The Muon Spectroscopy Computational Project

This is the page of the Muon Spectroscopy Computational project, a project aimed at developing software and methods to help experimental scientists, in the field of muon spectroscopy, understand and better interpret their results with the help of state-of-the-art computational techniques.

The project is a joint collaboration of the UKRI Scientific Computing Department and the ISIS Muon Group, which provides the funding. More information about the people involved can be found here.

The project’s aim is to provide support and software to address the following outstanding problems in muon spectroscopy:

• Identification of the muon stopping site in different classes of commonly studied systems by means of simulations of appropriate level of accuracy (unperturbed electrostatic potential, tight binding, density functional theory);

• Estimation of quantum effects involving the muon and their effect on stopping site stability and spectral dynamics;

• Prediction of frequencies and probabilities of transition between energy levels of muonic atoms. This is a tool that helps with the interpretation of muonic X-ray spectra for elemental analysis.

• Integration of multiple computational tools to create a simplified pipeline from low level theory to experiment simulation.

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