Development of efficient computational analysis of difference infrared and Raman spectroscopies

Tomonori Hirano, Naoya Yazawa, Lin Wang, Akihiro Morita

研究成果: Article査読

抄録

Computational analysis of difference spectra between two analogous systems is a challenging issue, as reliable estimation of a tiny difference spectrum requires an extraordinary precision of the two original spectra. We have developed an alternative new method to calculate the difference spectra under background-free conditions, which greatly improved the efficiency of computation. In this paper, we report further improvement by using efficient parallel implementation and the time correlation formula based on time derivative quantities. As a consequence, the present work achieved further remarkable acceleration in the calculations of difference infrared and Raman spectra in the order of magnitude and thereby allowed us by analyzing these difference spectra at a practical cost of computation.

本文言語English
論文番号124105
ジャーナルJournal of Chemical Physics
157
12
DOI
出版ステータスPublished - 2022 9月 28

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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