Electron scattering in time-dependent density functional theory

Lionel Lacombe, Yasumitsu Suzuki, Kazuyuki Watanabe, Neepa T. Maitra

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

It was recently shown [Suzuki et al., Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory (TDDFT) are crucial for accurately capturing time-resolved dynamics of electron scattering in a model one-dimensional system. Approximate functionals used today miss these structures and consequently underestimate the scattering probability. The dynamics can vary significantly depending on the choice of the initial Kohn-Sham state, and, with a judicious choice, a recently-proposed non-adiabatic approximation provides extremely accurate dynamics on approach to the target but this ultimately also fails to capture reflection accurately. Here we provide more details, using a model of electron-He+ as illustration, in both the inelastic and elastic regimes. In the elastic case, the time-resolved picture is contrasted with the time-independent picture of scattering, where the linear response theory of TDDFT can be used to extract transmission and reflection coefficients. Although the exact functional yields identical scattering probabilities when used in this way as it does in the time-resolved picture, we show that the currently-available approximate functionals do not, even when they have the correct asymptotic behavior.

Original languageEnglish (US)
Article number96
JournalEuropean Physical Journal B
Volume91
Issue number6
DOIs
StatePublished - Jun 1 2018
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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