Electron-hole pair creation by atoms incident on a metal surface

Electron-hole pair creation by an adsorbate incident on a metal surface is described using $\mathit{\text{ab}}\mathit{\text{initio}}$ methods. The approach starts with standard first principles electronic structure theory, and proceeds to combine classical, quantum oscillator and time dependent density functional methods to provide a consistent description of the non-adiabatic energy transfer from adsorbate to substrate. Of particular interest is the conservation of the total energy at each level of approximation, and the importance of a spin transition as a function of the adsorbate/surface separation. Results are presented and discussed for H and D atoms incident on the Cu(111) surface.