MuFinder: A program to determine and analyse muon stopping sites

Abstract

Significant progress has recently been made in calculating muon stopping sites using density functional theory. The technique aims to address two of the most common criticisms of the muon-spin spectroscopy (μ+SR) technique, namely, where in the sample does the muon stop, and what is its effect on its local environment. We have designed and developed a program called MuFinder that enables users to carry out these calculations through a simple graphical user interface (GUI). The procedure for calculating muon sites by generating initial muon positions, relaxing the structures, and then clustering and analysing the resulting candidate sites, can be done entirely within the GUI. The local magnetic field at the muon site can also be computed, allowing the connection between the muon sites obtained and experiment to be made. MuFinder will make these computations significantly more accessible to non-experts and help to establish muon site calculations as a routine part of μ+SR experiments. Program summaryProgram Title: MuFinderCPC Library link to program files:https://doi.org/10.17632/pwwt7p9hv8.1Developer's repository link:https://gitlab.com/BenHuddart/mufinderLicensing provisions: GPLv3Programming language: PythonNature of problem: To automate the process of calculating muon stopping sites using density functional theory, thereby making these calculations accessible to non-experts.Solution method: A Python-based graphical user interface (GUI) through which users can calculate muon stopping sites using the structural relaxation method. The program makes use of newly-developed algorithms for generating candidate initial muon positions and for clustering muon positions obtained from the structural relaxations. Analysis of the muon sites, including calculation of the local dipolar magnetic field, is also possible within the GUI.