Calculating interaction between a highly charged high-speed ion and a solid surface

A density functional technique for calculating interactions between highly charged ions and solids is presented, and the application of this technique to the simulation of an Ar7+ ion passing through a graphene sheet is demonstrated. The simulation is initiated with electronic states obtained by superimposing the individual electronic states of an ion and a solid. When the ion starts to move, the real-time propagation of all electron wave functions is treated. Also presented is a technique for gradually accelerating an ion up to a targeted velocity in order to minimize electronic excitations in the ion even without interaction with a solid surface. These techniques are suitable for analyzing bombardment of solids by highly charged, high-speed ions.