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

T. R. Durrant, M. J.P. Hodgson, J. D. Ramsden, R. W. Godby

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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.

Original languageEnglish
Article number065901
Number of pages6
JournalJournal of physics : Condensed matter
Issue number6
Publication statusPublished - 17 Jan 2018

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  • ab initio calculations
  • condensed matter
  • electron localization

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