Berlin 2015 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 56: Frontiers of Electronic Structure Theory: Many-Body Effects on the Nano-Scale IV

O 56.6: Vortrag

Mittwoch, 18. März 2015, 16:30–16:45, MA 004

Calculating photoemission spectra with real-time density-functional theory — •Matthias Dauth and Stephan Kümmel — University of Bayreuth, Germany

Photoemission spectroscopy is one of the primary tools for characterizing molecules and solids. A traditional approach of predicting photoemission signals relies on the interpretation of single-particle eigenvalues, e.g., from Hartree-Fock or Density Functional Theory (DFT). Here we demonstrate that real-time DFT allows for going beyond this static picture. We calculate photoemission signals dynamically and estimate ionization cross sections. We first investigate gas phase spectra, in which an ensemble of molecules with random orientation is probed. However, our approach in particular also allows for calculating angular resolved signals, i.e., we can track the ejected electron distribution with respect to a fixed light polarization. Furthermore, no a priori assumptions about the final state of the outgoing electrons need to be made, but the final state emerges naturally from the calculation. Thus, real-time DFT emerges as a powerful tool for the dynamical first-principles prediction of photoemission processes.