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.
In this work, we focus on DP basis and further reduce @math storage by approximating unknown eigenvectors in the TT-format. We refer the reader to @cite_21 @cite_31 for detailed surveys on tensor decompositions.
@cite_31 @cite_21
2063125621 2962881496 2963465654 2031216664
We consider approximate computation of several minimal eigenpairs of large Hermitian matrices which come from high-dimensional problems. We use the tensor train (TT) format for vectors and matrices to overcome the curse of dimensionality and make storage and computational cost feasible. We approximate several low-lying eigenvectors simultaneously in the block version of the TT format. The computation is done by the alternating minimization of the block Rayleigh quotient sequentially for all TT cores. The proposed method combines the advances of the density matrix renormalization group (DMRG) and the variational numerical renormalization group (vNRG) methods. We compare the performance of the proposed method with several versions of the DMRG codes, and show that it may be preferable for systems with large dimension and or mode size, or when a large number of eigenstates is sought. Tensor train (TT) decomposition provides a space-efficient representation for higher-order tensors. Despite its advantage, we face two crucial limitations when we apply the TT decomposition to machine learning problems: the lack of statistical theory and of scalable algorithms. In this paper, we address the limitations. First, we introduce a convex relaxation of the TT decomposition problem and derive its error bound for the tensor completion task. Next, we develop a randomized optimization method, in which the time complexity is as efficient as the space complexity is. In experiments, we numerically confirm the derived bounds and empirically demonstrate the performance of our method with a real higher-order tensor. In this paper, we propose a tensor train neighborhood preserving embedding (TTNPE) to embed multidimensional tensor data into low-dimensional tensor subspace. Novel approaches to solve the optimization problem in TTNPE are proposed. For this embedding, we evaluate a novel tradeoff gain among classification, computation, and dimensionality reduction (storage) for supervised learning. It is shown that compared to the state-of-the-arts tensor embedding methods, TTNPE achieves superior tradeoff in classification, computation, and dimensionality reduction in MNIST handwritten digits, Weizmann face datasets, and financial market datasets. Recent achievements in the field of tensor product approximation provide promising new formats for the representation of tensors in form of tree tensor networks. In contrast to the canonical @math -term representation (CANDECOMP, PARAFAC), these new formats provide stable representations, while the amount of required data is only slightly larger. The tensor train (TT) format [SIAM J. Sci. Comput., 33 (2011), pp. 2295-2317], a simple special case of the hierarchical Tucker format [J. Fourier Anal. Appl., 5 (2009), p. 706], is a useful prototype for practical low-rank tensor representation. In this article, we show how optimization tasks can be treated in the TT format by a generalization of the well-known alternating least squares (ALS) algorithm and by a modified approach (MALS) that enables dynamical rank adaptation. A formulation of the component equations in terms of so-called retraction operators helps to show that many structural properties of the original problems transfer to the micro-iterations, giving what is to our knowledge the first stable generic algorithm for the treatment of optimization tasks in the tensor format. For the examples of linear equations and eigenvalue equations, we derive concrete working equations for the micro-iteration steps; numerical examples confirm the theoretical results concerning the stability of the TT decomposition and of ALS and MALS but also show that in some cases, high TT ranks are required during the iterative approximation of low-rank tensors, showing some potential of improvement.