Real-time real-space density functional theory calculations of electron scattering in materials

Abstract

Density functional theory is utilized in real-time, real-space simulations of LEED measurements and attosecond electron scattering. For LEED measurements, we find that our simulation results agree well with experimental data and other theoretical approaches. For attosecond electron scattering, we find that the wavefunction of the scattered electron is not signficantly changed by the scattering process, and the measured electron density seems to be related to the initial form of the wave-packet. However, further investigation is needed to confirm these results for different choices of initial form.