Hybrid approach for ab initio molecular dynamics simulation combining energy density analysis and short-time Fourier transform

Energy transfer spectrogram

Yusuke Yamauchi, Hiromi Nakai

    Research output: Contribution to journalArticle

    23 Citations (Scopus)

    Abstract

    We propose a new analysis technique for specifying molecular vibrational modes related with intramolecular and/or intermolecular energy transfer in ab initio molecular dynamics simulation of chemical reaction. The technique combines the short-time Fourier transform method with energy density analysis, which partitions the quantum chemical potential energy in the system into atomic contributions. The image obtained by the combined scheme, termed an energy transfer spectrogram (ETS), enables us to understand the dynamics of energy transfer by time-frequency representation. The time change of the local energy is quite important in chemical reactions. In order to assess the performance of the ETS, its application to the collision reaction between two carbon dioxide molecules is shown.

    Original languageEnglish
    Article number034101
    JournalJournal of Chemical Physics
    Volume123
    Issue number3
    DOIs
    Publication statusPublished - 2005

    Fingerprint

    spectrograms
    Energy transfer
    Molecular dynamics
    Fourier transforms
    flux density
    energy transfer
    molecular dynamics
    Computer simulation
    Chemical reactions
    chemical reactions
    simulation
    Chemical potential
    Potential energy
    Carbon Dioxide
    carbon dioxide
    vibration mode
    partitions
    potential energy
    Molecules
    collisions

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics

    Cite this

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    abstract = "We propose a new analysis technique for specifying molecular vibrational modes related with intramolecular and/or intermolecular energy transfer in ab initio molecular dynamics simulation of chemical reaction. The technique combines the short-time Fourier transform method with energy density analysis, which partitions the quantum chemical potential energy in the system into atomic contributions. The image obtained by the combined scheme, termed an energy transfer spectrogram (ETS), enables us to understand the dynamics of energy transfer by time-frequency representation. The time change of the local energy is quite important in chemical reactions. In order to assess the performance of the ETS, its application to the collision reaction between two carbon dioxide molecules is shown.",
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    AU - Yamauchi, Yusuke

    AU - Nakai, Hiromi

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    AB - We propose a new analysis technique for specifying molecular vibrational modes related with intramolecular and/or intermolecular energy transfer in ab initio molecular dynamics simulation of chemical reaction. The technique combines the short-time Fourier transform method with energy density analysis, which partitions the quantum chemical potential energy in the system into atomic contributions. The image obtained by the combined scheme, termed an energy transfer spectrogram (ETS), enables us to understand the dynamics of energy transfer by time-frequency representation. The time change of the local energy is quite important in chemical reactions. In order to assess the performance of the ETS, its application to the collision reaction between two carbon dioxide molecules is shown.

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