Time-dependent electron localization function
Chemical Physics
2007-05-23 v2 Computational Physics
Abstract
In this article we present a generalization of the electron localization function (ELF) that can be used to analyze time-dependent processes. The time-dependent ELF allows the time-resolved observation of the formation, the modulation, and the breaking of chemical bonds, and can thus provide a visual understanding of complex reactions involving the dynamics of excited electrons. We illustrate the usefulness of the time-dependent ELF by two examples: the pi-pi* transition induced by a laser field, and the destruction of bonds and formation of lone pairs in a scattering process.
Cite
@article{arxiv.physics/0404126,
title = {Time-dependent electron localization function},
author = {Tobias Burnus and Miguel A. L. Marques and Eberhard K. U. Gross},
journal= {arXiv preprint arXiv:physics/0404126},
year = {2007}
}
Comments
4 pages, 3 figures; related information (including movies) can be found at http://www.physik.fu-berlin.de/~ag-gross/tdelf/