Non-Adiabatic Ultrafast Electron-Ion Dynamics Near Aluminum Surfaces

Andre Schleife, University of Illinois at Urbana-Champaign

Usage Details

Computational physics and materials research greatly benefit from high-performance computing: Modern first-principles simulations allow insight with unprecedented precision. To accomplish such highly accurate calculations for non-adiabatic ultrafast electron-ion dynamics, as occurs when materials are subject to energetic particle radiation, it is necessary to overcome the Born-Oppenheimer approximation. We explore the feasibility of Ehrenfest molecular dynamics simulations based on real-time time-dependent density functional theory to investigate the behavior of fast ions near surfaces of aluminum. We study the dependence of electronic stopping and secondary-electron emission on the velocity of fast projectiles. From the emerging non-adiabatic electron-ion dynamics we gain unprecedented insight into the materials physics on an atto-second time scale. While large supercells and short time steps require the Blue Waters super computer, this machine is ideal for our code that scales well on hundreds of thousands of cores.