Toward the computational prediction of muon sites and interaction parameters

TL;DR

This paper reviews recent computational methods in quantum chemistry that aim to predict muon sites and interaction parameters in muon spin rotation (SR) experiments, enhancing understanding of muon behavior.

Contribution

It introduces ab initio approaches for predicting muon locations and interactions, addressing key questions in SR experimental analysis.

Findings

Computational methods can estimate muon sites accurately.

Simulation approaches help determine muon-sample interaction parameters.

Recent developments improve the interpretation of SR data.

Abstract

The rapid developments of computational quantum chemistry methods and supercomputing facilities motivate the renewed interest in the analysis of the muon/electron interactions in $\mu$SR experiments with \emph{ab initio} approaches. Modern simulation methods seem to be able to provide the answers to the frequently asked questions of many $\mu$SR experiments: where is the muon? Is it a passive probe? What are the interaction parameters governing the muon-sample interaction? In this review we describe some of the approaches used to provide quantitative estimations of the aforementioned quantities and we provide the reader with a short discussion on the current developments in this field.