Stephen Blundell - DFT+μ: Putting experimental μSR on a firm theoretical footing

Abstract The development of DFT methods for muon site location [1-2] has led to a revolution in the way in which condensed matter science with muons is now conducted [3]. I will describe why this problem is important, and review some recent highlights of how this new “DFT+μ” technique has led to new understanding of muon-induced distortions in frustrated systems [4], decoherence of quantum information in nuclear spin systems [5], and even resolved an old problem concerning a prototypical antiferromagnet [6]. I will give an outlook on where this field is going and point to some potential future developments. References [1]J. Möller, D. Ceresoli, T. Lancaster, N. Marzari, S. Blundell, Phys. Rev. B, 87, 121108 (2013) [2]F. Bernardini, P. Bonfà, S. Massidda, R. De Renzi, Phys. Rev. B, 87, 115148 (2013) [3]S. Blundell, T. Lancaster, Applied Physics Reviews, 10, (2023) [4]F. Foronda, F. Lang, J. Möller, T. Lancaster, A. Boothroyd, F. Pratt, S. Giblin, D. Prabhakaran, S. Blundell, Phys. Rev. Lett., 114, 017602 (2015) [5]J. Wilkinson, S. Blundell, Phys. Rev. Lett., 125, 087201 (2020) [6]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)