Speaker
Description
Photoemission Tomography has been widely used to study organic molecules adsorbed on metal substrates. Traditionally, the final state was taken as a plane wave in numerical simulations. This formalism has been very successful but discrepancies are also clearly observable, e.g. in the circular dichroism and the photon-energy dependence of the photocurrent.
In this work the Lippmann-Schwinger equation is used for a more accurate description of the final state.
After presenting the theoretical formalism and technical details about its implementation into an ab-initio framework, results are presented for some prototypical small molecule systems including CO and benzene which highlight important differences compared to a plane wave final state description.
