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Molecular motion at metallic surfaces is affected by nonadiabatic effects andelectron-phonon coupling. The ensuing energy dissipation and dynamical steeringeffects are not captured by classical molecular dynamics simulations, but canbe described with the molecular dynamics with electronic friction method andlinear response calculations based on density functional theory. Herein, wepresent an implementation of electron-phonon response based on an all-electronnumeric atomic orbital description in the electronic structure code FHI-aims.After providing details of the underlying approximations and numericalconsiderations, we present significant scalability and performance improvementsof the new code compared to a previous implementation [Phys. Rev. B 94, 115432(2016)]. We compare convergence behaviour and results of our simulations forexemplary systems such as CO on Cu(100), H$_2$ adsorption on Cu(111), and CO onRu(0001) against existing plane wave implementations. We find that ourall-electron calculations exhibit faster and more monotonic convergencebehaviour than conventional plane-wave-based electron-phonon calculations. Ourfindings suggest that many electron-phonon linewidth calculations in literaturemay be underconverged. Finally, we showcase the capabilities of the new code bystudying the contribution of interband and intraband excitations to vibrationallinewidth broadening of aperiodic motion in previously unfeasibly largeperiodic surface models.

Ab initio calculation of electron-phonon linewidths and molecular  dynamics with electronic friction at metal surfaces with numeric  atom-centered orbitals