Simulation of electron energy loss spectra with the <i>turboEELS</i> and <i>thermo_pw</i> codes

Abstract

For some materials like noble metals, electron energy loss spectra have a complex structure that makes them difficult to analyze without the help of ab initio calculations. Various theoretical approaches can be used for this purpose, among which the time-dependent density functional perturbation theory (TDDFPT) which has been widely used to study plasmons in a number of bulk and surface systems. In the present paper we present a comparison of the results and performance of two different numerical implementations of TDDFPT: the Sternheimer and Liouville-Lanczos methods. The former approach is implemented in the thermo_pw module and the latter one in the turboEELS code of the QUANTUM ESPRESSO package for electronic structure calculations. In the present paper a comparison is made for bulk bismuth, a semimetal, taking into account spin-orbit coupling, as well as for bulk gold, a noble metal. We show that for these two examples, both codes gives identical results and the turboEELS code has a better performance than the thermo_pw code, and point out in which cases the usage of thermo_pw alone or of both codes can be advantageous.