Short-time Fourier transform analysis of real-time time-dependent Hartree-Fock and time-dependent density functional theory calculations with Gaussian basis functions

Tomoko Akama, Hiromi Nakai

    Research output: Contribution to journalArticle

    22 Citations (Scopus)

    Abstract

    We propose a novel analysis of real-time (RT) time-dependent Hartree-Fock and time-dependent density functional theory (TDHF/TDDFT) calculations using a short-time Fourier transform (STFT) technique. RT-TDHF/TDDFT calculations of model dimers were carried out and analyzed using the STFT technique, in addition to the usual Fourier transform (FT). STFT analysis revealed that the induced polarization propagated between the molecules through the intermolecular interaction; that is, it directly showed the electron dynamics of the excited system. The dependence of the propagation period on the intermolecular distance of the dimer was investigated. We also proved the possibility of describing, not just the valence, but also the core excitations by FT analysis of the RT-TDHF/TDDFT calculations of a formaldehyde monomer with Gaussian basis functions compared with conventional TDHF/TDDFT results.

    Original languageEnglish
    Article number054104
    JournalJournal of Chemical Physics
    Volume132
    Issue number5
    DOIs
    Publication statusPublished - 2010

    Fingerprint

    Density functional theory
    Fourier transforms
    density functional theory
    Dimers
    Formaldehyde
    Monomers
    Polarization
    Molecules
    Electrons
    dimers
    formaldehyde
    monomers
    valence

    ASJC Scopus subject areas

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

    Cite this

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    abstract = "We propose a novel analysis of real-time (RT) time-dependent Hartree-Fock and time-dependent density functional theory (TDHF/TDDFT) calculations using a short-time Fourier transform (STFT) technique. RT-TDHF/TDDFT calculations of model dimers were carried out and analyzed using the STFT technique, in addition to the usual Fourier transform (FT). STFT analysis revealed that the induced polarization propagated between the molecules through the intermolecular interaction; that is, it directly showed the electron dynamics of the excited system. The dependence of the propagation period on the intermolecular distance of the dimer was investigated. We also proved the possibility of describing, not just the valence, but also the core excitations by FT analysis of the RT-TDHF/TDDFT calculations of a formaldehyde monomer with Gaussian basis functions compared with conventional TDHF/TDDFT results.",
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    AU - Nakai, Hiromi

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