Decay of hollow states in time-dependent density functional theory
Creators
- 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
Identifiers
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)
INIS
- Country of Publication
- Germany
- Country of Input or Organization
- Germany
- INIS RN
- 44105988
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- ADIABATIC APPROXIMATION; ATOMS; AUTOIONIZATION; DE-EXCITATION; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; EXCITED STATES; FREQUENCY DEPENDENCE; HELIUM; PHOTOIONIZATION; PHOTON-ATOM COLLISIONS; POTENTIALS; TIME DEPENDENCE; TUNNEL EFFECT
- Descriptors DEC
- APPROXIMATIONS; ATOM COLLISIONS; CALCULATION METHODS; COLLISIONS; ELEMENTS; ENERGY LEVELS; ENERGY-LEVEL TRANSITIONS; FLUIDS; GASES; IONIZATION; NONMETALS; PHOTON COLLISIONS; RARE GASES; VARIATIONAL METHODS
Optional Information
- Notes
- Session: A 2.5 Mo 11:30; No further information available