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arXiv:2103.07036 · Physical Review A

Perils of embedding for quantum sampling

Jeffrey Marshall, Gianni Mossi, Eleanor Gilbert Rieffel

Published Feb 22, 2022• 8 citations
arXivHTMLPDF

Abstract

Given quantum hardware that enables sampling from a family of natively implemented Hamiltonians, how well can one use that hardware to sample from a Hamiltonian outside that family? A common approach is to minor embed the desired Hamiltonian in a native Hamiltonian. In Phys. Rev. Research 2, 023020 (2020) it was shown that minor embedding can be detrimental for classical thermal sampling. Here we generalize these results by considering quantum thermal sampling in the transverse-field Ising model, i.e., sampling a Hamiltonian with nonzero off diagonal terms. In the quantum case, loosely speaking, it is even harder to preserve the correct distribution properties, since the local transverse fields affect the physical qubits in the embedding in a manner that cannot be lifted by setting an appropriate energy scale, as in the classical case. To study these systems numerically we introduce a modification to standard cluster update quantum Monte Carlo (QMC) techniques, which allows us to much more efficiently obtain thermal samples of an embedded Hamiltonian, enabling us to simulate systems of much larger sizes and larger transverse-field strengths than would otherwise be possible. Our numerics focus on models that can be implemented on current quantum devices using planar two-dimensional lattices, which exhibit a phase transition driven by the transverse-field strength. Our results include the following: (1) We give an estimate on the probability to sample the logical subspace directly as a function of transverse-field, temperature, and total system size, which agrees with QMC simulations. (2) We show that typically measured observables (diagonal energy and magnetization) are biased by the embedding process, in the regime of intermediate transverse-field strength, meaning that the extracted values are not the same as in the native model. (3) By considering individual embedding realizations akin to ``realizations of disorder,'' we provide numerical evidence suggesting that as the embedding size is increased, the critical point shifts to increasingly large values of the transverse field.

DOI
10.1103/physreva.105.022615

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Given quantum hardware that enables sampling from a family of natively implemented Hamiltonians, how well can one use that hardware to sample from a Hamiltonian outside that family? A common approach is to minor embed the desired Hamiltonian in a native Hamiltonian. In Phys. Rev. Research 2, 023020 (2020) it was shown that minor embedding can be detrimental for classical thermal sampling. Here we generalize these results by considering quantum thermal sampling in the transverse-field Ising model, i.e., sampling a Hamiltonian with nonzero off diagonal terms. In the quantum case, loosely speaking, it is even harder to preserve the correct distribution properties, since the local transverse fields affect the physical qubits in the embedding in a manner that cannot be lifted by setting an appropriate energy scale, as in the classical case. To study these systems numerically we introduce a modification to standard cluster update quantum Monte Carlo (QMC) techniques, which allows us to much more efficiently obtain thermal samples of an embedded Hamiltonian, enabling us to simulate systems of much larger sizes and larger transverse-field strengths than would otherwise be possible. Our numerics focus on models that can be implemented on current quantum devices using planar two-dimensional lattices, which exhibit a phase transition driven by the transverse-field strength. Our results include the following: (1) We give an estimate on the probability to sample the logical subspace directly as a function of transverse-field, temperature, and total system size, which agrees with QMC simulations. (2) We show that typically measured observables (diagonal energy and magnetization) are biased by the embedding process, in the regime of intermediate transverse-field strength, meaning that the extracted values are not the same as in the native model. (3) By considering individual embedding realizations akin to ``realizations of disorder,'' we provide numerical evidence suggesting that as the embedding size is increased, the critical point shifts to increasingly large values of the transverse field.
Motivated by recent experiments in which specific thermal properties of complex many-body systems were successfully reproduced on a commercially available quantum annealer, we examine the extent to which quantum annealing hardware can reliably sample from the thermal state in a specific basis associated with a target quantum Hamiltonian. We address this question by studying the diagonal thermal properties of the canonical one-dimensional transverse-field Ising model on a D-Wave 2000Q quantum annealing processor. We find that the quantum processor fails to produce the correct expectation values predicted by Quantum Monte Carlo. Comparing to master equation simulations, we find that this discrepancy is best explained by how the measurements at finite transverse fields are enacted on the device. Specifically, measurements at finite transverse field require the system to be quenched from the target Hamiltonian to a Hamiltonian with negligible transverse field, and this quench is too slow. The limitations imposed by such hardware make it an unlikely candidate for thermal sampling, and it remains an open question what thermal expectation values can be robustly estimated in general for arbitrary quantum many-body systems.
Quantum Monte Carlo (QMC) methods are essential for the numerical study of large-scale quantum many-body systems, yet their utility has been significantly hampered by the difficulty in computing key quantities such as off-diagonal operators and entanglement. This Letter introduces Bell-QMC, a novel QMC framework leveraging Bell sampling, a two-copy measurement protocol in the transversal Bell basis. We demonstrate that Bell-QMC enables an efficient and unbiased estimation of both challenging classes of observables, offering a significant advantage over previous QMC approaches. Notably, the entanglement across all system partitions can be computed in a single Bell-QMC simulation. We implement this method within the stochastic series expansion, where we design an efficient update scheme for sampling the configurations in the Bell basis. We demonstrate our algorithm in the one-dimensional transverse-field Ising model and the two-dimensional Z_{2} lattice gauge theory, extracting universal quantum features using only simple diagonal measurements. This Letter establishes Bell-QMC as a powerful framework that significantly expands the accessible quantum properties in QMC simulations, providing a substantial advantage over conventional QMC.
Thermal equilibrium states of many-body Hamiltonians are essential for probing quantum chaos, finite-temperature phases of matter, and training quantum machine learning models, yet generating large collections of such states across different Hamiltonians remains costly with existing methods. We introduce a powerful operation, the quantum thermal-drift channel, to construct a measurement-controlled sampling algorithm that autonomously generates thermal states together with their system Hamiltonians as labels for general physical models. We prove that our algorithm is efficient: the total gate count scales polynomially with system size and quadratically with inverse temperature, providing the first polynomial resource bound for random thermal state generation. We characterize the distribution of sampled Hamiltonians as a normal distribution reweighted by partition functions, which quantifies a trade-off between sampling accuracy and effective label range. Level-spacing statistics computed from sampled thermal states of a 2D transverse-field Ising model show a crossover to Wigner-Dyson universality, confirming that the sampler captures nontrivial chaotic correlations. Finally, a variational quantum classifier trained on the generated dataset achieves near-optimal accuracy in predicting Hamiltonian properties of unseen states. These results establish a scalable, quantum-native route for thermodynamic simulation and labeled quantum data generation in many-body systems.
INTRODUCTION In most of the discussion presented so far in this book, the quantum character of atoms and electrons has been ignored. The Ising spin models have been an exception, but since the Ising Hamiltonian is diagonal (in the absence of a transverse magnetic field!), all energy eigenvalues are known and the Monte Carlo sampling can be carried out just as in the case of classical statistical mechanics. Furthermore, the physical properties are in accord with the third law of thermodynamics for Ising-type Hamiltonians (e.g. entropy S and specific heat vanish for temperature T → 0, etc.) in contrast to the other truly classical models dealt with in previous chapters (e.g. classical Heisenberg spin models, classical fluids and solids, etc.) which have many unphysical low temperature properties. A case in point is a classical solid for which the specific heat follows the Dulong–Petit law, C = 3 Nk B , as T → 0, and the entropy has unphysical behavior since S → −∞. Also, thermal expansion coefficients tend to non-vanishing constants for T → 0 while the third law implies that they must be zero. While the position and momentum of a particle can be specified precisely in classical mechanics, and hence the groundstate of a solid is a perfectly rigid crystal lattice (motionless particles localized at the lattice points), in reality the Heisenberg uncertainty principle forbids such a perfect rigid crystal, even at T → 0; due to zero point motions which ‘smear out’ the particles over some region around these lattice points.
INTRODUCTION In most of the discussion presented so far in this book, the quantum character of atoms and electrons has been ignored. The Ising spin models have been an exception, but since the Ising Hamiltonian is diagonal (in the absence of a transverse magnetic field!), all energy eigenvalues are known and the Monte Carlo sampling can be carried out just as in the case of classical statistical mechanics. Furthermore, the physical properties are in accord with the third law of thermodynamics for Ising-type Hamiltonians (e.g. entropy S and specific heat vanish for temperature T → 0, etc.) in contrast to the other truly classical models dealt with in previous chapters (e.g. classical Heisenberg spin models, classical fluids and solids, etc.) which have many unphysical low temperature properties. A case in point is a classical solid for which the specific heat follows the Dulong–Petit law, C = 3 Nk B , as T → 0, and the entropy has unphysical behavior since S → – ∞. Also, thermal expansion coefficients tend to non-vanishing constants for T → 0 while the third law implies that they must be zero. While the position and momentum of a particle can be specified precisely in classical mechanics, and hence the groundstate of a solid is a perfectly rigid crystal lattice (motionless particles localized at the lattice points), in reality the Heisenberg uncertainty principle forbids such a perfect rigid crystal, even at T → 0; due to zero point motions which ‘smear out’ the particles over some region around these lattice points.
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.