Calculating vibrational spectra of molecules using tensor train decomposition

Maxim Rakhuba, Ivan Oseledets

    Research output: Contribution to journalArticlepeer-review

    39 Citations (Scopus)

    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 (locally optimal block preconditioned conjugate gradient method, inverse iteration) and solve corresponding linear systems inexactly along this manifold. As an application, we accurately compute vibrational spectra (84 states) of acetonitrile molecule CH3CN on a laptop in one hour using only 100 MB of memory to represent all computed eigenfunctions.

    Original languageEnglish
    Article number124101
    JournalJournal of Chemical Physics
    Volume145
    Issue number12
    DOIs
    Publication statusPublished - 28 Sep 2016

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