Join a new Swiss research project focused on designing, training, and applying advanced machine-learning models for electronic-structure theory. Work at the intersection of machine learning, quantum-mechanical simulations, and scientific software to develop scalable models that predict electronic properties of materials with high accuracy. You will be based at the Paul Scherrer Institute (PSI) and collaborate closely with EPFL, with opportunities for training, coursework, and teaching as part of the doctoral program.
Your tasks
- Co-develop transferable electronic-structure machine-learning (e-ML) models, focusing on design, training, computational efficiency, transferability, and predictive accuracy across various materials systems
- Generate and curate high-quality electronic-structure datasets using automated, reproducible AiiDA-based workflows for model training and benchmarking
- Validate and benchmark model performance for advanced materials properties beyond standard band structures and charge densities, such as electron–phonon coupling and properties related to Berry phases
- Explore the development of transferable foundation models for materials applicable across the periodic table
- Contribute to robust, reusable, and efficient open-source software and workflows, integrating machine-learning frameworks with established electronic-structure codes
What you bring
- Master’s degree (or near completion) in physics, materials science, chemistry, engineering, or a closely related field
- Experience using density functional theory (DFT) for research or projects, and/or experience developing machine-learning models applied to materials
- Working knowledge of Python for scientific computing and data analysis
- Comfortable communicating research ideas and results in English, both in writing and speaking
- Interest in quantum simulations, modern machine-learning models, developing new computational methods, and materials modeling
- Ability to work independently and collaboratively in an interdisciplinary environment
- Motivation to learn and develop new skills as part of the project
What we offer
- Full research position at PSI with close collaboration with EPFL
- Enrollment in the doctoral program in Materials Science and Engineering at EPFL, including coursework and possible teaching duties
- Systematic training on the job and strong support for personal development
- Inclusive, diverse, and dynamic research environment
- Support for work-life balance with modern employment conditions and on-site infrastructure
- Results from your research will be published in peer-reviewed journals and presented at international conferences
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Über uns
The Paul Scherrer Institute (PSI) is Switzerland’s largest research institute for natural and engineering sciences, leading innovative research in future technologies, energy, climate, and health. PSI values training and diversity, with about a quarter of its staff in training roles, and offers a collaborative, interdisciplinary environment for scientific discovery.
Das Team
You will work in the Materials Software and Data Group at PSI, led by Dr Giovanni Pizzi, in close partnership with Prof Dr Michele Ceriotti’s group at EPFL. The team values diversity and collaboration and actively supports the growth of early-career researchers.