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Time-dependent electron localization function

T. Burnus, M. A. L. Marques, and E. K. U. Gross
Phys. Rev. A 71, 010501(R) – Published 10 January 2005
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Abstract

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 ππ* transition induced by a laser field, and the destruction of bonds and formation of lone pairs in a scattering process.

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  • Received 27 April 2004

DOI:https://doi.org/10.1103/PhysRevA.71.010501

©2005 American Physical Society

Authors & Affiliations

T. Burnus, M. A. L. Marques, and E. K. U. Gross*

  • Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, 14195 Berlin, Germany

  • *Electronic address: hardy@physik.fu-berlin.de

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Issue

Vol. 71, Iss. 1 — January 2005

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