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arXiv:2412.00858 · SIAM Journal on Scientific Computing

A Parallel Basis Update and Galerkin Integrator for Tree Tensor Networks

Gianluca Ceruti, Jonas Kusch, Christian Lubich, Dominik Sulz

Published Jan 2, 2026• 1 citation
arXivHTMLPDF

Abstract

Abstract. Computing the numerical solution to high-dimensional tensor differential equations can lead to prohibitive computational costs and memory requirements. To reduce the memory and computational footprint, dynamical low-rank approximation (DLRA) has proven to be a promising approach. DLRA represents the solution as a low-rank tensor factorization and evolves the resulting low-rank factors in time. A central challenge in DLRA is to find time integration schemes that are robust to the arising small singular values. A robust parallel basis update and Galerkin integrator, which simultaneously evolves all low-rank factors, has recently been derived for matrix differential equations. This work extends the parallel low-rank matrix integrator to Tucker tensors and general tree tensor networks, yielding an algorithm in which all bases and connecting tensors are evolved in parallel over a time step. We formulate the algorithm, provide a robust error bound, and demonstrate the efficiency of the new integrators for problems in quantum many-body physics, uncertainty quantification, and radiative transfer. Reproducibility of computational results. This paper has been awarded the “SIAM Reproducibility Badge: Code and data available” as a recognition that the authors have followed reproducibility principles valued by SISC and the scientific computing community. Code and data that allow readers to reproduce the results in this paper are available at https://github.com/JonasKu/Publication-Parallel-BUG-for-TTNs and in the supplementary materials ( Publication-Parallel-BUG-for-TTNs-main.zip [112 KB]). [Formula: see text]

DOI
10.1137/24m1714502

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Abstract. Computing the numerical solution to high-dimensional tensor differential equations can lead to prohibitive computational costs and memory requirements. To reduce the memory and computational footprint, dynamical low-rank approximation (DLRA) has proven to be a promising approach. DLRA represents the solution as a low-rank tensor factorization and evolves the resulting low-rank factors in time. A central challenge in DLRA is to find time integration schemes that are robust to the arising small singular values. A robust parallel basis update and Galerkin integrator, which simultaneously evolves all low-rank factors, has recently been derived for matrix differential equations. This work extends the parallel low-rank matrix integrator to Tucker tensors and general tree tensor networks, yielding an algorithm in which all bases and connecting tensors are evolved in parallel over a time step. We formulate the algorithm, provide a robust error bound, and demonstrate the efficiency of the new integrators for problems in quantum many-body physics, uncertainty quantification, and radiative transfer. Reproducibility of computational results. This paper has been awarded the “SIAM Reproducibility Badge: Code and data available” as a recognition that the authors have followed reproducibility principles valued by SISC and the scientific computing community. Code and data that allow readers to reproduce the results in this paper are available at https://github.com/JonasKu/Publication-Parallel-BUG-for-TTNs and in the supplementary materials ( Publication-Parallel-BUG-for-TTNs-main.zip [112 KB]). [Formula: see text]
Abstract. A rank-adaptive integrator for the approximate solution of high-order tensor differential equations by tree tensor networks is proposed and analyzed. In a recursion from the leaves to the root, the integrator updates bases and then evolves connection tensors by a Galerkin method in the augmented subspace spanned by the new and old bases. This is followed by rank truncation within a specified error tolerance. The memory requirements are linear in the order of the tensor and linear in the maximal mode dimension. The integrator is robust to small singular values of matricizations of the connection tensors. Up to the rank truncation error, which is controlled by the given error tolerance, the integrator preserves norm and energy for Schrödinger equations, and it dissipates the energy in gradient systems. Numerical experiments with a basic quantum spin system illustrate the behavior of the proposed algorithm.
Dynamical low-rank approximation in the Tucker tensor format of given large time-dependent tensors and of tensor differential equations is the subject of this paper. In particular, a discrete time integration method for rank-constrained Tucker tensors is presented and analyzed. It extends the known projector-splitting integrator for dynamical low-rank approximation of matrices to Tucker tensors and is shown to inherit the same favorable properties. The integrator is based on iteratively applying the matrix projector-splitting integrator to tensor unfoldings but with inexact solution in a substep. It has the property that it reconstructs time-dependent Tucker tensors of the given rank exactly. The integrator is also shown to be robust to the presence of small singular values in the tensor unfoldings. Numerical examples with time-dependent problems from quantum physics and tensor optimization methods illustrate our theoretical results.
We study low-rank tensor methods for the numerical solution of Schrödinger's equation with time-independent and explicitly time-dependent Hamiltonians, motivated by large-scale simulations of many-body quantum systems and quantum computing devices subject to time-dependent control pulses. We outline the recent application of the "basis update and Galerkin" (BUG) method for tensor trains, and describe the established TDVP and TDVP-2 algorithms based on the time-dependent variational principle. For comparison, we also consider the BUG method in the Tucker format. All these approaches enable memory efficient representations of partially entangled quantum states and thereby mitigate the exponential cost of conventional state-vector formulations. The rank-adaptivity relies on the truncated singular value decomposition, in which the rank of a matrix is reduced by setting its smallest singular values to zero, based on a threshold parameter that controls the truncation error. Numerical experiments on representative time-independent and time-dependent Hamiltonian models quantify the tradeoff between accuracy and compression across methods, with particular attention to the interplay between the time-step and the truncation threshold, and how the computational effort scales with the number of sub-systems in the quantum system.
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.
We develop a novel time-evolution algorithm for matrix product states based on the recently introduced hybrid tensor network (hTN) framework. We retain the tensors close to the boundary on the classical computer and offload the highly entangled inner ones to the quantum computer. In our variant, we employ the Basis Update and Galerkin (BUG) integrator to time-evolve the classical tensors, and we develop a coupling scheme between the classical and quantum parts. Our framework admits modular combination with any quantum time-evolution method, such as (classically pre-optimized) Trotterization. The ratio of classical and quantum tensor degrees of freedom can be dynamically adjusted during the time evolution, which can be advantageous when the classical memory requirements become prohibitive. The quantum and classical components can run in parallel during a single time step and are not constrained by synchronization barriers or mid-circuit measurements. We describe the detailed steps and pseudocode for our algorithm specialized for tensor networks originating from the matrix product state Ansatz.
Time evolution of tensor-network states is a central tool for studying nonequilibrium dynamics in strongly correlated quantum systems. In the past decade, using the time-dependent variational principle (TDVP) discretized by projector-splitting has become the gold standard for evolving matrix product states (MPS) with long-range Hamiltonians. More recently, a conceptually different class of discretizations of the TDVP, the class of Basis Update and Galerkin (BUG) integrators, has been developed within the framework of dynamical low-rank approximation, offering an alternative, more flexible approach. In this work, we formulate two BUG integrators explicitly for MPS. The BUG integrators result in "single-site" MPS integrators that are robust with respect to small singular values, avoid backward-in-time substeps, and naturally allow for the adaptive choice of bond dimensions. We consider the augmented BUG integrator of first order and the midpoint BUG integrator of second order and clarify their relation to the projector-splitting discretization of the TDVP. Using representative models of strongly correlated quantum systems, like the XY spin model with long-range interaction and two-dimensional lattice models of fermions and spins of various lengths, we perform a systematic numerical comparison between BUG and projector-splitting time discretizations of the continuous-time TDVP, focusing on scalability, numerical complexity, and accuracy. We find that BUG integrators, due to their reduced numerical cost and the flexibility of the concept, provide a competitive and, in certain regimes, advantageous alternative to the well-established time-stepping by projector-splitting in TDVP, especially in models with large local dimensions, and in cases where observables are extracted with high temporal resolution.