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

8 Citations (Scopus)


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
Issue number6
Publication statusPublished - 2007 Apr 30



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

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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