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Godtliebsen IH, Hansen MB, Christiansen O. Tensor decomposition techniques in the solution of vibrational coupled cluster response theory eigenvalue equations. J Chem Phys. 2015;142(2):024105doi: 10.1063/1.4905160.
Godtliebsen, I. H., Hansen, M. B., & Christiansen, O. (2015). Tensor decomposition techniques in the solution of vibrational coupled cluster response theory eigenvalue equations. The Journal of chemical physics, 142(2), 024105. https://doi.org/10.1063/1.4905160
Godtliebsen, Ian H, et al. "Tensor decomposition techniques in the solution of vibrational coupled cluster response theory eigenvalue equations." The Journal of chemical physics vol. 142,2 (2015): 024105. doi: https://doi.org/10.1063/1.4905160
Godtliebsen IH, Hansen MB, Christiansen O. Tensor decomposition techniques in the solution of vibrational coupled cluster response theory eigenvalue equations. J Chem Phys. 2015 Jan 14;142(2):024105. doi: 10.1063/1.4905160. PMID: 25591336.
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J Chem Phys. 2015 Jan 14;142(2):024105. doi: 10.1063/1.4905160.

Tensor decomposition techniques in the solution of vibrational coupled cluster response theory eigenvalue equations.

The Journal of chemical physics

Ian H Godtliebsen, Mads Bøttger Hansen, Ove Christiansen

Affiliations

  1. Department of Chemistry, Aarhus University, 8000 Aarhus C, Denmark.

PMID: 25591336 DOI: 10.1063/1.4905160

Abstract

We show how the eigenvalue equations of vibrational coupled cluster response theory can be solved using a subspace projection method with Davidson update, where basis vectors are stacked tensors decomposed into canonical (CP, Candecomp/Parafac) form. In each update step, new vectors are first orthogonalized to old vectors, followed by a tensor decomposition to a prescribed threshold TCP. The algorithm can provide excitation energies and eigenvectors of similar accuracy as a full vector approach and with only a very modest increase in the number of vectors required for convergence. The algorithm is illustrated with sample calculations for formaldehyde, 1,2,5-thiadiazole, and water. Analysis of the formaldehyde and thiadiazole calculations illustrate a number of interesting features of the algorithm. For example, the tensor decomposition threshold is optimally put to rather loose values, such as TCP = 10(-2). With such thresholds for the tensor decompositions, the original eigenvalue equations can still be solved accurately. It is thus possible to directly calculate vibrational wave functions in tensor decomposed format.

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