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The interaction of energetic ions with the electronic and ionic system oftarget materials is an interesting but challenging multi-scale problem andunderstanding of the early stages after impact of heavy, initially charged ionsis particularly poor. At the same time, energy deposition during these earlystages determines later formation of damage cascades. We address themulti-scale character by combining real-time time-dependent density functionaltheory for electron dynamics with molecular dynamics simulations of damagecascades. Our first-principles simulations prove that core electrons affectelectronic stopping and have an unexpected influence on the charge state of theprojectile. We show that this effect is absent for light projectiles, butdominates the stopping physics for heavy projectiles. By parameterizing aninelastic energy loss friction term in the molecular dynamics simulations usingour first-principles results, we also show a qualitative influence ofelectronic stopping physics on radiation-damage cascades.

Multi-scale simulations of electron and ion dynamics in self-irradiated silicon