DFT+mu: a quantum toolkit

Muon spectroscopy is a mainstream technique in condensed matter
physics. However, questions are still raised by our lack of knowledge of
the site of the stopped muon and the influence that the muon-probe has
on its local environment. It has recently become possible to accurately
calculate many of these properties using density functional theory, a
powerful computational technique widely used in condensed matter
physics. In pioneering work over the last three years we have developed
these methods to the point of deployment. However, one element
remains unsolved: how to model the quantum mechanical aspects of the
muon's interaction. This project will address this problem using a range
of DFT-based approaches in order to develop a toolkit that can be made
available for the scientific community. An output from this project
will be a computer program for analyzing quantum effects at muon sites,
intended for the STFC-ISIS muon user community. This will incorporate the
new methods and routines developed in this work, along with additional
functionality for all aspects of muon site analysis. We will apply the
methods to a range of scientific problems of high current interest, based
on successful, ongoing experimental projects.