Rostock 2019 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 23: Molecular Theory

MO 23.2: Vortrag

Freitag, 15. März 2019, 11:00–11:15, S HS 001 Biologie

Time-dependent Matrix Product States for the Study of Ultrafast Electron Dynamics in Molecules — •Lars-Hendrik Frahm and Daniela Pfannkuche — I. Institut Für Theoretische Physik, Universität Hamburg, Deutschland

Ultrafast dynamics allow to access the complex mechanisms in molecular systems in a very controlled manner. A complete quantum mechanical description, however, is very challenging due to the usually strong correlation of the electrons and the large number of degrees of freedom. The concept of matrix product states (MPS) is able to reduce the effective number of degrees of freedom and to describe strongly correlated systems efficiently. In this work, we present a newly developed ab-initio method using MPS to study such ultrafast electron dynamics in molecules. We show that the method is able to capture the electron dynamics on a full configurational interaction (CI) level up to a few femtoseconds after ionization. We compare results from our MPS method and the full CI method for two distinct molecules, namely the chain of hydrogen atoms and the water molecule. Further, we apply the method to describe ultrafast charge migration in iodoacetylene, for which CI methods are out of range. We find direct agreement between our results, existing experiments, and the literature.