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

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JournalJournal of physics : Condensed matter
DateAccepted/In press - 3 Jan 2018
DatePublished (current) - 17 Jan 2018
Issue number6
Volume30
Number of pages6
Original languageEnglish

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.

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© 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.

    Research areas

  • ab initio calculations, condensed matter, electron localization

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