PERTURBO: An open-source software for the accelerated discovery of electron scattering and dynamical processes in materials

Solid-state technologies critically depend on charge carrier dynamics. Electrons are scattered by other quasiparticles and excitations present in the material (e.g., phonons, defects, and photons). Computing the rate of these scattering processes and their impact on carrier dynamics requires novel parallel algorithms with extensive memory requirements.

Our group is developing a software platform that enables the study of a range of scattering processes on the same footing and within an ab initio framework. The goal is to provide modular tools for computing carrier scattering, transport, and dynamics, and rapidly prototype novel algorithms and methods to tackle new physical problems.

We present the implementation of the electron-phonon (e-ph) and electron-defect (e-d) scattering modules of PERTURBO. We compare two methods implemented for the interpolation of e-ph coupling matrix elements, one based on Wannier functions and one we recently developed based on atomic orbitals (AOs). The AO-based method is particularly suitable for structurally complex materials, surfaces, interfaces and supercells containing defects, and will be shown through case studies. We discuss the workflow to obtain the e-ph and e-d scattering relaxation times and the calculation of the carrier mobility.