The simulation and analysis of high-dimensional problems is often infeasible due to the curse of dimensionality. In this thesis, we investigate the potential of tensor decompositions for mitigating this curse when considering systems from several application areas. Using tensor-based solvers, we directly compute numerical solutions of master equations associated with Markov processes on extremely large state spaces. Furthermore, we exploit the tensor-train format to approximate eigenvalues and corresponding eigentensors of linear tensor operators. In order to analyze the dominant dynamics of high- dimensional stochastic processes, we propose several decomposition techniques for highly diverse problems. These include tensor representations for operators based on nearest-neighbor interactions, construction of pseudoinverses for tensor-based reformulations of dimensionality reduction methods, and the approximation of transfer operators of dynamical systems. The results show that the tensor-train format enables us to compute low-rank approximations for various numerical problems as well as to reduce the memory consumption and the computational costs compared to classical approaches significantly. We demonstrate that tensor decompositions are a powerful tool for solving high-dimensional problems from various application areas.
The simulation and analysis of high-dimensional problems is often infeasible due to the curse of dimensionality. In this thesis, we investigate the potential of tensor decompositions for mitigating this curse when considering systems from several application areas. Using tensor-based solvers, we directly compute numerical solutions of master equations associated with Markov processes on extremely large state spaces. Furthermore, we exploit the tensor-train format to approximate eigenvalues and corresponding eigentensors of linear tensor operators. In order to analyze the dominant dynamics of high- dimensional stochastic processes, we propose several decomposition techniques for highly diverse problems. These include tensor representations for operators based on nearest-neighbor interactions, construction of pseudoinverses for tensor-based reformulations of dimensionality reduction methods, and the approximation of transfer operators of dynamical systems. The results show that the tensor-train format enables us to compute low-rank approximations for various numerical problems as well as to reduce the memory consumption and the computational costs compared to classical approaches significantly. We demonstrate that tensor decompositions are a powerful tool for solving high-dimensional problems from various application areas.
We discuss extended definitions of linear and multilinear operations such as Kronecker, Hadamard, and contracted products, and establish links between them for tensor calculus. Then we introduce effective low-rank tensor approximation techniques including Candecomp/Parafac (CP), Tucker, and tensor train (TT) decompositions with a number of mathematical and graphical representations. We also provide a brief review of mathematical properties of the TT decomposition as a low-rank approximation technique. With the aim of breaking the curse-of-dimensionality in large-scale numerical analysis, we describe basic operations on large-scale vectors, matrices, and high-order tensors represented by TT decomposition. The proposed representations can be used for describing numerical methods based on TT decomposition for solving large-scale optimization problems such as systems of linear equations and symmetric eigenvalue problems.
Quantification of stochastic or quantum systems by a joint probability density or wave function is a notoriously difficult computational problem, since the solution depends on all possible states (or realizations) of the system. Due to this combinatorial flavor, even a system containing as few as ten particles may yield as many as 1010 discretized states. None of even modern supercomputers are capable to cope with this curse of dimensionality straightforwardly, when the amount of quantum particles, for example, grows up to more or less interesting order of hundreds. A traditional approach for a long time was to avoid models formulated in terms of probabilistic functions, and simulate particular system realizations in a randomized process. Since different times in different communities, data-sparse methods came into play. Generally, they aim to define all data points indirectly, by a map from a low amount of representers, and recast all operations (e.g. linear system solution) from the initial data to the effective parameters. The most advanced techniques can be applied (at least, tried) to any given array, and do not rely explicitly on its origin. The current work contributes further progress to this area in the particular direction: tensor product methods for separation of variables. The separation of variables has a long history, and is based on the following elementary concept: a function of many variables may be expanded as a product of univariate functions. On the discrete level, a function is encoded by an array of its values, or a tensor. Therefore, instead of a huge initial array, the separation of variables allows to work with univariate factors with much less efforts. The dissertation contains a short overview of existing tensor representations: canonical PARAFAC, Hierarchical Tucker, Tensor Train (TT) formats, as well as the artificial tensorisation, resulting in the Quantized Tensor Train (QTT) approximation method. The contribution of the dissertation consists in both theoretical constructions and practical numerical algorithms for high-dimensional models, illustrated on the examples of the Fokker-Planck and the chemical master equations. Both arise from stochastic dynamical processes in multiconfigurational systems, and govern the evolution of the probability function in time. A special focus is put on time propagation schemes and their properties related to tensor product methods. We show that these applications yield large-scale systems of linear equations, and prove analytical separable representations of the involved functions and operators. We propose a new combined tensor format (QTT-Tucker), which descends from the TT format (hence TT algorithms may be generalized smoothly), but provides complexity reduction by an order of magnitude. We develop a robust iterative solution algorithm, constituting most advantageous properties of the classical iterative methods from numerical analysis and alternating density matrix renormalization group (DMRG) techniques from quantum physics. Numerical experiments confirm that the new method is preferable to DMRG algorithms. It is as fast as the simplest alternating schemes, but as reliable and accurate as the Krylov methods in linear algebra.
Tensors with unit Frobenius norm are fundamental objects in many fields, including scientific computing and quantum physics, which are able to represent normalized eigenvectors and pure quantum states. While the tensor train decomposition provides a powerful low-rank format for tackling high-dimensional problems, it does not intrinsically enforce the unit-norm constraint. To address this, we introduce the normalized tensor train (NTT) decomposition, which aims to approximate a tensor by unit-norm tensors in tensor train format. The low-rank structure of NTT decomposition not only saves storage and computational cost but also preserves the underlying unit-norm structure. We prove that the set of fixed-rank NTT tensors forms a smooth manifold, and the corresponding Riemannian geometry is derived, paving the way for geometric methods. We propose NTT-based methods for low-rank tensor recovery, high-dimensional eigenvalue problem, estimation of stabilizer rank, and calculation of the minimum output Rényi 2-entropy of quantum channels. Numerical experiments demonstrate the superior efficiency and scalability of the proposed NTT-based methods.
We present a brief survey on the modern tensor numerical methods for multidimensional stationary and time-dependent partial differential equations (PDEs). The guiding principle of the tensor approach is the rank-structured separable approximation of multivariate functions and operators represented on a grid. Recently, the traditional Tucker, canonical, and matrix product states (tensor train) tensor models have been applied to the grid-based electronic structure calculations, to parametric PDEs, and to dynamical equations arising in scientific computing. The essential progress is based on the quantics tensor approximation method proved to be capable to represent (approximate) function related d-dimensional data arrays of size Nd with log-volume complexity, O(dlog N). Combined with the traditional numerical schemes, these novel tools establish a new promising approach for solving multidimensional integral and differential equations using low-parametric rank-structured tensor formats. As the main example, we describe the grid-based tensor numerical approach for solving the 3D nonlinear Hartree-Fock eigenvalue problem, that was the starting point for the developments of tensor-structured numerical methods for large-scale computations in solving real-life multidimensional problems. We also discuss a new method for the fast 3D lattice summation of electrostatic potentials by assembled low-rank tensor approximation capable to treat the potential sum over millions of atoms in few seconds. We address new results on tensor approximation of the dynamical Fokker-Planck and master equations in many dimensions up to d = 20. Numerical tests demonstrate the benefits of the rank-structured tensor approximation on the aforementioned examples of multidimensional PDEs. In particular, the use of grid-based tensor representations in the reduced basis of atomics orbitals yields an accurate solution of the Hartree-Fock equation on large N × N × N grids with a grid size of up to N = 105.
Low-rank tensor methods are an important tool in the numerical treatment of equations with a high-dimensional state space. Nearest neighbor interaction systems like the Ising model or more general Markov jump processes, as well as 1D finite-state quantum systems are examples of such problems. While low-rank tensor train/matrix product state models have been shown to be highly efficient for the simulation of such systems, providing theoretical justification for this remains a challenging task. One approach for obtaining estimates on required ranks for certain accuracies is to investigate the rank increase in Krylov subspace methods for solving the problem at hand. In the context of area laws for ground states of 1D spin systems, nontrivial results on rank-increasing properties of nearest neighbor operator polynomials have been obtained in work of Arad et al. [arXiv:1301.1162] by studying the partial commutativity of local operators. In the present work, this technique is applied to polynomial methods for definite linear equations and dissipative linear ODEs with nearest neighbor structure. This allows to derive corresponding low-rank approximability statements for solutions of such problems which are independent of the system size. Numerical simulations of high-dimensional nearest neighbor systems illustrate the theoretical findings.
Machine learning and data mining algorithms are becoming increasingly important in analyzing large volume, multi-relational and multi--modal datasets, which are often conveniently represented as multiway arrays or tensors. It is therefore timely and valuable for the multidisciplinary research community to review tensor decompositions and tensor networks as emerging tools for large-scale data analysis and data mining. We provide the mathematical and graphical representations and interpretation of tensor networks, with the main focus on the Tucker and Tensor Train (TT) decompositions and their extensions or generalizations. Keywords: Tensor networks, Function-related tensors, CP decomposition, Tucker models, tensor train (TT) decompositions, matrix product states (MPS), matrix product operators (MPO), basic tensor operations, multiway component analysis, multilinear blind source separation, tensor completion, linear/multilinear dimensionality reduction, large-scale optimization problems, symmetric eigenvalue decomposition (EVD), PCA/SVD, huge systems of linear equations, pseudo-inverse of very large matrices, Lasso and Canonical Correlation Analysis (CCA) (This is Part 1)