PhD Student in Quantum-Mechanical Simulations of Muons in Materials

Project Overview

This initiative integrates first-principles simulations based on density functional theory (DFT) with the establishment of automated and reusable computational workflows for muon studies in materials.

The primary objective is to develop and apply advanced first-principles methodologies to ascertain muon stopping sites and the associated muon-induced effects in materials, while explicitly considering the quantum nature of the muon. You will build upon current DFT workflows for simulations, extending existing methodologies beyond classical frameworks by incorporating quantum effects and modern data-driven techniques.

Key Responsibilities

• Conduct DFT-based calculations for muon stopping sites and migration pathways, including performing nudged elastic band (NEB) calculations.
• Explore quantum treatments of the muon through path-integral molecular dynamics (PIMD) and/or the stochastic self-consistent harmonic approximation (SSCHA).
• Investigate machine-learned interatomic potentials (MLIPs) to accurately capture muon-material interactions, facilitating cost-effective simulations.
• Potentially leverage generative AI approaches to predict favorable muon stopping sites.
• Translate methodologies into robust, reusable, and user-friendly workflows, promoting their use within the broader µSR and materials-science communities, including contributions to AiiDA-based workflows and graphical interfaces.

Candidate Profile

The ideal candidate possesses a strong motivation with a background in computational materials science or condensed-matter physics, coupled with a genuine interest in developing and implementing advanced simulation methods.

Essential Qualifications:

• Master's degree (or nearing completion) in physics, materials science, chemistry, engineering, or a closely related field.
• Hands-on experience utilizing density functional theory (DFT) for research or projects.
• Proficient knowledge of Python for scientific computing and data analysis.
• Effective communication skills in English, both written and verbal.
• Enthusiasm for quantum simulations, materials modeling, and/or the development of new computational methods.

Collaboration and Development

You will be based at the Paul Scherrer Institute (PSI) within the "Materials Software and Data" group led by Dr. Giovanni Pizzi, collaborating closely with Prof. Dr. Titus Neupert at the University of Zürich (UZH), and Prof. Dr. Nicola Spaldin at ETH Zürich. You will be enrolled in the doctoral program in Materials Science, which includes coursework at ETH Zürich and may include teaching responsibilities. The results achieved during the PhD are anticipated to be published in peer-reviewed journals and presented at international conferences.

We are committed to fostering a diverse research team and particularly encourage applications from under-represented groups.

What We Offer

Our institution promotes interdisciplinary, innovative, and dynamic collaboration. You will benefit from systematic on-the-job training, alongside opportunities for personal development and a strong vocational training culture. We aim to support a healthy work-life balance with modern employment conditions and comprehensive on-site infrastructure.