Wavelet transform analysis of ab initio molecular dynamics simulation: Application to core-excitation dynamics of BF3

Takao Otsuka, Hiromi Nakai

    Research output: Contribution to journalArticle

    6 Citations (Scopus)

    Abstract

    We propose a novel analysis method of ab initio molecular dynamics (AIMD) simulation using a continuous wavelet transform (c-WT) technique. The c-WT technique, one of the time-frequency signal analysis methods, provides a clear view of the dynamical information in time developments. Combined with the auto-correlation function of velocity by AIMD simulation, c-WT analysis enables us to well understand dynamical distribution, such as the vibrational properties following a change of electronic structure in a molecular system. As a practical application, AIMD simulation of core-excited BF3 (B1s → 2a″2) is illustrated. AIMD simulation leads to the change of vibrational motion as well as structural deformation by core-excitation. The c-WT analysis clarifies the relationship between structural deformation and the related significant vibrational modes in core-excitation within 50 fs.

    Original languageEnglish
    Pages (from-to)1137-1144
    Number of pages8
    JournalJournal of Computational Chemistry
    Volume28
    Issue number6
    DOIs
    Publication statusPublished - 2007 Apr 30

    Fingerprint

    Continuous Wavelet Transform
    Wavelet transforms
    Molecular Dynamics Simulation
    Wavelet Transform
    Molecular dynamics
    Excitation
    Computer simulation
    Time-frequency Analysis
    Signal Analysis
    Signal analysis
    Electronic Structure
    Autocorrelation Function
    Autocorrelation
    Electronic structure
    Motion

    Keywords

    • Ab initio molecular dynamics
    • Continuous wavelet transform
    • Core-excitation dynamics
    • Short-time Fourier transform
    • Time-frequency analysis

    ASJC Scopus subject areas

    • Chemistry(all)
    • Safety, Risk, Reliability and Quality

    Cite this

    Wavelet transform analysis of ab initio molecular dynamics simulation : Application to core-excitation dynamics of BF3. / Otsuka, Takao; Nakai, Hiromi.

    In: Journal of Computational Chemistry, Vol. 28, No. 6, 30.04.2007, p. 1137-1144.

    Research output: Contribution to journalArticle

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