Practical Hamiltonian learning with unitary dynamics and Gibbs states.

We study the problem of learning the parameters for the Hamiltonian of a quantum many-body system, given limited access to the system. In this work, we build upon recent approaches to Hamiltonian learning via derivative estimation. We propose a protocol that improves the scaling dependence of prior works, particularly with respect to parameters relating to the structure of the Hamiltonian (e.g., its locality k). Furthermore, by deriving exact bounds on the performance of our protocol, we are able to provide a precise numerical prescription for theoretically optimal settings of hyperparameters in our learning protocol, such as the maximum evolution time (when learning with unitary dynamics) or minimum temperature (when learning with Gibbs states). Thanks to these improvements, our protocol has practical scaling for large problems: we demonstrate this with a numerical simulation of our protocol on an 80-qubit system.

Quantum Simulation of Molecular Response Properties in the NISQ Era.

Accurate modeling of the response of molecular systems to an external electromagnetic field is challenging on classical computers, especially in the regime of strong electronic correlation. In this article, we develop a quantum linear response (qLR) theory to calculate molecular response properties on near-term quantum computers. Inspired by the recently developed variants of the quantum counterpart of equation of motion (qEOM) theory, the qLR formalism employs "killer condition" satisfying excitation operator manifolds that offer a number of theoretical advantages along with reduced quantum resource requirements. We also used the qEOM framework in this work to calculate the state-specific response properties. Further, through noiseless quantum simulations, we show that response properties calculated using the qLR approach are more accurate than the ones obtained from the classical coupled-cluster-based linear response models due to the improved quality of the ground-state wave function obtained using the ADAPT-VQE algorithm.

Partitioning Quantum Chemistry Simulations with Clifford Circuits.

Current quantum computing hardware is restricted by the availability of only few, noisy qubits which limits the investigation of larger, more complex molecules in quantum chemistry calculations on quantum computers in the near term. In this work, we investigate the limits of their classical and near-classical treatment while staying within the framework of quantum circuits and the variational quantum eigensolver. To this end, we consider naive and physically motivated, classically efficient product ansatz for the parametrized wavefunction adapting the separable-pair ansatz form. We combine it with post-treatment to account for interactions between subsystems originating from this ansatz. The classical treatment is given by another quantum circuit that has support between the enforced subsystems and is folded into the Hamiltonian. To avoid an exponential increase in the number of Hamiltonian terms, the entangling operations are constructed from purely Clifford or near-Clifford circuits. While Clifford circuits can be simulated efficiently classically, they are not universal. In order to account for missing expressibility, near-Clifford circuits with only few, selected non-Clifford gates are employed. The exact circuit structure to achieve this objective is molecule-dependent and is constructed using simulated annealing and genetic algorithms. We demonstrate our approach on a set of molecules of interest and investigate the extent of our methodology's reach.

Out-of-distribution generalization for learning quantum dynamics.

Generalization bounds are a critical tool to assess the training data requirements of Quantum Machine Learning (QML). Recent work has established guarantees for in-distribution generalization of quantum neural networks (QNNs), where training and testing data are drawn from the same data distribution. However, there are currently no results on out-of-distribution generalization in QML, where we require a trained model to perform well even on data drawn from a different distribution to the training distribution. Here, we prove out-of-distribution generalization for the task of learning an unknown unitary. In particular, we show that one can learn the action of a unitary on entangled states having trained only product states. Since product states can be prepared using only single-qubit gates, this advances the prospects of learning quantum dynamics on near term quantum hardware, and further opens up new methods for both the classical and quantum compilation of quantum circuits.

Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer.

Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate ground-state energies for small molecules can be evaluated on present-day quantum devices. Although electronically excited states play a vital role in chemical processes and applications, the search for a reliable and practical approach for routine excited-state calculations on near-term quantum devices is ongoing. Inspired by excited-state methods developed for the unitary coupled-cluster theory in quantum chemistry, we present an equation-of-motion-based method to compute excitation energies following the variational quantum eigensolver algorithm for ground-state calculations on a quantum computer. We perform numerical simulations on H2, H4, H2O, and LiH molecules to test our quantum self-consistent equation-of-motion (q-sc-EOM) method and compare it to other current state-of-the-art methods. q-sc-EOM makes use of self-consistent operators to satisfy the vacuum annihilation condition, a critical property for accurate calculations. It provides real and size-intensive energy differences corresponding to vertical excitation energies, ionization potentials and electron affinities. We also find that q-sc-EOM is more suitable for implementation on NISQ devices as it is expected to be more resilient to noise compared with the currently available methods.

Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits.

Simulation of electronic structure is one of the most promising applications on noisy intermediate-scale quantum (NISQ) era devices. However, NISQ devices suffer from a number of challenges like limited qubit connectivity, short coherence times, and sizable gate error rates. Thus, desired quantum algorithms should require shallow circuit depths and low qubit counts to take advantage of these devices. Here, we attempt to reduce quantum resource requirements for molecular simulations on a quantum computer while maintaining the desired accuracy with the help of classical quantum chemical theories of canonical transformation and explicit correlation. In this work, compact ab initio Hamiltonians are generated classically, in the second quantized form, through an approximate similarity transformation of the Hamiltonian with (a) an explicitly correlated two-body unitary operator with generalized pair excitations that remove the Coulombic electron-electron singularities from the Hamiltonian and (b) a unitary one-body operator to efficiently capture the orbital relaxation effects required for accurate description of the excited states. The resulting transcorrelated Hamiltonians are able to describe both the ground and the excited states of molecular systems in a balanced manner. Using the variational quantum eigensolver (VQE) method based on the unitary coupled cluster with singles and doubles (UCCSD) ansatz and only a minimal basis set (ANO-RCC-MB), we demonstrate that the transcorrelated Hamiltonians can produce ground state energies comparable to the reference CCSD energies with the much larger cc-pVTZ basis set. This leads to a reduction in the number of required CNOT gates by more than 3 orders of magnitude for the chemical species studied in this work. Furthermore, using the quantum equation of motion (qEOM) formalism in conjunction with the transcorrelated Hamiltonian, we are able to reduce the deviations in the excitation energies from the reference EOM-CCSD/cc-pVTZ values by an order of magnitude. The transcorrelated Hamiltonians developed here are Hermitian and contain only one- and two-body interaction terms and thus can be easily combined with any quantum algorithm for accurate electronic structure simulations.

Generalization in quantum machine learning from few training data.

Modern quantum machine learning (QML) methods involve variationally optimizing a parameterized quantum circuit on a training data set, and subsequently making predictions on a testing data set (i.e., generalizing). In this work, we provide a comprehensive study of generalization performance in QML after training on a limited number N of training data points. We show that the generalization error of a quantum machine learning model with T trainable gates scales at worst as [Formula: see text]. When only K ≪ T gates have undergone substantial change in the optimization process, we prove that the generalization error improves to [Formula: see text]. Our results imply that the compiling of unitaries into a polynomial number of native gates, a crucial application for the quantum computing industry that typically uses exponential-size training data, can be sped up significantly. We also show that classification of quantum states across a phase transition with a quantum convolutional neural network requires only a very small training data set. Other potential applications include learning quantum error correcting codes or quantum dynamical simulation. Our work injects new hope into the field of QML, as good generalization is guaranteed from few training data.

Trainability of Dissipative Perceptron-Based Quantum Neural Networks.

Several architectures have been proposed for quantum neural networks (QNNs), with the goal of efficiently performing machine learning tasks on quantum data. Rigorous scaling results are urgently needed for specific QNN constructions to understand which, if any, will be trainable at a large scale. Here, we analyze the gradient scaling (and hence the trainability) for a recently proposed architecture that we call dissipative QNNs (DQNNs), where the input qubits of each layer are discarded at the layer's output. We find that DQNNs can exhibit barren plateaus, i.e., gradients that vanish exponentially in the number of qubits. Moreover, we provide quantitative bounds on the scaling of the gradient for DQNNs under different conditions, such as different cost functions and circuit depths, and show that trainability is not always guaranteed. Our work represents the first rigorous analysis of the scalability of a perceptron-based QNN.

Reformulation of the No-Free-Lunch Theorem for Entangled Datasets.

The no-free-lunch (NFL) theorem is a celebrated result in learning theory that limits one's ability to learn a function with a training dataset. With the recent rise of quantum machine learning, it is natural to ask whether there is a quantum analog of the NFL theorem, which would restrict a quantum computer's ability to learn a unitary process with quantum training data. However, in the quantum setting, the training data can possess entanglement, a strong correlation with no classical analog. In this Letter, we show that entangled datasets lead to an apparent violation of the (classical) NFL theorem. This motivates a reformulation that accounts for the degree of entanglement in the training set. As our main result, we prove a quantum NFL theorem whereby the fundamental limit on the learnability of a unitary is reduced by entanglement. We employ Rigetti's quantum computer to test both the classical and quantum NFL theorems. Our Letter establishes that entanglement is a commodity in quantum machine learning.

Challenges and opportunities in quantum machine learning.

At the intersection of machine learning and quantum computing, quantum machine learning has the potential of accelerating data analysis, especially for quantum data, with applications for quantum materials, biochemistry and high-energy physics. Nevertheless, challenges remain regarding the trainability of quantum machine learning models. Here we review current methods and applications for quantum machine learning. We highlight differences between quantum and classical machine learning, with a focus on quantum neural networks and quantum deep learning. Finally, we discuss opportunities for quantum advantage with quantum machine learning.

Noise-induced barren plateaus in variational quantum algorithms.

Variational Quantum Algorithms (VQAs) may be a path to quantum advantage on Noisy Intermediate-Scale Quantum (NISQ) computers. A natural question is whether noise on NISQ devices places fundamental limitations on VQA performance. We rigorously prove a serious limitation for noisy VQAs, in that the noise causes the training landscape to have a barren plateau (i.e., vanishing gradient). Specifically, for the local Pauli noise considered, we prove that the gradient vanishes exponentially in the number of qubits n if the depth of the ansatz grows linearly with n. These noise-induced barren plateaus (NIBPs) are conceptually different from noise-free barren plateaus, which are linked to random parameter initialization. Our result is formulated for a generic ansatz that includes as special cases the Quantum Alternating Operator Ansatz and the Unitary Coupled Cluster Ansatz, among others. For the former, our numerical heuristics demonstrate the NIBP phenomenon for a realistic hardware noise model.

Cost function dependent barren plateaus in shallow parametrized quantum circuits.

Variational quantum algorithms (VQAs) optimize the parameters θ of a parametrized quantum circuit V(θ) to minimize a cost function C. While VQAs may enable practical applications of noisy quantum computers, they are nevertheless heuristic methods with unproven scaling. Here, we rigorously prove two results, assuming V(θ) is an alternating layered ansatz composed of blocks forming local 2-designs. Our first result states that defining C in terms of global observables leads to exponentially vanishing gradients (i.e., barren plateaus) even when V(θ) is shallow. Hence, several VQAs in the literature must revise their proposed costs. On the other hand, our second result states that defining C with local observables leads to at worst a polynomially vanishing gradient, so long as the depth of V(θ) is [Formula: see text]. Our results establish a connection between locality and trainability. We illustrate these ideas with large-scale simulations, up to 100 qubits, of a quantum autoencoder implementation.

Information Scrambling and Loschmidt Echo.

We demonstrate analytically and verify numerically that the out-of-time order correlator is given by the thermal average of Loschmidt echo signals. This provides a direct link between the out-of-time-order correlator-a recently suggested measure of information scrambling in quantum chaotic systems-and the Loschmidt echo, a well-appreciated familiar diagnostic that captures the dynamical aspect of chaotic behavior in the time domain, and is accessible to experimental studies.

Variational consistent histories as a hybrid algorithm for quantum foundations.

Although quantum computers are predicted to have many commercial applications, less attention has been given to their potential for resolving foundational issues in quantum mechanics. Here we focus on quantum computers' utility for the Consistent Histories formalism, which has previously been employed to study quantum cosmology, quantum paradoxes, and the quantum-to-classical transition. We present a variational hybrid quantum-classical algorithm for finding consistent histories, which should revitalize interest in this formalism by allowing classically impossible calculations to be performed. In our algorithm, the quantum computer evaluates the decoherence functional (with exponential speedup in both the number of qubits and the number of times in the history) and a classical optimizer adjusts the history parameters to improve consistency. We implement our algorithm on a cloud quantum computer to find consistent histories for a spin in a magnetic field and on a simulator to observe the emergence of classicality for a chiral molecule.

Publisher's Note: Haldane-Hubbard Mott insulator: From Tetrahedral Spin Crystal to Chiral Spin Liquid [Phys. Rev. Lett. 116, 137202 (2016)].

This corrects the article DOI: 10.1103/PhysRevLett.116.137202.

Haldane-Hubbard Mott Insulator: From Tetrahedral Spin Crystal to Chiral Spin Liquid.

Motivated by cold atom experiments on Chern insulators, we study the honeycomb lattice Haldane-Hubbard Mott insulator of spin-1/2 fermions using exact diagonalization and density matrix renormalization group methods. We show that this model exhibits various chiral magnetic orders including a wide regime of triple-Q tetrahedral order. Incorporating third-neighbor hopping frustrates and ultimately melts this tetrahedral spin crystal. From analyzing the low energy spectrum, many-body Chern numbers, entanglement spectra, and modular matrices, we identify the molten state as a chiral spin liquid (CSL) with gapped semion excitations. We formulate and study the Chern-Simons-Higgs field theory of the exotic CSL-to-tetrahedral spin crystallization transition.

Local response of topological order to an external perturbation.

We study the behavior of the Rényi entropies for the toric code subject to a variety of different perturbations, by means of 2D density matrix renormalization group and analytical methods. We find that Rényi entropies of different index α display derivatives with opposite sign, as opposed to typical symmetry breaking states, and can be detected on a very small subsystem regardless of the correlation length. This phenomenon is due to the presence in the phase of a point with flat entanglement spectrum, zero correlation length, and area law for the entanglement entropy. We argue that this kind of splitting is common to all the phases with a certain group theoretic structure, including quantum double models, cluster states, and other quantum spin liquids. The fact that the size of the subsystem does not need to scale with the correlation length makes it possible for this effect to be accessed experimentally.

Multiscale entanglement renormalization ansatz in two dimensions: quantum Ising model.

We propose a symmetric version of the multiscale entanglement renormalization ansatz in two spatial dimensions (2D) and use this ansatz to find an unknown ground state of a 2D quantum system. Results in the simple 2D quantum Ising model on the 8x8 square lattice are found to be very accurate even with the smallest nontrivial truncation parameter.