Job Description

PhD Student in Electronic-Structure Machine Learning for Materials

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.

This PhD project is part of the new Swiss project “Learning the electrons: Design, training and application of a general model of the electronic structure of matter”, which aims to develop next-generation machine-learning models for electronic-structure theory. Building on recent advances in machine-learned interatomic potentials and electronic-structure simulations, the project seeks to create transferable and scalable models capable of predicting not only energies and forces, but also advanced electronic properties of materials with high accuracy and efficiency.

The project combines developments in machine learning, quantum-mechanical simulations, and scientific software infrastructure, and is jointly led by Dr Giovanni Pizzi PSI and Prof Dr Michele Ceriotti EPFL. The goal is to develop and apply machine-learning approaches that provide an explicit representation of the electronic structure of materials, enabling the prediction of advanced electronic properties beyond standard interatomic potentials. Building on state-of-the-art electronic-structure methods and modern ML architectures, the project will investigate the design, training, and validation of transferable electronic-ML e-ML models across a broad range of materials systems, including approaches based on transferable foundation models for materials and large-scale ML architectures applicable across the periodic table.

For the Materials Software and Data Group in the Laboratory for Materials Simulations of the PSI Center for Scientific Computing, Theory and Data we are looking for a

Your tasks

Contribute to the co-development of transferable e-ML models, investigating the interplay between model design, training strategies, computational efficiency, transferability, and predictive accuracy across a broad range of materials systems
Generate and curate high-quality electronic-structure datasets using automated and reproducible AiiDA-based workflows for model training and benchmarking
Validate and benchmark the predictive performance of the models for advanced materials properties beyond standard band structures and charge densities, including electron–phonon coupling and operators and observables related to Berry phases and other electronic-structure quantities
Explore the development of transferable foundation models for materials applicable across the periodic table
Contribute to the development of robust, reusable, and efficient open-source software and workflows, integrating machine-learning frameworks with established electronic-structure codes

Your profile

We are looking for a highly motivated candidate with a background in computational materials science or condensed-matter physics, and a keen interest in developing and applying advanced simulation methods and implementing them in workflows. You have experience working independently but also enjoy working in an interdisciplinary and collaborative environment and are eager to combine methodological development with real scientific applications. We do not expect candidates to be experts in all techniques at the start of the PhD; training and learning will be an integral part of the project.

Requirements for candidates include:

Master’s degree (or close to completion) in physics, materials science, chemistry, engineering, or a closely related field
Hands-on experience using density functional theory DFT for research or projects, and/or experience in the development of machine-learning ML 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 in conversation
Interest in quantum simulations, modern machine-learning models, the development of new computational methods, and/or materials modeling

You will be fully based at the Paul Scherrer Institute PSI in the Materials Software and Data group of Dr Giovanni Pizzi, and work in close collaboration with the group of Prof Dr Michele Ceriotti at EPFL. You will be enrolled in the doctoral program in Materials Science and Engineering EDMX at EPFL. The doctoral studies include coursework at EPFL and may involve teaching duties. Results obtained during the PhD are expected to be published in peer-reviewed journals and presented at international conferences.

We are convinced that our research team functions best when it is maximally diverse, and we particularly encourage applications from members of under-represented groups.

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.

For further information, please contact Dr Giovanni Pizzi, e-mail giovanni.pizzi@psi.ch.

Please submit your application online by 21 June 2026 including a one-page cover letter summarizing your interest in the position and how your background prepares you for this role, your CV, transcript of records, and contact details for two referees for the position as a PhD Student in Electronic-Structure Machine Learning for Materials (Index-Nr. 7301-28526).

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

www.psi.ch

About PSI Paul Scherrer Institut

The Paul Scherrer Institute PSI develops, builds and operates large, complex research facilities and makes them available to the national and international research community. The institute's own key research priorities are in the fields of future technologies, energy and climate, health innovation and fundamentals of nature. 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, thus being the largest research institute in Switzerland. The annual budget amounts to approximately CHF 400 million. PSI is part of the ETH Domain, with the other members being the two Swiss Federal Institutes of Technology, ETH Zurich and EPFL Lausanne, as well as Eawag (Swiss Federal Institute of Aquatic Science and Technology), Empa (Swiss Federal Laboratories for Materials Science and Technology) and WSL (Swiss Federal Institute for Forest, Snow and Landscape Research).

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Industry

Biotech & Life Sciences

Company Size

1,001-5,000 employees

Headquarters

Villigen PSI, CH

Year Founded

1988

Website

psi.ch

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