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Continuum states from time-dependent density functional theory.

Adam Wasserman1, Neepa T Maitra, Kieron Burke

  • 1Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.

The Journal of Chemical Physics
|April 26, 2005
PubMed
Summary
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This study uses linear response time-dependent density functional theory to analyze electron scattering. The research develops methods for calculating scattering amplitudes and shows improved accuracy for electron-He(+) interactions.

Area of Science:

  • Quantum Chemistry
  • Theoretical Physics
  • Computational Chemistry

Background:

  • Understanding electron scattering is crucial for atomic and molecular physics.
  • Accurate theoretical models are needed to describe interactions with targets capable of electron binding.

Purpose of the Study:

  • To investigate low-lying electronic continuum states of electron-binding targets.
  • To derive methods for extracting scattering amplitudes from linear response calculations.
  • To evaluate the accuracy of theoretical approximations for electron-atom scattering.

Main Methods:

  • Linear response time-dependent density functional theory (LR-TDDFT) was employed.
  • Exact formulas were derived to obtain scattering amplitudes from susceptibility in one dimension.

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  • A single-pole approximation was tested for scattering phase shifts in three dimensions.

    • Main Results:

    • The study successfully derived exact formulas for scattering amplitudes in 1D.
    • The single-pole approximation demonstrated superior accuracy compared to static exchange for singlet electron-He(+) scattering.
    • The research provides a framework for studying electron interactions with specific atomic targets.

    Conclusions:

    • LR-TDDFT is a viable method for studying electronic continuum states.
    • The derived formulas offer a direct route to scattering information.
    • The single-pole approximation shows promise for accurate electron-scattering predictions.