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

摘要

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.