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.
We would also like to discuss tensor algorithms for solving eigenvalue problems developed in mathematical community. There are two natural directions of solving eigenvalue problems in tensor formats. One direction is straightforward generalization of iterative methods to tensor arithmetics with rank reduction on each iteration. For the canonical decomposition power method with shifts was generalized in @cite_44 @cite_20 and used in the RRBPM method. The preconditioned inverse iteration (PINVIT) for tensor formats was considered in @cite_42 @cite_37 @cite_25 . The inverse iteration used in this paper differs from the PINVIT, which is basically preconditioned steepest descent. Tensor version of the inverse iteration based on iterative solution of arising linear systems was considered in @cite_30 .
@cite_30 @cite_37 @cite_42 @cite_44 @cite_25 @cite_20
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A new algorithm is presented for computing a canonical rank- @math tensor approximation that has minimal distance to a given tensor in the Frobenius norm, where the canonical rank- @math tensor consists of the sum of @math rank-one tensors. Each iteration of the method consists of three steps. In the first step, a tentative new iterate is generated by a stand-alone one-step process, for which we use alternating least squares (ALS). In the second step, an accelerated iterate is generated by a nonlinear generalized minimal residual (GMRES) approach, recombining previous iterates in an optimal way, and essentially using the stand-alone one-step process as a preconditioner. In particular, the nonlinear extension of GMRES we use that was proposed by Washio and Oosterlee in [Electron. Trans. Numer. Anal., 15 (2003), pp. 165--185] for nonlinear partial differential equation problems (which is itself related to other existing acceleration methods for nonlinear equation systems). In the third step, a line search is perfor... An efficient power flow solution is highly important for power system analyses. Traditionally, LU decomposition-based direct method is dominant in solving linear systems in the power flow analysis. However, with the increasing scale and complexity, direct methods may suffer scalability issues, especially under parallel implementation. Therefore, iterative methods such as Conjugate Gradient (CG) are gaining more attention for their scalability and feasibility for parallelisation. To efficiently apply an iterative solver like CG, a preconditioner is usually required. A polynomial-based Chebyshev preconditioner is discussed in this work. An essential parameter in Chebyshev preconditioning is the maximum eigenvalue of the linear system. However, direct calculation of the eigenvalues is too time-consuming to be practical. Therefore, this work proposes a method to estimate the largest eigenvalue to save the time spent on eigenvalue calculation. Thus, Chebyshev preconditioning will be practical to use in power system analyses. This work first proves that the eigenvalues of power system applications range within (0, 2] after a normalisation step, then demonstrates the eigenvalue estimation accuracy, and finally presents the performance improvement. The test shows an average 98.92 runtime saving for the Chebyshev preconditioner, and a 40.99 runtime saving for precondition and iterative solving process. 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). The numerical solution of partial differential equations on high-dimensional domains gives rise to computationally challenging linear systems. When using standard discretization techniques, the size of the linear system grows exponentially with the number of dimensions, making the use of classic iterative solvers infeasible. During the last few years, low-rank tensor approaches have been developed that allow one to mitigate this curse of dimensionality by exploiting the underlying structure of the linear operator. In this work, we focus on tensors represented in the Tucker and tensor train formats. We propose two preconditioned gradient methods on the corresponding low-rank tensor manifolds: a Riemannian version of the preconditioned Richardson method as well as an approximate Newton scheme based on the Riemannian Hessian. For the latter, considerable attention is given to the efficient solution of the resulting Newton equation. In numerical experiments, we compare the efficiency of our Riemannian algorit...