Electron localisation in static and time-dependent one-dimensional model systems. (17th January 2018)

• Record Type: Journal Article
• Authors: Durrant, T R; Hodgson, M J P; Ramsden, J D; Godby, R W
• Is Part Of: Journal of physics. Volume 30:Number 6(2018)
• Publication Date: 2018-01-17
• Subjects: condensed matter -- electron localization -- ab initio calculations; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/aaa4cd
• Languages: English
• ISSNs: 0953-8984

Abstract

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.