Durrant, T. R., Hodgson, M. J.P., Ramsden, J. D. et al. (1 more author) (2018) Electron localisation in static and time-dependent one-dimensional model systems. Journal of physics : Condensed matter. 065901. ISSN 1361-648X
Abstract
The most direct signature of electron localisation is the tendency of an electron in a many-body system to exclude other same-spin electrons from its vicinity. By applying this concept directly to the exact many-body wavefunction, we find that localisation 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 this measure to assess the well-known electron localisation 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 localisation, but the approximate ELF fails in time-dependent situations, even when the exact Kohn-Sham orbitals are employed.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2018 IOP Publishing Ltd. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details. |
Keywords: | ab initio calculations,condensed matter,electron localization |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Depositing User: | Pure (York) |
Date Deposited: | 12 Feb 2018 14:00 |
Last Modified: | 08 Feb 2025 00:27 |
Published Version: | https://doi.org/10.1088/1361-648X/aaa4cd |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1088/1361-648X/aaa4cd |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:127321 |
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