An improved model of interatomic forces for large simulations of metals containing excited electrons

摘要: We derive a form for the non-conservative damping forces on metal ions due to their interactions with electrons, and present result in second-moment tight-binding approximation suitable direct efficient inclusion large-scale molecular dynamics simulation. demonstrate that this accurately captures direction, velocity, temperature local atomic environment dependence of non-adiabatic force quantum mechanical simulations which electronic stopping is calculated. No previous empirical able reproduce rich behaviour.