A set of Generalised Oscillator Strengths for the simulation of EELS spectra

This deposit contains a tabulated set of generalised oscillator strengths, which are required to compute the double differential cross sections for the inelastic scattering of fast electrons by atoms, i.e. for the simulation of EELS spectra.

These tabulated values are calculated self-consistently within the local density approximation using the exchange correlation potential after Perdew [1]. For this a modified version of a program by Hamann is used [2]. Using this atomic potential the wave function of the ejected free electron is calculated, which is normalised by matching it to spherical Bessel and Neumann functions at large distances from the core [3]. The remaining integral constitutes a spherical Bessel transform. Using the convolution theorem this integral is solved with the fast Fourier transformation routine as done in [4].

An in depth discussion of the methods used in the calculation is under preparation.

The data offered here is in the GOSH format, a file format developed for the distribution of such datasets. The format used to be called GOS5 at the time of the initial upload. A description of the file format as used here is included in the file `gos5.md`, while an up to date version can be found at:

https://gitlab.com/gguzzina/gosh

The code used to compute the GOS is publicly available at:

https://github.com/Br0Fi/goscalc