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arXiv:2604.16118

Low-rank eigenvalue solvers for block-sparse matrix product states

Markus Bachmayr, Sebastian Krämer, Max J. Pfeffer

Published Apr 17, 2026• 0 citations
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Abstract

We consider an iterative eigensolver for Schrödinger equations that constructs low-rank approximations of eigenfunctions with accuracy-adapted ranks, with particular focus on fermionic Schrödinger equations in second-quantized form and on matrix product state approximations enforcing particle number conservation. We provide a complete analysis of a solver based on preconditioned inverse iteration combined with rank truncation and propose a generalization to subspace iteration for the joint approximation of several eigenspaces. The practical performance of the method is illustrated by numerical tests for several model problems.

DOI
10.48550/arxiv.2604.16118

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We consider an iterative eigensolver for Schrödinger equations that constructs low-rank approximations of eigenfunctions with accuracy-adapted ranks, with particular focus on fermionic Schrödinger equations in second-quantized form and on matrix product state approximations enforcing particle number conservation. We provide a complete analysis of a solver based on preconditioned inverse iteration combined with rank truncation and propose a generalization to subspace iteration for the joint approximation of several eigenspaces. The practical performance of the method is illustrated by numerical tests for several model problems.
The eigenvectors of the particle number operator in second quantization are characterized by the block sparsity of their matrix product state representations. This is shown to generalize to other classes of operators. Imposing block sparsity yields a scheme for conserving the particle number that is commonly used in applications in physics. Operations on such block structures, their rank truncation, and implications for numerical algorithms are discussed. Explicit and rank-reduced matrix product operator representations of one- and two-particle operators are constructed that operate only on the non-zero blocks of matrix product states.
Abstract The eigenvectors of the particle number operator in second quantization are characterized by the block sparsity of their matrix product state representations. This is shown to generalize to other classes of operators. Imposing block sparsity yields a scheme for conserving the particle number that is commonly used in applications in physics. Operations on such block structures, their rank truncation, and implications for numerical algorithms are discussed. Explicit and rank-reduced matrix product operator representations of one- and two-particle operators are constructed that operate only on the non-zero blocks of matrix product states.
In this work, the task to find a simultaneous low rank approximation of several lowest eigenpairs of a matrix-valued symmetric operator is considered. This problem arises, for instance, in the density matrix renormalization group algorithm (DMRG) for the accurate simulation of quantum chains. The usual approach is to compute the desired set of eigenvectors and then to identify a low rank approximation by truncating the singular value decomposition (SVD). Since SVD truncation is a norm projection, this yields only suboptimal results for the eigenvalues. As an alternative, this article explores a direct trace minimization on the intersection of the Stiefel and a low rank manifold using a Riemannian optimization method, which gives better approximations to the eigenspace. A second algorithm based on alternating optimization is also considered but is less stable. Compared to SVD truncation, the proposed Riemannian method can be seen as a more natural choice for a subsolver in the DMRG algorithm and appears to yield better results when applied to spin chains, for which the singular values of the exact eigenvectors decay only moderately.
Preconditioning is the most widely used and effective way for treating ill-conditioned linear systems in the context of classical iterative linear system solvers. We introduce a quantum primitive called fast inversion, which can be used as a preconditioner for solving quantum linear systems. The key idea of fast inversion is to directly block encode a matrix inverse through a quantum circuit implementing the inversion of eigenvalues via classical arithmetics. We demonstrate the application of preconditioned linear system solvers for computing single-particle Green's functions of quantum many-body systems, which are widely used in quantum physics, chemistry, and materials science. We analyze the complexities in three scenarios: the Hubbard model, the quantum many-body Hamiltonian in the plane-wave-dual basis, and the Schwinger model. We also provide a method for performing Green's function calculation in second quantization within a fixed-particle manifold and note that this approach may be valuable for simulation more broadly. Aside from solving linear systems, fast inversion also allows us to develop fast algorithms for computing matrix functions, such as the efficient preparation of Gibbs states. We introduce two efficient approaches for such a task, based on the contour-integral formulation and the inverse transform, respectively.
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 propose inexact subspace iteration for solving high-dimensional eigenvalue problems with low-rank structure. Inexactness stems from low-rank compression, enabling efficient representation of high-dimensional vectors in a low-rank tensor format. A primary challenge in these methods is that standard operations, such as matrix-vector products and linear combinations, increase tensor rank, necessitating rank truncation and hence approximation. We compare the proposed methods with an existing inexact Lanczos method with low-rank compression. This method constructs an approximate orthonormal Krylov basis, which is often difficult to represent accurately in low-rank tensor formats, even when the eigenvectors themselves exhibit low-rank structure. In contrast, inexact subspace iteration uses approximate eigenvectors (Ritz vectors) directly as a subspace basis, bypassing the need for an orthonormal Krylov basis. Our analysis and numerical experiments demonstrate that inexact subspace iteration is much more robust to rank-truncation errors compared to the inexact Lanczos method. We also demonstrate that rank-truncated subspace iteration can converge for problems where the DMRG method stagnates. Furthermore, the proposed subspace iteration methods do not require a Hermitian matrix, in contrast to DMRG, which is designed specifically for Hermitian matrices.