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.
The Multi Configuration Time Dependent Hartree (MCTDH) approach @cite_17 also uses tensor format, namely the Tucker decomposition. This approach reduces complexity, but suffers from the curse of dimensionality. This problem was solved in the multilayer MCTDH @cite_29 which is similar to the Hierarchical Tucker representation @cite_34 .
@cite_29 @cite_34 @cite_17
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A multilayer (ML) formulation of the multiconfiguration time-dependent Hartree (MCTDH) theory is presented. In this new approach, the single-particle (SP) functions in the original MCTDH method are further expressed employing a time-dependent multiconfigurational expansion. The Dirac–Frenkel variational principle is then applied to optimally determine the equations of motion. Following this strategy, the SP groups are built in several layers, where each top layer SP can contain many more Cartesian degrees of freedom than in the previous formulation of the MCTDH method. As a result, the ML-MCTDH method has the capability of treating substantially more physical degrees of freedom than the original MCTDH method, and thus significantly enhances the ability of carrying out quantum dynamical simulations for complex molecular systems. The efficiency of the new formulation is demonstrated by converged quantum dynamical simulations for systems with a few hundred to a thousand degrees of freedom. For @math -dimensional tensors with possibly large @math , an hierarchical data structure, called the Tree-Tucker format, is presented as an alternative to the canonical decomposition. It has asymptotically the same (and often even smaller) number of representation parameters and viable stability properties. The approach involves a recursive construction described by a tree with the leafs corresponding to the Tucker decompositions of three-dimensional tensors, and is based on a sequence of SVDs for the recursively obtained unfolding matrices and on the auxiliary dimensions added to the initial “spatial” dimensions. It is shown how this format can be applied to the problem of multidimensional convolution. Convincing numerical examples are given. In the present paper we analyze a class of tensor-structured preconditioners for the multidimensional second-order elliptic operators in ℝ d , d≥2. For equations in a bounded domain, the construction is based on the rank-R tensor-product approximation of the elliptic resolvent ℬ R ≈(ℒ−λ I)−1, where ℒ is the sum of univariate elliptic operators. We prove the explicit estimate on the tensor rank R that ensures the spectral equivalence. For equations in an unbounded domain, one can utilize the tensor-structured approximation of Green’s kernel for the shifted Laplacian in ℝ d , which is well developed in the case of nonoscillatory potentials. For the oscillating kernels e −i κ‖x‖ ‖x‖, x∈ℝ d , κ∈ℝ+, we give constructive proof of the rank-O(κ) separable approximation. This leads to the tensor representation for the discretized 3D Helmholtz kernel on an n×n×n grid that requires only O(κ |log e|2 n) reals for storage. Such representations can be applied to both the 3D volume and boundary calculations with sublinear cost O(n 2), even in the case κ=O(n). In this paper we propose novel methods for completion (from limited samples) and de-noising of multilinear (tensor) data and as an application consider 3-D and 4- D (color) video data completion and de-noising. We exploit the recently proposed tensor-Singular Value Decomposition (t-SVD)[11]. Based on t-SVD, the notion of multilinear rank and a related tensor nuclear norm was proposed in [11] to characterize informational and structural complexity of multilinear data. We first show that videos with linear camera motion can be represented more efficiently using t-SVD compared to the approaches based on vectorizing or flattening of the tensors. Since efficiency in representation implies efficiency in recovery, we outline a tensor nuclear norm penalized algorithm for video completion from missing entries. Application of the proposed algorithm for video recovery from missing entries is shown to yield a superior performance over existing methods. We also consider the problem of tensor robust Principal Component Analysis (PCA) for de-noising 3-D video data from sparse random corruptions. We show superior performance of our method compared to the matrix robust PCA adapted to this setting as proposed in [4].