PhD Student in Quantum-Mechanical Simulations of Muons in Materials

About the Institute

The Paul Scherrer Institute (PSI) is Switzerland’s largest research institute for natural and engineering sciences, conducting cutting‑edge research in future technologies, energy and climate, health innovation, and fundamentals of nature.

Muoniverse is a Swiss National Centre of Competence in Research (NCCR) dedicated to advancing muon science across particle physics, quantum materials, and applications ranging from energy research to cultural heritage. It brings together 30 research teams from universities, research institutions, and museums in a highly collaborative network.

PhD Student in Quantum‑Mechanical Simulations of Muons in Materials (Index‑‑07). The role is part of the Materials Software and Data Group, led by Dr Giovanni Pizzi, and involves collaboration with Prof Dr Titus Neupert at UZH and Prof Dr Nicola Spaldin at ETH Zürich as part of the doctoral program in Materials Science.

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This project combines first‑principles simulations based on density functional theory (DFT) with the development of automated and reusable computational workflows for muon studies in materials.

The goal is to develop and apply advanced first‑principles methodologies to determine muon stopping sites and muon‑induced effects in materials, explicitly accounting for the quantum nature of the muon.

Starting with DFT‑based calculations of muon stopping sites and migration pathways, including nudged elastic band (NEB) calculations, you will explore quantum treatments of the muon using approaches such as path‑integral molecular dynamics (PIMD) and/or the stochastic self‑consistent harmonic approximation (SSCHA). You may also investigate machine‑learned interatomic potentials (MLIPs) and, depending on interests, generative AI approaches to predict favourable muon stopping sites.

Training will be provided.

A key component is translating these methods into robust, reusable, user‑friendly workflows, enabling their adoption by the broader µSR and materials‑science communities. This includes contributing to and extending existing AiiDA‑based workflows and graphical interfaces (e.g. AiiDAlab Quantum ESPRESSO applications) for automated muon simulations and analysis.

• 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.
• 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, materials modelling, and/or developing new computational methods.

• Background in computational materials science or condensed‑matter physics.
• Ability to work independently and enjoy interdisciplinary collaboration.
• Motivation to combine methodological development with real scientific applications.

• Interdisciplinary, innovative, and dynamic collaboration environment.
• Systematic training and personal development opportunities.
• Modern employment conditions and on‑site infrastructure to support work‑family balance.

Muoniverse is committed to promoting equal opportunities and diversity in science. It actively works towards a diverse scientific community and an inclusive work environment. We particularly encourage applications from members of under‑represented groups.

Dr Giovanni Pizzi, e‑mail: giovanni.pizzi.