Electron scattering in time-dependent density functional theory

Lionel Lacombe (), Yasumitsu Suzuki (), Kazuyuki Watanabe () and Neepa T. Maitra ()
Additional contact information
Lionel Lacombe: Hunter College and the Graduate Center of the City University of New York
Yasumitsu Suzuki: Tokyo University of Science
Kazuyuki Watanabe: Tokyo University of Science
Neepa T. Maitra: Hunter College and the Graduate Center of the City University of New York

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 6, 1-9

Abstract: 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.

Date: 2018
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/e2018-90101-2 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:91:y:2018:i:6:d:10.1140_epjb_e2018-90101-2

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/e2018-90101-2

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().