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arXiv:2207.13776

Response to "Exponential challenges in unbiasing quantum Monte Carlo algorithms with quantum computers"

Joonho Lee, David R. Reichman, Ryan Babbush, Nicholas C. Rubin, Fionn D. Malone, Bryan O’Gorman, William J. Huggins

Published Jul 27, 2022• 3 citations
arXivHTMLPDF

Abstract

A recent preprint by Mazzola and Carleo numerically investigates exponential challenges that can arise for the QC-QMC algorithm introduced in our work, "Unbiasing fermionic quantum Monte Carlo with a quantum computer." As discussed in our original paper, we agree with this general concern. However, here we provide further details and numerics to emphasize that the prospects for practical quantum advantage in QC-QMC remain open. The exponential challenges in QC-QMC are dependent on (1) the choice of QMC methods, (2) the underlying system, and (3) the form of trial and walker wavefunctions. While one can find difficult examples with a specific method, a specific system, and a specific walker/trial form, for some combinations of these choices, the approach is potentially more scalable than other near-term quantum algorithms. Future research should aim to identify examples for which QC-QMC enables practical quantum advantage.

DOI
10.48550/arxiv.2207.13776

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A recent preprint by Mazzola and Carleo numerically investigates exponential challenges that can arise for the QC-QMC algorithm introduced in our work, "Unbiasing fermionic quantum Monte Carlo with a quantum computer." As discussed in our original paper, we agree with this general concern. However, here we provide further details and numerics to emphasize that the prospects for practical quantum advantage in QC-QMC remain open. The exponential challenges in QC-QMC are dependent on (1) the choice of QMC methods, (2) the underlying system, and (3) the form of trial and walker wavefunctions. While one can find difficult examples with a specific method, a specific system, and a specific walker/trial form, for some combinations of these choices, the approach is potentially more scalable than other near-term quantum algorithms. Future research should aim to identify examples for which QC-QMC enables practical quantum advantage.
Recently, Huggins et. al. [Nature, 603, 416-420 (2022)] devised a general projective Quantum Monte Carlo method suitable for implementation on quantum computers. This hybrid approach, however, relies on a subroutine -the computation of the local energy estimator on the quantum computer -that is intrinsically affected by an exponential scaling of the computational time with the number of qubits. By means of numerical experiments, we show that this exponential scaling manifests prominently already on systems below the point of "quantum advantage". For the prototypical transverse-field Ising model, we show that the required time resources to compete with classical simulations on around 40 qubits are already of the order of 101310^{13}1013 projective measurements, with an estimated running time of a few thousand years on superconducting hardware. These observations strongly suggest that the proposed hybrid method, in its present form, is unlikely to offer a sizeable advantage over conventional quantum Monte Carlo approaches.
High Resolution Image Download MS PowerPoint Slide Quantum Monte Carlo (QMC) methods are powerful approaches for solving electronic structure problems. Although they often provide high-accuracy solutions, the precision of most QMC methods is ultimately limited by the trial wave function that must be used. Recently, an approach has been demonstrated to allow the use of trial wave functions prepared on a quantum computer [Huggins et al., Unbiasing fermionic quantum Monte Carlo with a quantum computer. Nature 2022, 603, 416] in the auxiliary-field QMC (AFQMC) method using classical shadows to estimate the required overlaps. However, this approach has an exponential post-processing step to construct these overlaps when performing classical shadows obtained using random Clifford circuits. Here, we study an approach to avoid this exponential scaling step by using a fixed-node Monte Carlo method based on full configuration interaction quantum Monte Carlo. This method is applied to the local unitary cluster Jastrow ansatz. We consider H 4, ferrocene, and benzene molecules using up to 12 qubits as examples. Circuits are compiled to native gates for typical near-term architectures, and we assess the impact of circuit-level depolarizing noise on the method. We also provide a comparison of AFQMC and fixed-node approaches, demonstrating that AFQMC is more robust to errors, although extrapolations of the fixed-node energy reduce this discrepancy. Although the method can be used to reach chemical accuracy, the sampling cost to achieve this is high even for small active spaces, suggesting caution about the prospect of outperforming conventional QMC approaches.
Abstract Interacting many-electron problems pose some of the greatest computational challenges in science, with essential applications across many fields. The solutions to these problems will offer accurate predictions of chemical reactivity and kinetics, and other properties of quantum systems 1–4 . Fermionic quantum Monte Carlo (QMC) methods 5,6 , which use a statistical sampling of the ground state, are among the most powerful approaches to these problems. Controlling the fermionic sign problem with constraints ensures the efficiency of QMC at the expense of potentially significant biases owing to the limited flexibility of classical computation. Here we propose an approach that combines constrained QMC with quantum computation to reduce such biases. We implement our scheme experimentally using up to 16 qubits to unbias constrained QMC calculations performed on chemical systems with as many as 120 orbitals. These experiments represent the largest chemistry simulations performed with the help of quantum computers, while achieving accuracy that is competitive with state-of-the-art classical methods without burdensome error mitigation. Compared with the popular variational quantum eigensolver 7,8 , our hybrid quantum-classical computational model offers an alternative path towards achieving a practical quantum advantage for the electronic structure problem without demanding exceedingly accurate preparation and measurement of the ground-state wavefunction.
We present a scheme for projective quantum Monte Carlo (QMC) simulation that combines unbiased zero-temperature (projective) determinant QMC with variational Monte Carlo based on the Gutzwiller projected wave function. This approach is dubbed as Gutzwiller-projection QMC. Our numerical results demonstrate that the use of the Gutzwiller projected trial wave function significantly accelerates the convergence of computational results, thereby greatly reducing computational time in the simulation. Moreover, we provide an illustrative example showing that the sign problem is substantially mitigated in the Gutzwiller-projection QMC. We believe that the Gutzwiller-projection QMC opens up another pathway for enhancing efficiency and alleviating the sign problem in QMC simulations of interacting fermionic systems.