Dresden 2014 – scientific programme

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O: Fachverband Oberflächenphysik

O 69: Focussed Session: Towards a Quantitative Understanding of Complex Adsorption Structures: Surface Science goes Organic II

O 69.6: Talk

Thursday, April 3, 2014, 12:15–12:30, HSZ 01

Time-resolved simulation of angular resolved photoemission — •Matthias Dauth and Stephan Kümmel — University of Bayreuth, Germany

We present an approach for calculating angular resolved photoemission spectra (ARPES) by explicit simulation of the photoemission process in real-time. This allows us to go beyond the frequently employed molecular-orbital and eigenvalue-based interpretation of photoemission. In the latter, electrons are assumed to be emitted from single particle orbitals and final states are implictly assumed to be plane waves. Our approach lifts these approximations. We use the framework of time dependent density functional theory to propagate the electronic system under the influence of an external ionizing laser field. Electron interaction and dynamical effects such as internal relaxation are thus explictly taken into account. We simulate the energy and angular resolved photoelectron detection by evaluating the kinetic energy spectrum of the outgoing time-dependent electron density. The dynamic ionization process is analyzed in detail and compared to results that are obtained from the molecular orbital picture in combination with the plane wave approximation.