Stuttgart 2012 – wissenschaftliches Programm

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A: Fachverband Atomphysik

A 2: Atomic systems in external fields I

A 2.5: Vortrag

Montag, 12. März 2012, 11:30–11:45, V57.05

Decay of hollow states in time-dependent density functional theory — •Varun Kapoor and Dieter Bauer — Institut für Physik, Wismarsche Str. 43-45, Universität Rostock, Rostock-18051, Germany

Hollow or multiply excited states are inaccessible in time dependent density functional theory (TDDFT) using adiabatic Kohn-Sham potentials. We determine the exact Kohn Sham (KS) potential for doubly excited states in an exactly solvable model Helium atom . The exact single-particle density corresponds to the energetically lowest quasi-stationary state in the exact KS potential. We describe how this exact potential controls the decay by a barrier whose origin is traced back to phase of the exact KS orbital. The potential controls the barrier height and width in order for the density to tunnel out and decay with the same rate as the doubly excited state in the ab initio time-dependent Schrödinger calculation. Instead, adiabatic KS potentials only show direct photoionization but no autoionization. A frequency-dependent linear response kernel would be necessary in order to capture the decay of autoionizing states.