Hannover 2016 – wissenschaftliches Programm
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A: Fachverband Atomphysik
A 20: Atomic systems in external fields
A 20.3: Poster
Dienstag, 1. März 2016, 16:30–19:00, Empore Lichthof
Using GAS-CI to extract atomic and molecular structure factors for tunneling ionization — •Sebastian Bauch1, Lun Yue2, Henrik Larsson3, Michael Bonitz1, and Lars Bojer Madsen2 — 1Institut für Theoretische Physik und Astrophysik, CAU Kiel, Germany — 2Institute for Physics and Astronomy, Aarhus University, Denmark — 3Institut für Physikalische Chemie, CAU Kiel, Germany
The accurate description of tunneling ionization of many-electron atoms and molecules is a challenging task. The recently formulated weak field asymptotic theory (WFAT) [1] addresses this topic and allows for the calculation of ionization rates of molecules with inclusion of electron correlation. One of its central ingredients is the asymptotic form of the Dyson orbital. Its accurate determination by means of standard tools is in many cases not possible due to the commonly chosen localized basis functions. These offer a highly accurate description close to the nuclei but fail to reproduce the wave function at large distances. In order to circumvent this problem for diatomic molecules, we therefore employ the generalized-active-space configuration interaction (GAS-CI) framework [2] applied within a prolate spheroidal grid [3]. We present the essence of our method and demonstrate its application to H2 and larger systems. The ionization rates for different orientations of the molecule are extracted.
[1] O.I. Tolstikhin, L.B. Madsen, and T. Morishita, PRA 89 013421 (2014) [2] D. Hochstuhl, and M. Bonitz, PRA 86 053424 (2012); S. Bauch, L.K. Sørensen, and L. B. Madsen, PRA 90 062508 (2014) [3] H.R. Larsson, S. Bauch, and M. Bonitz, arXiv:1507.04107 (2015)