turboEELS -- A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory

TL;DR

turboEELS is an open-source software tool implementing the Liouville-Lanczos approach within time-dependent density-functional theory to efficiently simulate electron energy loss and inelastic X-ray scattering spectra in periodic solids.

Contribution

It introduces turboEELS, a new, optimized, and parallelized code for simulating spectra using a novel theoretical approach within density-functional perturbation theory.

Findings

Efficient simulation of spectra in periodic solids.

Open-source implementation integrated with Quantum ESPRESSO.

Optimized for various computational platforms.

Abstract

We introduce turboEELS, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate electron energy loss and inelastic X-ray scattering spectra in periodic solids. turboEELS is open-source software distributed under the terms of the GPL as a component of Quantum ESPRESSO. As with other components, turboEELS is optimized to run on a variety of different platforms, from laptops to massively parallel architectures, using native mathematical libraries (LAPACK and FFTW) and a hierarchy of custom parallelization layers built on top of MPI.