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arXiv:2607.08220

Quantum linear solvers for quantum chemistry: prospects of exponential quantum advantage

Peniel Bertrand Tsemo, Kenji Sugisaki, Ishita Bhattacharjee, V. S. Prasannaa

quant-phphysics.atom-phphysics.chem-phSubmitted Jul 9, 2026• Announced Jul 10, 2026• 0 citations
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Abstract

Quantum linear solvers (QLSs) can offer the potential for exponential quantum advantage in solving quantum chemical problems, but its assessment hinges on determining the condition number ($κ$) scaling, which itself is computationally challenging. While a recent work applied the Harrow-Hassidim-Lloyd (HHL) algorithm to single-reference linearized coupled cluster equations (SRLCC), the validity of the HHL-SRLCC framework is restricted to weakly correlated regimes. A general treatment requires a formulation that can access strongly correlated regions. We thus begin by extending the QLS-SRLCC framework to its multi-reference form, which is based on the internally contracted multi-reference LCC method (QLS-icMRLCC). We then analyze $κ$ scaling using three complementary diagnostics that range from explicit computations to use of indirect structural indicators: (i) direct calculations of $κ$, (ii) scaling of the ratio of maximum to minimum diagonal entries of an A matrix, and (iii) structural analyses of the A matrices based on a recently proposed conjecture, which we adapt to the QLS-LCC problem. The three approaches yield consistent predictions, indicating a polylogarithmic $κ$ scaling in system size. This finding, when combined with our arguments on sub-linear scaling of sparsity, supports the prospects of exponential advantage using QLSs for the LCC problem. Finally, numerical calculations on potential energy curves of model systems containing up to four atoms recover the ground state energies with errors relative to benchmark classical methods not exceeding 0.009$\%$.

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Quantum linear solvers (QLSs) can offer the potential for exponential quantum advantage in solving quantum chemical problems, but its assessment hinges on determining the condition number (κκκ) scaling, which itself is computationally challenging. While a recent work applied the Harrow-Hassidim-Lloyd (HHL) algorithm to single-reference linearized coupled cluster equations (SRLCC), the validity of the HHL-SRLCC framework is restricted to weakly correlated regimes. A general treatment requires a formulation that can access strongly correlated regions. We thus begin by extending the QLS-SRLCC framework to its multi-reference form, which is based on the internally contracted multi-reference LCC method (QLS-icMRLCC). We then analyze κκκ scaling using three complementary diagnostics that range from explicit computations to use of indirect structural indicators: (i) direct calculations of κκκ, (ii) scaling of the ratio of maximum to minimum diagonal entries of an A matrix, and (iii) structural analyses of the A matrices based on a recently proposed conjecture, which we adapt to the QLS-LCC problem. The three approaches yield consistent predictions, indicating a polylogarithmic κκκ scaling in system size. This finding, when combined with our arguments on sub-linear scaling of sparsity, supports the prospects of exponential advantage using QLSs for the LCC problem. Finally, numerical calculations on potential energy curves of model systems containing up to four atoms recover the ground state energies with errors relative to benchmark classical methods not exceeding 0.009%\%%.
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Solving systems of linear equations is a key subroutine in many quantum algorithms. In the last 15 years, many quantum linear solvers (QLS) have been developed, competing to achieve the best asymptotic worst-case complexity. Most QLS assume fault-tolerant quantum computers, so they cannot yet be benchmarked on real hardware. Because an algorithm with better asymptotic scaling can underperform on instances of practical interest, the question of which of these algorithms is the most promising remains open. In this work, we implement a method to partially address this question. We consider four well-known QLS algorithms which directly implement an approximate matrix inversion function: the Harrow-Hassidim-Lloyd algorithm, two algorithms utilizing a linear combination of unitaries, and one utilizing the quantum singular value transformation (QSVT). These methods, known as functional QLS, share nearly identical assumptions about the problem setup and oracle access. Their computational cost is dominated by query calls to a matrix oracle encoding the problem one wants to solve. We provide formulas to count the number of queries needed to solve specific problem instances; these can be used to benchmark the algorithms on real-life instances, under benevolent, idealized assumptions, without requiring access to quantum hardware to implement the procedure. We select three data sets: random generated instances that obey the assumptions of functional QLS, linear systems from simplex iterations on MIPLIB, and Poisson equations. Our methods can be easily extended to other data sets and provide a high-level guide to evaluate the performance of a QLS algorithm. In particular, our work shows that HHL underperforms in comparison to the other methods across all data sets, often by orders of magnitude, while the Chebyshev-approximation based methods typically have the best performance.
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Quantum linear system (QLS) solvers are a fundamental class of quantum algorithms used in many potential quantum computing applications, including machine learning and solving differential equations. The performance of quantum algorithms is often measured by their query complexity, which quantifies the number of oracle calls required to access the input. The main parameters determining the complexity of QLS solvers are the condition number κκκ and sparsity sss of the linear system, and the target error εεε. To date, the best known query-complexity lower bound is Ω(κlog⁡(1/ε))Ω(κ\log(1/ε))Ω(κlog(1/ε)), which establishes the optimality of the most recent QLS solvers. The original proof of this lower bound is attributed to Harrow and Kothari, but their result is unpublished. Furthermore, when discussing a more general lower bound including the sparsity sss of the linear system, it has become folklore that it should read as Ω(κslog⁡(1/ε))Ω( κ\sqrt{s}\log(1/ε))Ω(κs​log(1/ε)). In this work, we establish the rigorous lower bound capturing the sparsity dependence of QLS. We prove the lower bound of Ω(κs)Ω(κ\sqrt{s})Ω(κs​) for any quantum algorithm that solves QLS with constant error. While the dependence on all parameters κ,s,εκ,s,εκ,s,ε remains an open problem, our result provides a crucial stepping stone toward the complete characterization of QLS complexity.
Rapid progress in developing near- and long-term quantum algorithms for quantum chemistry has provided us with an impetus to move beyond traditional approaches and explore new ways to apply quantum computing to electronic structure calculations. In this work, we identify the connection between quantum many-body theory and a quantum linear solver, and implement the Harrow-Hassidim-Lloyd (HHL) algorithm to make precise predictions of correlation energies for light molecular systems via the (non-unitary) linearised coupled cluster theory. We alter the HHL algorithm to integrate two novel aspects- (a) we prescribe a novel scaling approach that allows one to scale any arbitrary symmetric positive definite matrix A, to solve for Ax = b and achieve x with reasonable precision, all the while without having to compute the eigenvalues of A, and (b) we devise techniques that reduce the depth of the overall circuit. In this context, we introduce the following variants of HHL for different eras of quantum computing- AdaptHHLite in its appropriate forms for noisy intermediate scale quantum (NISQ), late-NISQ, and the early fault-tolerant eras, as well as AdaptHHL for the fault-tolerant quantum computing era. We demonstrate the ability of the NISQ variant of AdaptHHLite to capture correlation energy precisely, while simultaneously being resource-lean, using simulation as well as the 11-qubit IonQ quantum hardware.
Solving linear systems of equations plays a fundamental role in numerous computational problems from different fields of science. The widespread use of numerical methods to solve these systems motivates investigating the feasibility of solving linear systems problems using quantum computers. In this work, we provide a survey of the main advances in quantum linear systems algorithms, together with some applications. We summarize and analyze the main ideas behind some of the algorithms for the quantum linear systems problem in the literature. The analysis begins by examining the Harrow-Hassidim-Lloyd (HHL) solver. We note its limitations and reliance on computationally expensive quantum methods, then highlight subsequent research efforts which aimed to address these limitations and optimize runtime efficiency and precision via various paradigms. We focus in particular on the post-HHL enhancements which have paved the way towards optimal lower bounds with respect to error tolerance and condition number. By doing so, we propose a taxonomy that categorizes these studies. Furthermore, by contextualizing these developments within the broader landscape of quantum computing, we explore the foundational work that have inspired and informed their development, as well as subsequent refinements. Finally, we discuss the potential applications of these algorithms in differential equations, quantum machine learning, and many-body physics.