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.


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    Title :

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


    Contributors:
    Kato, T. (author) / Kono, H. (author)


    Publication date :

    2003-01-01


    Size :

    83419 byte




    Type of media :

    Conference paper


    Type of material :

    Electronic Resource


    Language :

    English



    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


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