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arXiv:2008.13295 · Physical Review A

Fast inversion, preconditioned quantum linear system solvers, fast Green's-function computation, and fast evaluation of matrix functions

Yu Tong, Dong An, Nathan Wiebe, Lin Lin

Published Sep 27, 2021• 86 citations
arXivHTMLPDF

Abstract

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.

DOI
10.1103/physreva.104.032422

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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 propose a class of randomized quantum algorithms for the task of sampling from matrix functions, without the use of quantum block encodings or any other coherent oracle access to the matrix elements. As such, our use of qubits is purely algorithmic and no additional qubits are required for quantum data structures. Our algorithms start from a classical data structure in which the matrix of interest is specified in the Pauli basis. For N × N Hermitian matrices, the space cost is log  ( N ) + 1 qubits and, depending on the structure of the matrices, the gate complexity can be comparable to state-of-the-art methods that use quantum data structures of up to size O ( N 2 ) , when considering equivalent end-to-end problems. Within our framework, we present a quantum linear system solver that allows one to sample properties of the solution vector, as well as algorithms for sampling properties of ground states and Gibbs states of Hamiltonians. As a concrete application, we combine these subroutines to present a scheme for calculating Green’s functions of quantum many-body systems. Published by the American Physical Society 2024
Even in cases where quantum linear solvers provide significant speedup compared to their classical counterparts, their performance depends on some of the same parameters. In particular, the condition number of the matrix which is to be inverted is a decisive parameter. A well known classical, and now quantum, remedy is to precondition the linear system Ax=bA x = bAx=b by premultiplying it by a matrix HHH in such a way that the condition number of HAHAHA is significantly smaller than the condition number of AAA. In this work, we focus on a family of preconditioners called domain decomposition. First, we prove that it is feasible to apply quantum domain decomposition. We provide upper bounds for the block-encoding parameters of the Poisson problem discretized by the finite element method and preconditioned by the two-level Additive Schwarz preconditioner (one of the most fundamental domain decomposition techniques). From these bounds, we deduce the complexity of the quantum linear system solver. Second, we focus on a particular choice of local solver within the domain decomposition preconditioner by applying recent work by [Deiml and Peterseim, \textit{Math. Comput.}, 2025] on the Bramble--Pasciak--Xu (BPX) preconditioner. Finally, we provide details on how the operators are implemented.
Preconditioning is a fundamental technique for accelerating classical linear system solvers, and understanding when its benefits persist in quantum linear system (QLS) solvers is important for assessing the practical resource requirements of quantum linear algebra. In QLS algorithms, however, the potential advantage of preconditioning may be offset by the normalization overhead incurred by composing separate block-encodings of the system matrix and the preconditioner, as observed in recent work. This limitation leaves open whether additional algebraic structure can make preconditioning effective in quantum access models. Motivated by this question, we show that Pauli-structured representations of both the system matrix and the preconditioner allow the preconditioned operator to be accessed through regrouped Pauli expansions. In this setting, algebraic regrouping of Pauli products can reduce the Pauli coefficient weight of the preconditioned operator, thereby altering the normalization parameters relevant to quantum algorithms. We derive explicit size and coefficient-weight bounds for the regrouped Pauli representations, and we trace their consequences for both direct block-encoding constructions and randomized Pauli linear system solvers. These results identify when Pauli-structured preconditioning can reduce the effective complexity parameters of QLS algorithms, rather than merely improving the classical condition number. Numerical experiments on a finite-dimensional synthetic benchmark show reductions in norm-aware direct block-encoding diagnostics and in the randomized QLS per-sample depth proxy.
We propose a class of randomized quantum algorithms for the task of sampling from matrix functions, without the use of quantum block encodings or any other coherent oracle access to the matrix elements. As such, our use of qubits is purely algorithmic, and no additional qubits are required for quantum data structures. Our algorithms start from a classical data structure in which the matrix of interest is specified in the Pauli basis. For N×NN\times NN×N Hermitian matrices, the space cost is log⁡(N)+1\log(N)+1log(N)+1 qubits and depending on the structure of the matrices, the gate complexity can be comparable to state-of-the-art methods that use quantum data structures of up to size O(N2)O(N^2)O(N2), when considering equivalent end-to-end problems. Within our framework, we present a quantum linear system solver that allows one to sample properties of the solution vector, as well as algorithms for sampling properties of ground states and Gibbs states of Hamiltonians. As a concrete application, we combine these sub-routines to present a scheme for calculating Green's functions of quantum many-body systems.
Modeling hydrological fracture networks is a hallmark challenge in computational earth sciences. Accurately predicting critical features of fracture systems, e.g. percolation, can require solving large linear systems far beyond current or future high performance capabilities. Quantum computers can theoretically bypass the memory and speed constraints faced by classical approaches, however several technical issues must first be addressed. Chief amongst these difficulties is that such systems are often ill-conditioned, i.e. small changes in the system can produce large changes in the solution, which can slow down the performance of linear solving algorithms. We test several existing quantum techniques to improve the condition number, but find they are insufficient. We then introduce the inverse Laplacian preconditioner, which improves the scaling of the condition number of the system from O(N) to [Formula: see text] and admits a quantum implementation. These results are a critical first step in developing a quantum solver for fracture systems, both advancing the state of hydrological modeling and providing a novel real-world application for quantum linear systems algorithms.
Quantum computation offers a promising alternative to classical computing methods in many areas of numerical science, with algorithms that make use of the unique way in which quantum computers store and manipulate data often achieving dramatic improvements in performance over their classical counterparts. The potential efficiency of quantum computers is particularly important for numerical simulations, where the capabilities of classical computing systems are often insufficient for the analysis of real-world problems. In this work, we study problems involving the solution of matrix equations, for which there currently exists no efficient, general quantum procedure. We develop a generalization of the Harrow/Hassidim/Lloyd algorithm by providing an alternative unitary for eigenphase estimation. This unitary, which we have adopted from research in the area of quantum walks, has the advantage of being well defined for any arbitrary matrix equation, thereby allowing the solution procedure to be directly implemented on quantum hardware for any well-conditioned system. The procedure is most useful for sparse matrix equations, as it allows for the inverse of a matrix to be applied with O(Nnzlog⁡(N))\mathcal{O}\left(N_{nz}\log\left(N\right)\right)O(Nnz​log(N)) complexity, where NNN is the number of unknowns, and NnzN_{nz}Nnz​ is the total number of nonzero elements in the system matrix. This efficiency is independent of the matrix structure, and hence the quantum procedure can outperform classical methods for many common system types. We show this using the example of sparse approximate inverse (SPAI) preconditioning, which involves the application of matrix inverses for matrices with Nnz=O(N)N_{nz}=\mathcal{O}\left(N\right)Nnz​=O(N).