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Physical Review Research

Adapting the Harrow-Hassidim-Lloyd algorithm to quantum many-body theory

Nishanth Baskaran, Abhishek Singh Rawat, Akshaya Jayashankar, Dibyajyoti Chakravarti, Kenji Sugisaki, Shibdas Roy, Sudhindu Bikash Mandal, D. Mukherjee, V. S. Prasannaa

Published Nov 3, 2023• 14 citations
Publisher

Abstract

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 (nonunitary) linearized coupled cluster theory, where the term ``light molecular systems'' refers to those molecules whose constituent atoms have low atomic number. For the purposes of practical computations, we make suitable changes to the HHL framework. This entails two aspects: (1) Adapt, prescribing a novel scaling approach that allows one to scale any arbitrary Hermitian matrix, $A$, that in turn dictates the controlled-rotation angles without having to precompute the eigenvalues of $A$, and yet achieve a reasonably high precision in $|x\ensuremath{\rangle}$, and (2) Lite, for which we devise techniques that reduce the depth of the relevant quantum 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.

DOI
10.1103/physrevresearch.5.043113

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Although the Harrow-Hassidim-Lloyd (HHL) algorithm offers an exponential speedup in system size for treating linear equations of the form A x ⃗ = b ⃗ on quantum computers when compared to their traditional counterparts, it faces a challenge related to the condition number ( κ ) scaling of the A matrix. In this work, we address the issue by introducing the postselection-improved HHL (Psi-HHL) framework that operates on a simple yet effective premise: subtracting mixed and wrong signals to extract correct signals while providing the benefit of optimal scaling in the condition number of A (denoted as κ ) for large κ scenarios. This approach, which leads to minimal increase in circuit depth, has the important practical implication of having to use substantially fewer shots relative to the traditional HHL algorithm. The term “signal” refers to a feature of | x 〉 . We design circuits for overlap and expectation value estimation in the Psi-HHL framework. We demonstrate performance of Psi-HHL via numerical simulations. We carry out two sets of computations, where we go up to 26-qubit calculations, to demonstrate the ability of Psi-HHL to handle situations involving large- κ matrices via (a) a set of toy matrices, for which we go up to size 64 × 64 and κ values of up to ≈ 1 × 10 6 , and (b) application to quantum chemistry, where we consider matrices up to size 256 × 256 that reach κ of about 393. The molecular systems that we consider are Li 2 , KH, RbH, and CsH.

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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 (nonunitary) linearized coupled cluster theory, where the term ``light molecular systems'' refers to those molecules whose constituent atoms have low atomic number. For the purposes of practical computations, we make suitable changes to the HHL framework. This entails two aspects: (1) Adapt, prescribing a novel scaling approach that allows one to scale any arbitrary Hermitian matrix, AAA, that in turn dictates the controlled-rotation angles without having to precompute the eigenvalues of AAA, and yet achieve a reasonably high precision in ∣x\ensuremath⟩|x\ensuremath{\rangle}∣x\ensuremath⟩, and (2) Lite, for which we devise techniques that reduce the depth of the relevant quantum 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.
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.
We extend the Harrow-Hassidim-Lloyd (HHL) algorithm, which is well-studied in the qubit framework, to its qutrit counterpart (which we call qutrit HHL, as opposed to qubit HHL, which is HHL using qubits), and develop a program for its implementation. We design Weyl-Heisenberg gadgets, the qutrit equivalents of Pauli gadgets, and come up with a practical implementation scheme for qutrit HHL. We test HHL with qutrits for simple matrices and verify the results against the expected outcomes. We apply the algorithm to quantum chemistry, and in particular, to the potential energy curve calculations of the model problem of the Hydrogen molecule in the split valence basis. We do so for two cases: 1-qutrit and 2-qutrit input states, where the latter makes use of our gadgets. We compare the number of qudits and the number of gates required between qubit and qutrit HHL implementations. In general, we find that for a fixed precision, the qutrit HHL circuit requires fewer number of qudits and comparable number of two-qudit gates than its qubit counterpart.
We propose a hybrid quantum-classical implementation of the Harrow-Hassidim-Lloyd (HHL) algorithm for the matrix inversion (linear-systems) problem, a key subroutine in quantum computing. Rather than claiming a new complexity result, we provide an assumption-explicit proof sketch, aligned with established literature, that contextualizes matrix inversion as Bounded-Error Quantum Polynomial Time (BQP)-complete and offers reduction-based intuition via Grover-type amplitude amplification. We implement HHL for 2 × 2, 4 × 4, and 8 × 8 Hermitian matrices using Qiskit and evaluate performance using simulator-based experiments with calibrated noise models and executions on IBM Quantum and IonQ backends. To enhance robustness on Noisy Intermediate-Scale Quantum (NISQ) hardware, we integrate measurement-error mitigation, zero-noise extrapolation, and post-selection, and we quantify performance using fidelity and mean squared error. Results from noiseless simulation, calibrated-noise simulation, and real-device execution show that mitigation improves reconstruction fidelity for small Hermitian systems, particularly for deeper circuits. These findings support mitigation-aware feasibility on current NISQ devices; however, they do not establish present-day runtime advantage over optimized classical solvers. The proposed workflow is relevant to quantum optimization, quantum machine learning, and quantum chemistry, where linear-system primitives arise frequently. Future work will focus on reducing phase-estimation depth (e.g., iterative or semiclassical variants), improving compilation and benchmarking transparency, and re-evaluating larger instances on higher-fidelity hardware.
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%\%%.
The limited capabilities of current quantum hardware significantly constrain the scale of experimental demonstrations of most quantum algorithmic primitives. This makes it challenging to perform benchmarking of the current hardware using useful quantum algorithms, i.e., application-oriented benchmarking. In particular, the Harrow-Hassidim-Lloyd (HHL) algorithm is a critical quantum linear algebra primitive, but the majority of the components of HHL are far out of the reach of noisy intermediate-scale quantum devices, which has led to the proposal of hybrid classical-quantum variants. The goal of this work is to further bridge the gap between proposed near-term friendly implementations of HHL and the kinds of quantum circuits that can be executed on noisy hardware. Our proposal adds to the existing literature of hybrid quantum algorithms for linear algebra that are more compatible with the current scale of quantum devices. Specifically, we propose two modifications to the Hybrid HHL algorithm proposed by Lee et al., leading to our algorithm Hybrid HHL++\hbox {HHL}^{++}HHL++ : (1) propose a novel algorithm for determining a scaling factor for the linear system matrix that maximizes the utility of the amount of ancillary qubits allocated to the phase estimation component of HHL, and (2) introduce a heuristic for compressing the HHL circuit. We demonstrate the efficacy of our work by running our modified Hybrid HHL on Quantinuum System Model H-series trapped-ion quantum computers to solve different problem instances of small-scale portfolio optimization problems, leading to the largest experimental demonstrations of HHL for an application to date.
Although the Harrow-Hassidim-Lloyd (HHL) algorithm offers an exponential speedup in system size for treating linear equations of the form A x ⃗ = b ⃗ on quantum computers when compared to their traditional counterparts, it faces a challenge related to the condition number ( κ ) scaling of the A matrix. In this work, we address the issue by introducing the postselection-improved HHL (Psi-HHL) framework that operates on a simple yet effective premise: subtracting mixed and wrong signals to extract correct signals while providing the benefit of optimal scaling in the condition number of A (denoted as κ ) for large κ scenarios. This approach, which leads to minimal increase in circuit depth, has the important practical implication of having to use substantially fewer shots relative to the traditional HHL algorithm. The term “signal” refers to a feature of | x 〉 . We design circuits for overlap and expectation value estimation in the Psi-HHL framework. We demonstrate performance of Psi-HHL via numerical simulations. We carry out two sets of computations, where we go up to 26-qubit calculations, to demonstrate the ability of Psi-HHL to handle situations involving large- κ matrices via (a) a set of toy matrices, for which we go up to size 64 × 64 and κ values of up to ≈ 1 × 10 6 , and (b) application to quantum chemistry, where we consider matrices up to size 256 × 256 that reach κ of about 393. The molecular systems that we consider are Li 2 , KH, RbH, and CsH.