We propose a theory to calculate the electronic dynamics (time-dependent electronic wave function) of molecules in a strong laser field based on a time-dependent natural orbitals expansion. The theory is applicable for general N-electron system. Unitary transformations among natural orbitals are performed in the time evolution, which are governed by Dirac-Frenkel time-dependent variational principal. The theory is equivalent to the full-CI approach for the full use of the electron configuration functions for a given set of the atomic orbitals, and is reduced to the time-dependent Hartree-Fock theory for a single configuration function. The numerical results obtained by the first application of the present theory to a hydrogen molecule are consistent with the above expectations for the performance in both the imaginary- and the real-time propagations.


    Zugriff

    Zugriff prüfen

    Verfügbarkeit in meiner Bibliothek prüfen

    Bestellung bei Subito €


    Exportieren, teilen und zitieren



    Titel :

    Description of electronic dynamics of molecules in a strong laser field by a time-dependent molecular orbital approximation


    Beteiligte:
    Kato, T. (Autor:in) / Kono, H. (Autor:in)


    Erscheinungsdatum :

    2003-01-01


    Format / Umfang :

    83419 byte




    Medientyp :

    Aufsatz (Konferenz)


    Format :

    Elektronische Ressource


    Sprache :

    Englisch



    Description of electronic dynamics of molecules in a strong laser field by a time-dependent molecular orbital approximation

    Kato, T. / Kono, H. / Guo li Taiwan da xue et al. | British Library Conference Proceedings | 2003


    JSC Orbital Debris Website Description

    Johnson, Nicholas L. | NTRS | 2006



    Orbital Dynamics

    Markley, F. Landis / Crassidis, John L. | Springer Verlag | 2014


    Strong-field ionization of molecules at 35 fs

    Gibson, G. N. / Li, M. / Guo, C. et al. | British Library Conference Proceedings | 1997