Time-dependent electron localization function

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

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

[Abstract][References][Citations]

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

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This article is cited by

(This list might be incomplete; order as found; as of 22 September 2007)

  1. M. A. L. Marques and E. K. U. Gross, Time-Dependent Density Functional Theory, Annual Review of Physical Chemistry, 55, 427 (2004) (PDF available from Gross's homepage).
  2. Kieron Burke, Jan Werschnik and E.K.U. Gross, Time-dependent density functional theory: Past, present, and future. J. Chem. Phys. 123, 062206 (2005). OAI: arXiv.org:cond-mat/0410362.
  3. P. Ziesche and F. Tasnádi, Methods for electronic-structure calculations: Overview from a reduced-density-matrix point of view, International Journal of Quantum Chemisty 100, 495 (2004). OAI: arXiv.org:cond-mat/0312516
  4. M. Erdmann, E. K. U. Gross and V. Engel, Time-dependent electron localization functions for coupled nuclear-electronic motion, The Journal of Chemical Physics 121, 9666 (2004).
  5. D. R. Bowler, Group V dimers on Si(001): Can they act as Lewis bases?, Surface Science 595, 233 (2005).
  6. Patricio Fuentealba, E. Chamorro and Juan C. Santos, Understanding and using the Electron Localization Function (ELF). In Organic Chemistry Theoretical Aspects of Chemical Reactivity, A. Toro (Ed.), Elsevier, (In press) (2005). [Possibly correct reference: Computational Photochemistry, Theoretical and Computational Chemistry, Vol. 16, ed. by M. Olivucci", Elesevier, Amsterdam 2005.]
  7. Stefanie Gräfe and Volker Engel, Local control theory applied to coupled electronic and nuclear motion, Chemical Physics 329, 118 (2006).
  8. Miroslav Kohout, Bonding indicators from electron pair density functionals, Faraday Discussions 135, 43 (2007).
  9. Alberto Castro, Tobias Burnus, Miguel A. L. Marques, Eberhard K. U. Gross, Time-Dependent electron localization function: A tool to visualize and analyze ultra fast processes. In: Analysis and Control of Ultrafast Processes, Ed. by Oliver Kühn and Ludger Wöste, Springer Series in Chemical Physics Vol. 87, Springer, Heidelberg, 2007. ISBN 978-3-540-68037-6
  10. Pascal Krause, Tillmann Klamroth, and Peter Saalfrank, Molecular response properties from explicitly time-dependent configuration interaction methods J. Chem. Phys. 127, 034107 (2007).
  11. S. Pittalis, S. Kurth, S. Sharma, E. K. U. Gross, Orbital currents in the Colle-Salvetti correlation energy functional and the degeneracy problem, Journal of Chemical Physics 127, 124103 (2007).
  12. Eugene S. Kadantsev and Hartmut L. Schmider, Analysis of chemical bonding in electronic excited states using parity function, International Journal of Quantum Chemistry, 108, 1 (2007).
  13. Jianmin Tao, Giovanni Vignale, and I. V. Tokatly, Quantum Stress Focusing in Descriptive Chemistry Phys. Rev. Lett. 100, 206405 (2008).

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