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