title: Calculating vibrational spectra of molecules using tensor train decomposition.
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.
authors: Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Building 3, 143026 Moscow, Russia.
authors: Maxim
authors: M
authors: Rakhuba
authors: Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Building 3, 143026 Moscow, Russia.
authors: Ivan
authors: I
authors: Oseledets