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Bonds in motion - The time-dependent electron localization function

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

Ref.: EXC!TiNG workshop, organized by X. Gonze, G.-M. Rignanese and Y.-M. Niquet. Louvain-la-Neuve, Belgium, 14-16/4/2003 (2003)

Abstract: As early as during our undergraduate studies we are confronted with the concept of a chemical bond. The idea is simple and elegant: electron pairs shared between neighbouring atoms provide the necessary attraction to bind the molecule. Unfortunately, the one-electron molecular orbitals that stem from a DFT or Hartree-Fock calculation are generally quite delocalized over several atoms and have little to do with our intuitive picture of a bond. There are, however, quantities that bring into evidence the subtle nature of covalent bonding. One such quantity is the "electron localization function" (ELF). In this communication we present a generalization of the ELF to the time-dependent domain. In time-dependent systems, the ELF contains an additional term coming from the electron current (or, from a different perspective, from the phases of the wave-functions). By depicting the time-dependent ELF over time, we are able to follow the evolution of bonds during chemical reactions. First results showing the time-dependent ELF for the interaction of small molecules with laser fields are presented.

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