Pietro Bonfa' - Ab initio quantum analysis of tricky muon spin rotation and relaxation experiments

Abstract I will present an overview of the recently developed methods [1-3] for the prediction of muon spin rotation and relaxation (μSR) polarization functions in solids, based on density functional theory, molecular dynamics, and various approximate methods for the inclusion of quantum effects in muon’s motion. The role of the computational level of theory (exchange and correlation functional, zero point motion, anharmonicity, diffusion paths for the muon) will be discussed by showing how the accuracy of the calculated polarization function is systematically improved by refining both the electronic ground state and the details of muons’ dynamics. This, in turn, allows for the understanding of interesting and puzzling experimental results in various fields where μSR is applied. Finally, I will address the challenges that arise when incorporating these methods into automated workflows. References [1]S. Blundell, T. Lancaster, Applied Physics Reviews, 10, (2023) [2]P. Bonfà, J. Frassineti, J. Wilkinson, G. Prando, M. Isah, C. Wang, T. Spina, B. Joseph, V. Mitrović, R. De Renzi, S. Blundell, S. Sanna, Phys. Rev. Lett., 129, 097205 (2022) [3]P. Bonfà, I. Onuorah, F. Lang, I. Timrov, L. Monacelli, C. Wang, X. Sun, O. Petracic, G. Pizzi, N. Marzari, S. Blundell, R. De Renzi, Phys. Rev. Lett., 132, 046701 (2024)