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Time-dependent electron localization function

Tobias Burnus·Miguel A. L. Marques·Eberhard K. U. Gross
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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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Tobias Burnus, Miguel A. L. Marques, Eberhard K. U. Gross. 2005-01-12. Time-dependent electron localization function. https://doi.org/10.1103/physreva.71.010501

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