Regensburg 2019 – wissenschaftliches Programm
O 97.7: Vortrag
Freitag, 5. April 2019, 12:00–12:15, H16
Resonant charge transfer and energy dissipation during scattering of H+/Al(111) studied with TDDFT and adiabatic GGA — •Lukas Deuchler, Christopher Makait, and Eckhard Pehlke — Institut für Theoretische Physik und Astrophysik, CAU Kiel, Germany
Ab initio molecular dynamic simulations employing time-dependent density functional theory to describe the electron dynamics combined with Ehrenfest dynamics for the nuclei  within the limitation due to the approximate XC potential facilitate the investigation of resonant charge transfer during ion neutralization and electron-hole pair excitation at surfaces . We have studied the scattering of hyperthermal H+ and H/Al(111) (for which experimental  and theoretical [4,5] results are available for comparison). Simulations have been performed with the code octopus  by A. Rubio et al. Charge and energy transfer and the excitation spectra have been compared for H+ and H impinging on the Al substrate. Tight-binding simulations  with input derived from TDDFT are capable of reproducing the charge transfer dynamics. In-detail analysis of the simulation results allows to pinpoint remaining open questions.
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