Time-dependent electron localization function

2004/04/30 by Tobias Burnus, Miguel A. L. Marques, Eberhard K. U. Gross · 1 citation
Physics and Astronomy · #physics.chem-ph #physics.comp-ph

paper · pdf · doi:10.1103/physreva.71.010501

published as Phys. Rev. A 71, 010501(R) (2005) · 4 pages, 3 figures; related information (including movies) can be found at http://www.physik.fu-berlin.de/~ag-gross/tdelf/

arxiv created 2005/01/12 · arxiv updated 2009/12/01

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.

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