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.
| Original language | English |
|---|---|
| Article number | 065901 |
| Number of pages | 6 |
| Journal | Journal of physics : Condensed matter |
| Volume | 30 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - 17 Jan 2018 |
Bibliographical note
© 2018 IOP Publishing Ltd. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details.Keywords
- ab initio calculations
- condensed matter
- electron localization