Durrant, TR; Hodgson, MJP; Ramsden, JD; Godby, RW; (2018) Electron localisation in static and time-dependent one-dimensional model systems. Journal of Physics: Condensed Matter , 30 (6) , Article 065901. 10.1088/1361-648X/aaa4cd.

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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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