First-Principles Modeling of Electronic Stopping in Complex Matter under Ion Irradiation.

Electronic stopping refers to the dynamical energy-transfer process to electrons in matter from highly energetic charged particles such as high-velocity protons. We discuss recent progress in theoretical studies of electronic stopping in condensed matter under ion irradiation, focusing on modern electronic structure theory's role in enabling the study of electronic excitation dynamics that result from the energy transfer. In the last few decades, first-principles simulation approaches based on real-time time-dependent density functional theory have greatly advanced the field. While linear response theory is widely used to study electronic stopping processes, especially for simple solids, novel first-principles dynamics approaches now allow us to study chemically complex systems and also yield detailed descriptions of electronic excitations at the molecular scale. Outstanding challenges for further advancement of electronic stopping modeling are also discussed from the viewpoint of electronic structure theory.