Bringing experiment and theory together can sometimes be a bit of a challenge. Lead by excellent colleagues at UCL, Adam Jackson, Alex Ganose, and David Scanlon, we have bridged one of the many exisiting gaps between the two.
Photoelectron spectroscopy generates valence band spectra, which are directly related to the electronic density of states of a material. Sounds simple, but although the density of states can nowadays be easily calculated using ab initio methods, a number of adjuments are necessary to make the pure theoretical results comparable to the measured spectra. The most crucial one is to apply weightings to the different orbitals based on the photoionisation cross sections. This is usually combined with the application of some level of Gaussian and/or Lorentzian broadening.
Galore is a software package that automates the corrections to the calculated density of states, which previously had to be done in often rather laberous ways. Galore is available on GitHub and any feedback is very welcome! We’ve also published a paper in The Journal of Open Source Software, where you can find more background and details about Galore.