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Accurate atomistic first-principles calculations of electronic stopping

We show that atomistic ﬁrst-principles calculations based on real-time propagation within time-dependent density functional theory are capable of accurately describing electronic stopping of light projectile atoms in metal hosts over a wide range of projectile velocities. In particular, we employ a plane-wave pseudopotential scheme to solve time-dependent Kohn-Sham equations for representative systems of H and He projectiles in crystalline aluminum. This approach to simulate non-adiabatic electron-ion interaction provides an accurate framework that allows for quantitative comparison with experiment without introducing ad-hoc parameters such as effective charges, or assumptions about the dielectric function. Our work clearly shows that this atomistic ﬁrst-principles description of electronic stopping is able to disentangle contributions due to tightly bound semicore electrons and geometric aspects of the stopping geometry (channeling vs. off-channeling) in a wide range of projectile velocities.