2015/05/31 by T. R. Durrant, Thomas R. Durrant, M. J. P. Hodgson +2
Engineering · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic orbital #Electric field #Electron #Function (biology) #Mathematics #Molecular Junctions and Nanostructures #Particle (ecology) #Physics #Quantum and electron transport phenomena #Quantum mechanics #Signature (topology) #Statistical physics #Wave function #cond-mat.mes-hall
paper · pdf · doi:10.1088/1361-648x/aaa4cd
published as Journal of Physics: Condensed Matter 30 065901 (2018) · 7 pages, 4 figures
openalex publication_date 2018/01/03 · arxiv created 2018/02/06 · arxiv updated 2021/01/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.