Published 2012 | Version v1
Journal article

Decay of hollow states in time-dependent density functional theory

  • 1. Institut fuer Physik, Wismarsche Str. 43-45, Universitaet Rostock, Rostock-18051 (Germany)

Description

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 Schroedinger 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.

Additional details

Publishing Information

Journal Title
Verhandlungen der Deutschen Physikalischen Gesellschaft
Journal Issue
Stuttgart 2012 issue
Series
Also available as printed version: Verhandlungen der Deutschen Physikalischen Gesellschaft v. 47(2)
Journal Page Range
[1 p.]
ISSN
0420-0195
CODEN
VDPEAZ

Conference

Title
2012 Spring meeting of the section AMOP (SAMOP) with the divisions atomic physics, extraterrestrial physics, mass spectromety, molecular physics, plasma physics, quantum optics and photonics, short time-scale physics
Dates
12-16 Mar 2012
Place
Stuttgart (Germany)

Optional Information

Notes
Session: A 2.5 Mo 11:30; No further information available