Calculating vibrational spectra of molecules using tensor train decomposition

DOI10.1063/1.4962420MaRDI QIDQ6274000zbMATH OpenWikidataFDO

Authors M. V. Rakhuba, Ivan Oseledets

Publication date 26 May 2016

Full work available at URL https://doi.org/10.1063/1.4962420

Mathematics Subject Classification ID

Multilinear algebra, tensor calculus (15A69) Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Applications to the sciences (65Z05)

Abstract: We propose a new algorithm for calculation of vibrational spectra of molecules using tensor train decomposition. Under the assumption that eigenfunctions lie on a low-parametric manifold of low-rank tensors we suggest using well-known iterative methods that utilize matrix inversion (LOBPCG, inverse iteration) and solve corresponding linear systems inexactly along this manifold. As an application, we accurately compute vibrational spectra (84 states) of acetonitrile molecule CH${}_3$CN on a laptop in one hour using only $100$ MB of memory to represent all computed eigenfunctions.

Cited in

(1)

• Iterative thresholding low-rank time integration for high-dimensional problems

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