Electron localisation in static and time-dependent one-dimensional model systems
arXiv:1505.07687 · doi:10.1088/1361-648X/aaa4cd
Abstract
Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization 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 our new measure to assess the well-known electron localization 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 localization, but the approximate ELF fails in time-dependent situations, even when the exact Kohn-Sham orbitals are employed.
7 pages, 4 figures
References in corpus (6)
- Localization and delocalization errors in density functional theory and implications for band-gap prediction
- Time-dependent electron localization function
- Exact time-dependent density-functional potentials for strongly correlated tunneling electrons
- Origin of static and dynamic steps in exact Kohn-Sham potentials
- Electron localization function for two-dimensional systems
- The role of electron localization in density functionals