) and writing new ones to calculate properties of interest to extend the Materials Cloud three-dimensional crystals database (MC3D). The goal is to build a sustainable and well-documented infrastructure for generating an extensive database of materials properties that can seamlessly be integrated with the available frontend sections on the Materials Cloud ( 

The position is funded by the NCCR MARVEL (, a large project on computational design and discovery of novel materials, where Dr Pizzi’s group is leading the pillar on digital infrastructure and data. The candidate will be expected to collaborate with other partners in the MARVEL project, including the Swiss Supercomputer Center CSCS (Lugano), EPFL (Lausanne), Empa (Zürich), as well as with other groups within PSI. Moreover, they will have the opportunity to network with current and former members of the well-established MARVEL community, as well as with colleagues in the group and in the laboratory funded by other projects with strong synergies with MARVEL, such as the FISH4DIET project (focusing on the study of the Fermi surfaces of metals and of related properties using high-throughput firstprinciples methods) and the open-research data project PREMISE project (focusing on defining standard metadata and protocols to make materials-science data from simulations and experiments easily interoperable). The full list of projects in the laboratory can be found here:

The tasks for the position will also involve:
  • Management and coordination of scientific research projects on high-throughput materials discovery (setting up the projects, writing the workflows, running the simulations, writing scientific papers)
  • Maintenance and documentation of the existing computational pipelines for generating the databases published on Materials Cloud, in particular MC3D and MC2D
  • Support for the research community by maintaining and developing relevant plugins (such as the AiiDA-Quantum ESPRESSO plugin) that are both well-tested and user-friendly
  • Support in the development of graphical frontends to facilitate running new simulations, e.g. via AiiDAlab (

Your profile

Candidates are sought with a background in the physical sciences or engineering, alongside strong organization skills and a passion for writing open-source tools that can be used by a broad audience of users and researchers. Candidates are expected to show an excellent work ethic and to feel at home working in teams.

  • PhD degree in the physical sciences (e.g. physics, chemistry, or materials science/engineering)
  • Good Python programming skills
  • Experience in running simulations on HPC facilities, preferably using software to manage high-throughput simulations
  • Strong motivation for materials science and discovery

Desirable (but not required) skills include:
  • Using software development tools, especially in the Python ecosystem (VCS - git, testing, formatting tools, continuous integration,…)
  • Experience with managing large amounts of data
  • Developing complex (automated) computational tools for running simulations at scale

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. 

Your employment contract is limited to 2, possibly renewable upon mutual interest up to 4 years depending on future funding decisions.

For further information, please contact Dr Giovanni Pizzi, phone +41 56 310 58 24.

Please submit your application online by 10 December 2023 (including list of publications and addresses of referees) for the position as a Postdoctoral Fellow (index no. 7301-00).

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