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Tensor decomposition and vibrational coupled cluster theory.

Ian H Godtliebsen1, Bo Thomsen, Ove Christiansen

  • 1Department of Chemistry, Aarhus University, Aarhus, Denmark.

The Journal of Physical Chemistry. A
|May 14, 2013
PubMed
Summary

Tensor decomposition offers a powerful method for calculating anharmonic vibrational wave functions. This approach, demonstrated with canonical decomposition/parallel factors (CP), compresses data and enhances computational efficiency for molecular systems.

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Area of Science:

  • Quantum Chemistry
  • Computational Spectroscopy
  • Theoretical Molecular Physics

Background:

  • Calculating anharmonic vibrational wave functions is computationally intensive.
  • Traditional methods struggle with high-order mode couplings.

Purpose of the Study:

  • To investigate the application of tensor decomposition for anharmonic vibrational wave function calculations.
  • To assess the performance of canonical decomposition/parallel factors (CP) for multi-mode couplings.

Main Methods:

  • Tensors representing correlation amplitudes from vibrational coupled cluster (VCC) and vibrational configuration interaction (VCI) theories were decomposed.
  • Canonical decomposition/parallel factors (CP) was applied to systems including water, formaldehyde, and 1,2,5-thiadiazole.
  • A pilot code was developed for numerical performance studies.

Main Results:

  • Tensor decomposition, specifically CP, significantly compresses data and offers a computationally convenient representation.
  • The approach aligns well with the multiplicative separability of the VCC ansatz.
  • Computational effort can be adjusted based on the significance of mode couplings.

Conclusions:

  • Tensor decomposition shows significant promise for anharmonic vibrational wave function calculations.
  • This method provides a pathway to more efficient and adaptable computational strategies in quantum chemistry.