A literature survey of low-rank tensor approximation techniques

During the last years, low-rank tensor approximation has been established as a new tool in scientific computing to address large-scale linear and multilinear algebra problems, which would be intractable by classical techniques. This survey attempts to give a literature overview of current developments in this area, with an emphasis on function-related tensors

Differentiable Programming Tensor Networks

Differentiable programming is a fresh programming paradigm which composes parameterized algorithmic components and trains them using automatic differentiation (AD). The concept emerges from deep learning but is not only limited to training neural networks. We present theory and practice of programming tensor network algorithms in a fully differentiable way. By formulating the tensor network algorithm as a computation graph, one can compute higher order derivatives of the program accurately and efficiently using AD. We present essential techniques to differentiate through the tensor networks contractions, including stable AD for tensor decomposition and efficient backpropagation through fixed point iterations. As a demonstration, we compute the specific heat of the Ising model directly by taking the second order derivative of the free energy obtained in the tensor renormalization group calculation. Next, we perform gradient based variational optimization of infinite projected entangled pair states for quantum antiferromagnetic Heisenberg model and obtain start-of-the-art variational energy and magnetization with moderate efforts. Differentiable programming removes laborious human efforts in deriving and implementing analytical gradients for tensor network programs, which opens the door to more innovations in tensor network algorithms and applications.Comment: Typos corrected, discussion and refs added; revised version accepted for publication in PRX. Source code available at https://github.com/wangleiphy/tensorgra

A Riemannian Trust Region Method for the Canonical Tensor Rank Approximation Problem

The canonical tensor rank approximation problem (TAP) consists of approximating a real-valued tensor by one of low canonical rank, which is a challenging non-linear, non-convex, constrained optimization problem, where the constraint set forms a non-smooth semi-algebraic set. We introduce a Riemannian Gauss-Newton method with trust region for solving small-scale, dense TAPs. The novelty of our approach is threefold. First, we parametrize the constraint set as the Cartesian product of Segre manifolds, hereby formulating the TAP as a Riemannian optimization problem, and we argue why this parametrization is among the theoretically best possible. Second, an original ST-HOSVD-based retraction operator is proposed. Third, we introduce a hot restart mechanism that efficiently detects when the optimization process is tending to an ill-conditioned tensor rank decomposition and which often yields a quick escape path from such spurious decompositions. Numerical experiments show improvements of up to three orders of magnitude in terms of the expected time to compute a successful solution over existing state-of-the-art methods

Tensor Numerical Methods in Quantum Chemistry: from Hartree-Fock Energy to Excited States

We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, led to entirely grid-based tensor-structured 3D Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core Hamiltonian and two-electron integrals (TEI) in $O(n\log n)$ complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D $n\times n\times n$ Cartesian grids. The algorithm for calculating TEI tensor in a form of the Cholesky decomposition is based on multiple factorizations using algebraic 1D ``density fitting`` scheme. The basis functions are not restricted to separable Gaussians, since the analytical integration is substituted by high-precision tensor-structured numerical quadratures. The tensor approaches to post-Hartree-Fock calculations for the MP2 energy correction and for the Bethe-Salpeter excited states, based on using low-rank factorizations and the reduced basis method, were recently introduced. Another direction is related to the recent attempts to develop a tensor-based Hartree-Fock numerical scheme for finite lattice-structured systems, where one of the numerical challenges is the summation of electrostatic potentials of a large number of nuclei. The 3D grid-based tensor method for calculation of a potential sum on a $L\times L\times L$ lattice manifests the linear in $L$ computational work, $O(L)$, instead of the usual $O(L^3 \log L)$ scaling by the Ewald-type approaches