MuFinder: A program to determine and analyse muon stopping sites
نویسندگان
چکیده
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 muon-spin spectroscopy ($\mu^+$SR) technique, namely, where sample does stop, and what is its effect on local environment. We have designed developed a program called MuFinder that enables users carry out these calculations through simple graphical user interface (GUI). procedure for by generating initial positions, relaxing structures, then clustering analysing resulting candidate sites, can be done entirely within GUI. magnetic field at site also computed, allowing connection between obtained experiment made. will make computations significantly more accessible non-experts help establish as routine part $\mu^+$SR experiments.
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ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2022
ISSN: ['1879-2944', '0010-4655']
DOI: https://doi.org/10.1016/j.cpc.2022.108488