arXiv subjects

Dominic W. Berry

Publications and source records attributed to Dominic W. Berry.

At least 37 records · Page 2Linked to original sources

arXiv2025

Quantum Linear System Solvers: A Survey of Algorithms and Applications

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.

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arXiv2024

Rapid initial state preparation for the quantum simulation of strongly correlated molecules

Studies on quantum algorithms for ground state energy estimation often assume perfect ground state preparation; however, in reality the initial state will have imperfect overlap with the true ground state. Here we address that problem in two ways: by faster preparation of matrix product state (MPS) approximations, and more efficient filtering of the prepared state to find the ground state energy. We show how to achieve unitary synthesis with a Toffoli complexity about $7 \times$ lower than that in prior work, and use that to derive a more efficient MPS preparation method. For filtering we present two different approaches: sampling and binary search. For both we use the theory of window functions to avoid large phase errors and minimise the complexity. We find that the binary search approach provides better scaling with the overlap at the cost of a larger constant factor, such that it will be preferred for overlaps less than about $0.003$. Finally, we estimate the total resources to perform ground state energy estimation of Fe-S cluster systems, including the FeMo cofactor by estimating the overlap of different MPS initial states with potential ground-states of the FeMo cofactor using an extrapolation procedure. {With a modest MPS bond dimension of 4000, our procedure produces an estimate of $\sim 0.9$ overlap squared with a candidate ground-state of the FeMo cofactor, producing a total resource estimate of $7.3 \times 10^{10}$ Toffoli gates; neglecting the search over candidates and assuming the accuracy of the extrapolation, this validates prior estimates that used perfect ground state overlap. This presents an example of a practical path to prepare states of high overlap in a challenging-to-compute chemical system.

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arXiv2024

Quantum Simulation of Realistic Materials in First Quantization Using Non-local Pseudopotentials

This paper improves and demonstrates the usefulness of the first quantized plane-wave algorithms for the quantum simulation of electronic structure, developed by Babbush et al. and Su et al. We describe the first quantum algorithm for first quantized simulation that accurately includes pseudopotentials. We focus on the Goedecker-Tetter-Hutter (GTH) pseudopotential, which is among the most accurate and widely used norm-conserving pseudopotentials enabling the removal of core electrons from the simulation. The resultant screened nuclear potential regularizes cusps in the electronic wavefunction so that orders of magnitude fewer plane waves are required for a chemically accurate basis. Despite the complicated form of the GTH pseudopotential, we are able to block encode the associated operator without significantly increasing the overall cost of quantum simulation. This is surprising since simulating the nuclear potential is much simpler without pseudopotentials, yet is still the bottleneck. We also generalize prior methods to enable the simulation of materials with non-cubic unit cells, which requires nontrivial modifications. Finally, we combine these techniques to estimate the block-encoding costs for commercially relevant instances of heterogeneous catalysis (e.g. carbon monoxide adsorption on transition metals) and compare to the quantum resources needed to simulate materials in second quantization. We conclude that for computational cells with many particles, first quantization often requires meaningfully less spacetime volume.

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arXiv2024

Quantum algorithm for time-dependent differential equations using Dyson series

Time-dependent linear differential equations are a common type of problem that needs to be solved in classical physics. Here we provide a quantum algorithm for solving time-dependent linear differential equations with logarithmic dependence of the complexity on the error and derivative. As usual, there is an exponential improvement over classical approaches in the scaling of the complexity with the dimension, with the caveat that the solution is encoded in the amplitudes of a quantum state. Our method is to encode the Dyson series in a system of linear equations, then solve via the optimal quantum linear equation solver. Our method also provides a simplified approach in the case of time-independent differential equations.

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arXiv2024

Doubling Efficiency of Hamiltonian Simulation via Generalized Quantum Signal Processing

Quantum signal processing provides an optimal procedure for simulating Hamiltonian evolution on a quantum computer using calls to a block encoding of the Hamiltonian. In many situations it is possible to control between forward and reverse steps with almost identical cost to a simple controlled operation. We show that it is then possible to reduce the cost of Hamiltonian simulation by a factor of 2 using the recent results of generalised quantum signal processing.

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arXiv2023

Further improving quantum algorithms for nonlinear differential equations via higher-order methods and rescaling

The solution of large systems of nonlinear differential equations is needed for many applications in science and engineering. In this study, we present three main improvements to existing quantum algorithms based on the Carleman linearisation technique. First, by using a high-precision technique for the solution of the linearised differential equations, we achieve logarithmic dependence of the complexity on the error and near-linear dependence on time. Second, we demonstrate that a rescaling technique can considerably reduce the cost, which would otherwise be exponential in the Carleman order for a system of ODEs, preventing a quantum speedup for PDEs. Third, we provide improved, tighter bounds on the error of Carleman linearisation. We apply our results to a class of discretised reaction-diffusion equations using higher-order finite differences for spatial resolution. We show that providing a stability criterion independent of the discretisation can conflict with the use of the rescaling due to the difference between the max-norm and 2-norm. An efficient solution may still be provided if the number of discretisation points is limited, as is possible when using higher-order discretisations.

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arXiv2023

Analyzing Prospects for Quantum Advantage in Topological Data Analysis

Lloyd et al. were first to demonstrate the promise of quantum algorithms for computing Betti numbers, a way to characterize topological features of data sets. Here, we propose, analyze, and optimize an improved quantum algorithm for topological data analysis (TDA) with reduced scaling, including a method for preparing Dicke states based on inequality testing, a more efficient amplitude estimation algorithm using Kaiser windows, and an optimal implementation of eigenvalue projectors based on Chebyshev polynomials. We compile our approach to a fault-tolerant gate set and estimate constant factors in the Toffoli complexity. Our analysis reveals that super-quadratic quantum speedups are only possible for this problem when targeting a multiplicative error approximation and the Betti number grows asymptotically. Further, we propose a dequantization of the quantum TDA algorithm that shows that having exponentially large dimension and Betti number are necessary, but insufficient conditions, for super-polynomial advantage. We then introduce and analyze specific problem examples which have parameters in the regime where super-polynomial advantages may be achieved, and argue that quantum circuits with tens of billions of Toffoli gates can solve seemingly classically intractable instances.

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arXiv2023

Exponential quantum speedup in simulating coupled classical oscillators

We present a quantum algorithm for simulating the classical dynamics of $2^n$ coupled oscillators (e.g., $2^n$ masses coupled by springs). Our approach leverages a mapping between the Schrödinger equation and Newton's equation for harmonic potentials such that the amplitudes of the evolved quantum state encode the momenta and displacements of the classical oscillators. When individual masses and spring constants can be efficiently queried, and when the initial state can be efficiently prepared, the complexity of our quantum algorithm is polynomial in $n$, almost linear in the evolution time, and sublinear in the sparsity. As an example application, we apply our quantum algorithm to efficiently estimate the kinetic energy of an oscillator at any time. We show that any classical algorithm solving this same problem is inefficient and must make $2^{Ω(n)}$ queries to the oracle and, when the oracles are instantiated by efficient quantum circuits, the problem is BQP-complete. Thus, our approach solves a potentially practical application with an exponential speedup over classical computers. Finally, we show that under similar conditions our approach can efficiently simulate more general classical harmonic systems with $2^n$ modes.

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arXiv2023

Quantum computation of stopping power for inertial fusion target design

Stopping power is the rate at which a material absorbs the kinetic energy of a charged particle passing through it -- one of many properties needed over a wide range of thermodynamic conditions in modeling inertial fusion implosions. First-principles stopping calculations are classically challenging because they involve the dynamics of large electronic systems far from equilibrium, with accuracies that are particularly difficult to constrain and assess in the warm-dense conditions preceding ignition. Here, we describe a protocol for using a fault-tolerant quantum computer to calculate stopping power from a first-quantized representation of the electrons and projectile. Our approach builds upon the electronic structure block encodings of Su et al. [PRX Quantum 2, 040332 2021], adapting and optimizing those algorithms to estimate observables of interest from the non-Born-Oppenheimer dynamics of multiple particle species at finite temperature. Ultimately, we report logical qubit requirements and leading-order Toffoli costs for computing the stopping power of various projectile/target combinations relevant to interpreting and designing inertial fusion experiments. We estimate that scientifically interesting and classically intractable stopping power calculations can be quantum simulated with roughly the same number of logical qubits and about one hundred times more Toffoli gates than is required for state-of-the-art quantum simulations of industrially relevant molecules such as FeMoCo or P450.

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arXiv2023

Approaching optimal entangling collective measurements on quantum computing platforms

Entanglement is a fundamental feature of quantum mechanics and holds great promise for enhancing metrology and communications. Much of the focus of quantum metrology so far has been on generating highly entangled quantum states that offer better sensitivity, per resource, than what can be achieved classically. However, to reach the ultimate limits in multi-parameter quantum metrology and quantum information processing tasks, collective measurements, which generate entanglement between multiple copies of the quantum state, are necessary. Here, we experimentally demonstrate theoretically optimal single- and two-copy collective measurements for simultaneously estimating two non-commuting qubit rotations. This allows us to implement quantum-enhanced sensing, for which the metrological gain persists for high levels of decoherence, and to draw fundamental insights about the interpretation of the uncertainty principle. We implement our optimal measurements on superconducting, trapped-ion and photonic systems, providing an indication of how future quantum-enhanced sensing networks may look.

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arXiv2023

Optimum phase estimation with two control qubits

Phase estimation is used in many quantum algorithms, particularly in order to estimate energy eigenvalues for quantum systems. When using a single qubit as the probe (used to control the unitary we wish to estimate the eigenvalue of), it is not possible to measure the phase with a minimum mean-square error. In standard methods, there would be a logarithmic (in error) number of control qubits needed in order to achieve this minimum error. Here show how to perform this measurement using only two control qubits, thereby reducing the qubit requirements of the quantum algorithm. Our method corresponds to preparing the optimal control state one qubit at a time, while it is simultaneously consumed by the measurement procedure.

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arXiv2023

Fault-tolerant quantum simulation of materials using Bloch orbitals

The simulation of chemistry is among the most promising applications of quantum computing. However, most prior work exploring algorithms for block-encoding, time-evolving, and sampling in the eigenbasis of electronic structure Hamiltonians has either focused on modeling finite-sized systems, or has required a large number of plane wave basis functions. In this work, we extend methods for quantum simulation with Bloch orbitals constructed from symmetry-adapted atom-centered orbitals so that one can model periodic \textit{ab initio} Hamiltonians using only a modest number of basis functions. We focus on adapting existing algorithms based on combining qubitization with tensor factorizations of the Coulomb operator. Significant modifications of those algorithms are required to obtain an asymptotic speedup leveraging translational (or, more broadly, Abelian) symmetries. We implement block encodings using known tensor factorizations and a new Bloch orbital form of tensor hypercontraction. Finally, we estimate the resources required to deploy our algorithms to classically challenging model materials relevant to the chemistry of Lithium Nickel Oxide battery cathodes within the surface code.

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arXiv2023

Quantum simulation of exact electron dynamics can be more efficient than classical mean-field methods

Quantum algorithms for simulating electronic ground states are slower than popular classical mean-field algorithms such as Hartree-Fock and density functional theory, but offer higher accuracy. Accordingly, quantum computers have been predominantly regarded as competitors to only the most accurate and costly classical methods for treating electron correlation. However, here we tighten bounds showing that certain first quantized quantum algorithms enable exact time evolution of electronic systems with exponentially less space and polynomially fewer operations in basis set size than conventional real-time time-dependent Hartree-Fock and density functional theory. Although the need to sample observables in the quantum algorithm reduces the speedup, we show that one can estimate all elements of the $k$-particle reduced density matrix with a number of samples scaling only polylogarithmically in basis set size. We also introduce a more efficient quantum algorithm for first quantized mean-field state preparation that is likely cheaper than the cost of time evolution. We conclude that quantum speedup is most pronounced for finite temperature simulations and suggest several practically important electron dynamics problems with potential quantum advantage.

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arXiv2022

Doubling the order of approximation via the randomized product formula

Randomization has been applied to Hamiltonian simulation in a number of ways to improve the accuracy or efficiency of product formulas. Deterministic product formulas are often constructed in a symmetric way to provide accuracy of even order 2k. We show that by applying randomized corrections, it is possible to more than double the order to 4k + 1 (corresponding to a doubling of the order of the error). In practice, applying the corrections in a quantum algorithm requires some structure to the Hamiltonian, for example the Pauli strings as are used in the simulation of quantum chemistry.

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arXiv2022

Nearly optimal quantum algorithm for generating the ground state of a free quantum field theory

We devise a quasilinear quantum algorithm for generating an approximation for the ground state of a quantum field theory (QFT). Our quantum algorithm delivers a super-quadratic speedup over the state-of-the-art quantum algorithm for ground-state generation, overcomes the ground-state-generation bottleneck of the prior approach and is optimal up to a polylogarithmic factor. Specifically, we establish two quantum algorithms -- Fourier-based and wavelet-based -- to generate the ground state of a free massive scalar bosonic QFT with gate complexity quasilinear in the number of discretized-QFT modes. The Fourier-based algorithm is limited to translationally invariant QFTs. Numerical simulations show that the wavelet-based algorithm successfully yields the ground state for a QFT with broken translational invariance. Furthermore, the cost of preparing particle excitations in the wavelet approach is independent of the energy scale. Our algorithms require a routine for generating one-dimensional Gaussian (1DG) states. We replace the standard method for 1DG-state generation, which requires the quantum computer to perform lots of costly arithmetic, with a novel method based on inequality testing that significantly reduces the need for arithmetic. Our method for 1DG-state generation is generic and could be extended to preparing states whose amplitudes can be computed on the fly by a quantum computer.

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arXiv2021

Efficient quantum computation of molecular forces and other energy gradients

While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular properties can be expressed an energy derivative, including molecular forces, which are essential for applications such as molecular dynamics simulations. Here, we introduce new quantum algorithms for computing molecular energy derivatives with significantly lower complexity than prior methods. Under cost models appropriate for noisy-intermediate scale quantum devices we demonstrate how low rank factorizations and other tomography schemes can be optimized for energy derivative calculations. We perform numerics revealing that our techniques reduce the number of circuit repetitions required by many orders of magnitude for even modest systems. In the context of fault-tolerant algorithms, we develop new methods of estimating energy derivatives with Heisenberg limited scaling incorporating state-of-the-art techniques for block encoding fermionic operators. Our results suggest that the calculation of forces on a single nucleus may be of similar cost to estimating energies of chemical systems, but that further developments are needed for quantum computers to meaningfully assist with molecular dynamics simulations.

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arXiv2021

Even more efficient quantum computations of chemistry through tensor hypercontraction

We describe quantum circuits with only $\widetilde{\cal O}(N)$ Toffoli complexity that block encode the spectra of quantum chemistry Hamiltonians in a basis of $N$ arbitrary (e.g., molecular) orbitals. With ${\cal O}(λ/ ε)$ repetitions of these circuits one can use phase estimation to sample in the molecular eigenbasis, where $λ$ is the 1-norm of Hamiltonian coefficients and $ε$ is the target precision. This is the lowest complexity that has been shown for quantum computations of chemistry within an arbitrary basis. Furthermore, up to logarithmic factors, this matches the scaling of the most efficient prior block encodings that can only work with orthogonal basis functions diagonalizing the Coloumb operator (e.g., the plane wave dual basis). Our key insight is to factorize the Hamiltonian using a method known as tensor hypercontraction (THC) and then to transform the Coulomb operator into an isospectral diagonal form with a non-orthogonal basis defined by the THC factors. We then use qubitization to simulate the non-orthogonal THC Hamiltonian, in a fashion that avoids most complications of the non-orthogonal basis. We also reanalyze and reduce the cost of several of the best prior algorithms for these simulations in order to facilitate a clear comparison to the present work. In addition to having lower asymptotic scaling spacetime volume, compilation of our algorithm for challenging finite-sized molecules such as FeMoCo reveals that our method requires the least fault-tolerant resources of any known approach. By laying out and optimizing the surface code resources required of our approach we show that FeMoCo can be simulated using about four million physical qubits and under four days of runtime, assuming $1\,μ$s cycle times and physical gate error rates no worse than $0.1\%$.

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arXiv2021

Optimal scaling quantum linear systems solver via discrete adiabatic theorem

Recently, several approaches to solving linear systems on a quantum computer have been formulated in terms of the quantum adiabatic theorem for a continuously varying Hamiltonian. Such approaches enabled near-linear scaling in the condition number $κ$ of the linear system, without requiring a complicated variable-time amplitude amplification procedure. However, the most efficient of those procedures is still asymptotically sub-optimal by a factor of $\log(κ)$. Here, we prove a rigorous form of the adiabatic theorem that bounds the error in terms of the spectral gap for intrinsically discrete time evolutions. We use this discrete adiabatic theorem to develop a quantum algorithm for solving linear systems that is asymptotically optimal, in the sense that the complexity is strictly linear in $κ$, matching a known lower bound on the complexity. Our $\mathcal{O}(κ\log(1/ε))$ complexity is also optimal in terms of the combined scaling in $κ$ and the precision $ε$. Compared to existing suboptimal methods, our algorithm is simpler and easier to implement. Moreover, we determine the constant factors in the algorithm, which would be suitable for determining the complexity in terms of gate counts for specific applications.

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