Electron scattering in time-dependent density functional theory

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 on...

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Bibliographic Details
Published in:The European physical journal. B, Condensed matter physics Condensed matter physics, 2018-06, Vol.91 (6), p.1-9, Article 96
Main Authors: Lacombe, Lionel, Suzuki, Yasumitsu, Watanabe, Kazuyuki, Maitra, Neepa T.
Format: Article
Language:English
Subjects:
Adiabatic flow
Analysis
Asymptotic properties
Complex Systems
Condensed Matter Physics
Density functional theory
Electrons
Fluid- and Aerodynamics
Physics
Physics and Astronomy
Reflection
Regular Article
Scattering
Solid State Physics
Time dependence
Topical issue: Special issue in honor of Hardy Gross
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Summary: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.
ISSN:1434-6028
1434-6036
DOI:10.1140/epjb/e2018-90101-2