Electron localisation in static and time-dependent one-dimensional model systems

Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can vary considerably between different ground-state systems, a...

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Bibliographic Details
Published in:arXiv.org 2018-02
Main Authors: Durrant, T R, Hodgson, M J P, Ramsden, J D, Godby, R W
Format: Article
Language:English
Subjects:
Density functional theory
Electric fields
Electrons
Localization
One dimensional models
Time dependence
Online Access:Get full text
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Summary:Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can vary considerably between different ground-state systems, and can also be strongly disrupted, as a function of time, when a system is driven by an applied electric field. We use our new measure to assess the well-known electron localization function (ELF), both in its approximate single-particle form (often applied within density-functional theory) and its full many-particle form. The full ELF always gives an excellent description of localization, but the approximate ELF fails in time-dependent situations, even when the exact Kohn-Sham orbitals are employed.
ISSN:2331-8422
DOI:10.48550/arxiv.1505.07687