Quantum chemistry and materials is one of the most promising applications of quantum computing. Yet much work is still to be done in matching industry-relevant problems in these areas with quantum algorithms that can solve them. Most previous efforts have carried out resource estimations for quantum algorithms run on large-scale fault-tolerant architectures, which include the quantum phase estimation algorithm. In contrast, few have assessed the performance of near-term quantum algorithms, which include the variational quantum eigensolver (VQE) algorithm. Recently, a large-scale benchmark study [Gonthier et al. 2020] found evidence that the performance of the variational quantum eigensolver for a set of industry-relevant molecules may be too inefficient to be of practical use. This motivates the need for developing and assessing methods that improve the efficiency of VQE. In this work, we predict the runtime of the energy estimation subroutine of VQE when using robust amplitude estimation (RAE) to estimate Pauli expectation values. Under conservative assumptions, our resource estimation predicts that RAE can reduce the runtime over the standard estimation method in VQE by one to two orders of magnitude. Despite this improvement, we find that the runtimes are still too large to be practical. These findings motivate two complementary efforts towards quantum advantage: 1) the investigation of more efficient near-term methods for ground state energy estimation and 2) the development of problem instances that are of industrial value and classically challenging, but better suited to quantum computation.
Quantum chemistry and materials is one of the most promising applications of quantum computing. Yet much work is still to be done in matching industry-relevant problems in these areas with quantum algorithms that can solve them. Most previous efforts have carried out resource estimations for quantum algorithms run on large-scale fault-tolerant architectures, which include the quantum phase estimation algorithm. In contrast, few have assessed the performance of near-term quantum algorithms, which include the variational quantum eigensolver (VQE) algorithm. Recently, a large-scale benchmark study [Gonthier et al. 2020] found evidence that the performance of the variational quantum eigensolver for a set of industry-relevant molecules may be too inefficient to be of practical use. This motivates the need for developing and assessing methods that improve the efficiency of VQE. In this work, we predict the runtime of the energy estimation subroutine of VQE when using robust amplitude estimation (RAE) to estimate Pauli expectation values. Under conservative assumptions, our resource estimation predicts that RAE can reduce the runtime over the standard estimation method in VQE by one to two orders of magnitude. Despite this improvement, we find that the runtimes are still too large to be practical. These findings motivate two complementary efforts towards quantum advantage: 1) the investigation of more efficient near-term methods for ground state energy estimation and 2) the development of problem instances that are of industrial value and classically challenging, but better suited to quantum computation.
The rapid development of noisy intermediate-scale quantum (NISQ) devices has raised the question of whether or not these devices will find commercial use. Unfortunately, a major shortcoming of many proposed NISQ-amenable algorithms, such as the variational quantum eigensolver (VQE), is coming into view: the algorithms require too many independent quantum measurements to solve practical problems in a reasonable amount of time. This motivates the central question of our work: how might we speed up such algorithms in spite of the impact of error on NISQ computations? We demonstrate on quantum hardware that the estimation of expectation values, a core subroutine of many quantum algorithms including VQE, can be improved in terms of precision and accuracy by using a technique we call Robust Amplitude Estimation. Consequently, this method reduces the runtime to achieve the same mean-squared error compared to the standard prepare-and-measure estimation method. The surprising result is that by using deeper, and therefore more error-prone, quantum circuits, we realize more accurate quantum computations in less time. As the quality of quantum devices improves, this method will provide a proportional reduction in estimation runtime. This technique may be used to speed up quantum computations into the regime of early fault-tolerant quantum computation and aid in the realization of quantum advantage.
Recent advances in Noisy Intermediate-Scale Quantum (NISQ) devices have brought much attention to the potential of the Variational Quantum Eigensolver (VQE) and related techniques to provide practical quantum advantage in computational chemistry. However, it is not yet clear whether such algorithms, even in the absence of device error, could achieve quantum advantage for systems of practical interest and how large such an advantage might be. To address these questions, we have performed an exhaustive set of benchmarks to estimate number of qubits and number of measurements required to compute the combustion energies of small organic molecules to within chemical accuracy using VQE as well as state-of-the-art classical algorithms. We consider several key modifications to VQE, including the use of Frozen Natural Orbitals, various Hamiltonian decomposition techniques, and the application of fermionic marginal constraints. Our results indicate that although Frozen Natural Orbitals and low-rank factorizations of the Hamiltonian significantly reduce the qubit and measurement requirements, these techniques are not sufficient to achieve practical quantum computational advantage in the calculation of organic molecule combustion energies. This suggests that new approaches to estimation leveraging quantum coherence, such as Bayesian amplitude estimation [arXiv:2006.09350, arXiv:2006.09349], may be required in order to achieve practical quantum advantage with near-term devices. Our work also highlights the crucial role that resource and performance assessments of quantum algorithms play in identifying quantum advantage and guiding quantum algorithm design.
The variational quantum eigensolver (or VQE), first developed by Peruzzo et al. (2014), has received significant attention from the research community in recent years. It uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are constrained in their accuracy due to the computational limits facing exact modeling of the exponentially growing electronic wavefunction for these many-electron systems. The VQE may be used to model these complex wavefunctions in polynomial time, making it one of the most promising near-term applications for quantum computing. One important advantage is that variational algorithms have been shown to present some degree of resilience to the noise in the quantum hardware. Finding a path to navigate the relevant literature has rapidly become an overwhelming task, with many methods promising to improve different parts of the algorithm, but without clear descriptions of how the diverse parts fit together. The potential practical advantages of the algorithm are also widely discussed in the literature, but with varying conclusions. Despite strong theoretical underpinnings suggesting excellent scaling of individual VQE components, studies have pointed out that their various pre-factors could be too large to reach a quantum computing advantage over conventional methods. This review aims at disentangling the relevant literature to provide a comprehensive overview of the progress that has been made on the different parts of the algorithm, and to discuss future areas of research that are fundamental for the VQE to deliver on its promises. All the different components of the algorithm are reviewed in detail. These include the representation of Hamiltonians and wavefunctions on a quantum computer, the optimization process to find ground state energies, the post processing mitigation of quantum errors, and suggested best practices. We identify four main areas of future research: (1) optimal measurement schemes for reduction of circuit repetitions required; (2) large scale parallelization across many quantum computers; (3) ways to overcome the potential appearance of vanishing gradients in the optimization process for large systems, and how the number of iterations required for the optimization scales with system size; (4) the extent to which VQE suffers for quantum noise, and whether this noise can be mitigated in a tractable manner. The answers to these open research questions will determine the routes for the VQE to achieve quantum advantage as the quantum computing hardware scales up and as the noise levels are reduced.
In the lead up to fault tolerance, the utility of quantum computing will be determined by how adequately the effects of noise can be circumvented in quantum algorithms. Hybrid quantum-classical algorithms such as the variational quantum eigensolver (VQE) have been designed for the short-term regime. However, as problems scale, VQE results are generally scrambled by noise on present-day hardware. While error mitigation techniques alleviate these issues to some extent, there is a pressing need to develop algorithmic approaches with higher robustness to noise. Here, we explore the robustness properties of the recently introduced quantum computed moments (QCM) approach to ground state energy problems, and show through an analytic example how the underlying energy estimate explicitly filters out incoherent noise. Motivated by this observation, we implement QCM for a model of quantum magnetism on IBM Quantum hardware to examine the noise-filtering effect with increasing circuit depth. We find that QCM maintains a remarkably high degree of error robustness where VQE completely fails. On instances of the quantum magnetism model up to 20 qubits for ultra-deep trial state circuits of up to 500 CNOTs, QCM is still able to extract reasonable energy estimates. The observation is bolstered by an extensive set of experimental results. To match these results, VQE would need hardware improvement by some 2 orders of magnitude on error rates.
Quantum chemistry is one of the most promising applications of quantum computers in the near future. For noisy intermediate-scale quantum devices, the quantum-classical hybrid framework based on the variational quantum eigensolver (VQE) has become the method of choice. In the literature, there are many different variants of VQE, but it is not known which one is optimal for a given molecule. For this purpose, we perform a thorough benchmarking on more than ten different kinds of VQE ansatzes (in systems up to 30 qubits), based on their performance on the energy accuracy, runtime until convergence, and number of parameters. Our results show that the ADAPT ansatz can be used to obtain more accurate energy for small systems (below 14 qubits), but it costs much more computational resources. For larger molecules, UCCSD0 has better performance. However, all the tested ansatzes can hardly reach chemical accuracy at stretched bond lengths. Our results were obtained using MindSpore Quantum, where the codes and the benchmarking toolkit are publicly available at Gitee.
The number of measurements demanded by hybrid quantum-classical algorithms such as the variational quantum eigensolver (VQE) is prohibitively high for many problems of practical value.For such problems, realizing quantum advantage will require methods that dramatically reduce this cost.Previous quantum algorithms that reduce the measurement cost (e.g., quantum amplitude and phase estimation) require error rates that are too low for near-term implementation.Here we propose methods that take advantage of the available quantum coherence to maximally enhance the power of sampling on noisy quantum devices, reducing the measurement number and runtime compared to the standard sampling method of the VQE.Our scheme derives inspiration from quantum metrology, phase estimation, and the more recent "alpha-VQE" proposal, arriving at a general formulation that is robust to error and does not require ancilla qubits.The central object of this method is what we call the "engineered likelihood function" (ELF), used for carrying out Bayesian inference.We show how the ELF formalism enhances the rate of information gain in sampling as the physical hardware transitions from the regime of noisy intermediate-scale quantum computers to that of quantum error-corrected ones.This technique speeds up a central component of many quantum algorithms, with applications including chemistry, materials, finance, and beyond.Similar to the VQE, we expect small-scale implementations to be realizable on today's quantum devices.