arXiv subjects
Publications and source records attributed to K. Birgitta Whaley.
Nonlinear amplifiers such as the transistor are ubiquitous in classical technology, but their quantum analogues are not well understood. We introduce a class of nonlinear amplifiers that amplify any normal operator and add only a half-quantum of vacuum noise at the output. In the large-gain limit, when used in conjunction with a noisy linear detector, these amplifiers implement ideal measurements of the normal operator.
In this work we present a detailed analysis of variational quantum phase estimation (VQPE), a method based on real-time evolution for ground and excited state estimation on near-term hardware. We derive the theoretical ground on which the approach stands, and demonstrate that it provides one of the most compact variational expansions to date for solving strongly correlated Hamiltonians. At the center of VQPE lies a set of equations, with a simple geometrical interpretation, which provides conditions for the time evolution grid in order to decouple eigenstates out of the set of time evolved expansion states, and connects the method to the classical filter diagonalization algorithm. Further, we introduce what we call the unitary formulation of VQPE, in which the number of matrix elements that need to be measured scales linearly with the number of expansion states, and we provide an analysis of the effects of noise which substantially improves previous considerations. The unitary formulation allows for a direct comparison to iterative phase estimation. Our results mark VQPE as both a natural and highly efficient quantum algorithm for ground and excited state calculations of general many-body systems. We demonstrate a hardware implementation of VQPE for the transverse field Ising model. Further, we illustrate its power on a paradigmatic example of strong correlation (Cr2 in the SVP basis set), and show that it is possible to reach chemical accuracy with as few as ~50 timesteps.
State-of-the-art classical neural networks are observed to be vulnerable to small crafted adversarial perturbations. A more severe vulnerability has been noted for quantum machine learning (QML) models classifying Haar-random pure states. This stems from the concentration of measure phenomenon, a property of the metric space when sampled probabilistically, and is independent of the classification protocol. In order to provide insights into the adversarial robustness of a quantum classifier on real-world classification tasks, we focus on the adversarial robustness in classifying a subset of encoded states that are smoothly generated from a Gaussian latent space. We show that the vulnerability of this task is considerably weaker than that of classifying Haar-random pure states. In particular, we find only mildly polynomially decreasing robustness in the number of qubits, in contrast to the exponentially decreasing robustness when classifying Haar-random pure states and suggesting that QML models can be useful for real-world classification tasks.
Feedback control is an essential component of many modern technologies and provides a key capability for emergent quantum technologies. We extend existing approaches of direct feedback control in which the controller applies a function directly proportional to the output signal (P feedback), to strategies in which feedback determined by an integrated output signal (I feedback), and to strategies in which feedback consists of a combination of P and I terms. The latter quantum PI feedback constitutes the analog of the widely used proportional-integral feedback of classical control. All of these strategies are experimentally feasible and require no complex state estimation. We apply the resulting formalism to two canonical quantum feedback control problems, namely, generation of an entangled state of two remote qubits, and stabilization of a harmonic oscillator under thermal noise under conditions of arbitrary measurement efficiency. These two problems allow analysis of the relative benefits of P, I, and PI feedback control. We find that for the two-qubit remote entanglement generation the best strategy can be a combined PI strategy when the measurement efficiency is less than one. In contrast, for harmonic state stabilization we find that P feedback shows the best performance when actuation of both position and momentum feedback is possible, while when only actuation of position is available, I feedback consistently shows the best performance, although feedback delay is shown to improve the performance of a P strategy here.
Photo-emission spectroscopy directly probes individual electronic states, ranging from single excitations to high-energy satellites, which simultaneously represent multiple quasiparticles (QPs) and encode information about electronic correlation. First-principles description of the spectra requires an efficient and accurate treatment of all many-body effects. This is especially challenging for inner valence excitations where the single QP picture breaks down. Here, we provide the full valence spectra of small closed-shell molecules, exploring the independent and interacting quasiparticle regimes, computed with the fully-correlated adaptive sampling configuration interaction (ASCI) method. We critically compare these results to calculations with the many-body perturbation theory, based on the $GW$ and vertex corrected $GWΓ$ approaches. The latter explicitly accounts for two-QP quantum interactions, which have been often neglected. We demonstrate that for molecular systems, the vertex correction universally improves the theoretical spectra, and it is crucial for accurate prediction of QPs as well as capturing the rich satellite structures of high-energy excitations. $GWΓ$ offers a unified description across all relevant energy scales. Our results suggest that the multi-QP regime corresponds to dynamical correlations, which can be described via perturbation theory.
We investigate how collective behaviors of vibrations such as cooperativity and interference can enhance energy transfer in a nontrivial way, focusing on an example of a donor-bridge-acceptor trimeric chromophore system coupled to two vibrational degrees of freedom. Employing parameters selected to provide an overall uphill energy transfer from donor to acceptor, we use numerical calculations of dynamics in a coupled exciton-vibration basis, together with perturbation-based analytics and calculation of vibronic spectra, we identify clear spectral features of single- and multi-phonon vibrationally-assisted energy transfer (VAET) dynamics, where the latter include up to six-phonon contributions. We identify signatures of vibrational cooperation and interference that provide enhancement of energy transfer relative to that obtained from VAET with a single vibrational mode. We observe a phononic analogue of two-photon absorption, as well as a novel heteroexcitation mechanism in which a single phonon gives rise to simultaneous excitation of both the trimeric system and the vibrational degrees of freedom. The impact of vibrations and of the one- and two-phonon VAET processes on the energy transfer are seen to be quite different in the weak and strong site-vibration coupling regimes. In the weak coupling regime, two-phonon processes dominate, whereas in the strong coupling regime up to six-phonon VAET processes can be induced. The VAET features are seen to be enhanced with increasing temperature and site-vibration coupling strength, and are reduced in the presence of dissipation. We analyze the dependence of these phenomena on the explicit form of the chromophore-vibration couplings, with comparison of VAET spectra for local and non-local couplings.
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standard correlation-consistent basis set of double-$ζ$ quality. As a broad international endeavour, our suite of wave function-based correlation methods collectively represents a diverse view of the high-accuracy repertoire offered by modern electronic structure theory. In our assessment, the evaluated high-level methods are all found to qualitatively agree on a final correlation energy, with most methods yielding an estimate of the FCI value around $-863$ m$E_{\text{H}}$. However, we find the root-mean-square deviation of the energies from the studied methods to be considerable (1.3 m$E_{\text{H}}$), which in light of the acclaimed performance of each of the methods for smaller molecular systems clearly displays the challenges faced in extending reliable, near-exact correlation methods to larger systems. While the discrepancies exposed by our study thus emphasize the fact that the current state-of-the-art approaches leave room for improvement, we still expect the present assessment to provide a valuable community resource for benchmark and calibration purposes going forward.
We present a general approach to measurement-based quantum feedback that employs proportional and quantum state-based (PaQS) feedback components to obtain locally optimal protocols. To demonstrate the power of the method, we first show that it reproduces many known feedback protocols, and then apply it to generation of multipartite entanglement with an emphasis on remote entanglement, which requires spatially local feedback Hamiltonians. The symmetry of both measurement and feedback operators is found to be essential for construction of effective protocols. We show that under perfect measurement efficiency, entangled states can be reached with fidelity approaching unity under non-Markovian feedback control protocols, while Markovian protocols resulting from optimizing the feedback unitaries on ensemble averaged states still yield fidelities above 94%. Application of the PaQS approach to generation of N-qubit W, general Dicke and GHZ states shows that such entangled states can be efficiently generated with high fidelity, for up to N = 100 in some cases.
We analyze the continuous operation of the nine-qubit error correcting Bacon-Shor code with all noncommuting gauge operators measured at the same time. The error syndromes are continuously monitored using cross-correlations of sets of three measurement signals. We calculate the logical error rates due to $X$, $Y$ and $Z$ errors in the physical qubits and compare the continuous implementation with the discrete operation of the code. We find that both modes of operation exhibit similar performances when the measurement strength from continuous measurements is sufficiently strong. We also estimate the value of the crossover error rate of the physical qubits, below which continuous error correction gives smaller logical error rates. Continuous operation has the advantage of passive monitoring of errors and avoids the need for additional circuits involving ancilla qubits.
Variational algorithms are a promising paradigm for utilizing near-term quantum devices for modeling electronic states of molecular systems. However, previous bounds on the measurement time required have suggested that the application of these techniques to larger molecules might be infeasible. We present a measurement strategy based on a low rank factorization of the two-electron integral tensor. Our approach provides a cubic reduction in term groupings over prior state-of-the-art and enables measurement times three orders of magnitude smaller than those suggested by commonly referenced bounds for the largest systems we consider. Although our technique requires execution of a linear-depth circuit prior to measurement, this is compensated for by eliminating challenges associated with sampling non-local Jordan-Wigner transformed operators in the presence of measurement error, while enabling a powerful form of error mitigation based on efficient postselection. We numerically characterize these benefits with noisy quantum circuit simulations for ground state energies of strongly correlated electronic systems.
Variational algorithms for strongly correlated chemical and materials systems are one of the most promising applications of near-term quantum computers. We present an extension to the variational quantum eigensolver that approximates the ground state of a system by solving a generalized eigenvalue problem in a subspace spanned by a collection of parametrized quantum states. This allows for the systematic improvement of a logical wavefunction ansatz without a significant increase in circuit complexity. To minimize the circuit complexity of this approach, we propose a strategy for efficiently measuring the Hamiltonian and overlap matrix elements between states parametrized by circuits that commute with the total particle number operator. We also propose a classical Monte Carlo scheme to estimate the uncertainty in the ground state energy caused by a finite number of measurements of the matrix elements. We explain how this Monte Carlo procedure can be extended to adaptively schedule the required measurements, reducing the number of circuit executions necessary for a given accuracy. We apply these ideas to two model strongly correlated systems, a square configuration of H$_4$ and the $π$-system of Hexatriene (C$_6$H$_8$).
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals due to exponential growth in the computational cost. We show that employing the Adaptive Sampling Configuration Interaction (ASCI) method as an approximate Full CI solver in the active space allows CASSCF-like calculations within chemical accuracy (<1 kcal/mol for relative energies) in active spaces with more than ~50 active electrons in ~50 active orbitals, significantly increasing the sizes of systems amenable to accurate multiconfigurational treatment. The main challenge with using any selected CI-based approximate CASSCF is the orbital optimization problem; they tend to exhibit large numbers of local minima in orbital space due to their lack of invariance to active-active rotations (in addition to the local minima that exist in exact CASSCF). We highlight methods that can avoid spurious local extrema as a practical solution to the orbital optimization problem. We employ ASCI-SCF to demonstrate lack of polyradical character in moderately sized periacenes with up to 52 correlated electrons and compare against heat-bath CI on an iron porphyrin system with more than 40 correlated electrons.
We introduce a nested optimization procedure using semi-definite relaxation for the fitting step in Hamiltonian-based cluster dynamical mean-field theory (DMFT) methodologies. We show that the proposed method is more efficient and flexible than state-of-the-art fitting schemes, which allows us to treat as large a number of bath sites as the impurity solver at hand allows. We characterize its robustness to initial conditions and symmetry constraints, thus providing conclusive evidence that in the presence of a large bath, our semi-definite relaxation approach can find the correct set of bath parameters without needing to include \emph{a priori} knowledge of the properties that are to be described. We believe this method will be of great use for Hamiltonian-based calculations, simplifying and improving one of the key steps in cluster dynamical mean-field theory calculations.
Recent advances in selected CI, including the adaptive sampling configuration interaction (ASCI) algorithm and its heat bath extension, have made the ASCI approach competitive with the most accurate techniques available, and hence an increasingly powerful tool in solving quantum Hamiltonians. In this work, we show that a useful paradigm for generating efficient selected CI/exact diagonalization algorithms is driven by fast sorting algorithms, much in the same way iterative diagonalization is based on the paradigm of matrix vector multiplication. We present several new algorithms for all parts of performing a selected CI, which includes new ASCI search, dynamic bit masking, fast orbital rotations, fast diagonal matrix elements, and residue arrays. The algorithms presented here are fast and scalable, and we find that because they are built on fast sorting algorithms they are more efficient than all other approaches we considered. After introducing these techniques we present ASCI results applied to a large range of systems and basis sets in order to demonstrate the types of simulations that can be practically treated at the full-CI level with modern methods and hardware, presenting double- and triple-zeta benchmark data for the G1 dataset. The largest of these calculations is Si$_{2}$H$_{6}$ which is a simulation of 34 electrons in 152 orbitals. We also present some preliminary results for fast deterministic perturbation theory simulations that use hash functions to maintain high efficiency for treating large basis sets.
Measurement-based heralded entanglement schemes have served as the primary link between physically separated qubits in most quantum information platforms. However, the impossibility of performing a deterministic Bell measurement with linear optics bounds the success rate of the standard protocols to at most 50%, which means that the entanglement of the unheralded state is zero. Here we show that the ability to perform feedback during the measurement process enables unit success probability in a single shot. Our primary feedback protocol, based on photon counting retains the same robustness as the standard Barrett-Kok scheme, while doubling the success probability even in the presence of loss. In superconducting circuits, for which homodyne detectors are more readily available than photon counters, we give another protocol that can deterministically entangle remote qubits given existing parameters. In constructing the latter protocol, we derive a general expression for locally optimal control that applies to any continuous, measurement-based feedback problem.
Quantum variational algorithms have garnered significant interest recently, due to their feasibility of being implemented and tested on noisy intermediate scale quantum (NISQ) devices. We examine the robustness of the quantum approximate optimization algorithm (QAOA), which can be used to solve certain quantum control problems, state preparation problems, and combinatorial optimization problems. We demonstrate that the error of QAOA simulation can be significantly reduced by robust control optimization techniques, specifically, by sequential convex programming (SCP), to ensure error suppression in situations where the source of the error is known but not necessarily its magnitude. We show that robust optimization improves both the objective landscape of QAOA as well as overall circuit fidelity in the presence of coherent errors and errors in initial state preparation.
A quantum system may be purified, i.e., projected into a pure state, faster if one applies feedback operations during the measurement process. However existing results suggest that such an enhancement is only possible when the measurement efficiency exceeds 0.5, which is difficult to achieve experimentally. We address the task of finding the global optimal feedback control for purifying a single qubit in the presence of measurement inefficiency. We use the Bloch vector length, a more physical and practical quantity than purity, to assess the quality of the state, and employ a backward iteration algorithm to find the globally optimal strategy. Our results show that a speedup is available for quantum efficiencies well below 0.5, which opens the possibility of experimental implementation in existing systems.
In the pursuit of accurate descriptions of strongly correlated quantum many-body systems, dynamical mean-field theory (DMFT) has been an invaluable tool for elucidating the spectral properties and quantum phases of both phenomenological models and ab initio descriptions of real materials. Key to the DMFT process is the self-consistent map of the original system into an Anderson impurity model, the ground state of which is computed using an impurity solver. The power of the method is thus limited by the complexity of the impurity model the solver can handle. Simulating realistic systems generally requires many correlated sites. By adapting the recently proposed adaptive sampling configuration interaction (ASCI) method as an impurity solver, we enable much more efficient zero temperature DMFT simulations. The key feature of the ASCI method is that it selects only the most relevant Hilbert space degrees of freedom to describe the ground state. This reduces the numerical complexity of the calculation, which will allow us to pursue future DMFT simulations with more correlated impurity sites than in previous works. Here we present the ASCI-DMFT method and example calculations on the one-dimensional and two-dimensional Hubbard models that exemplify its efficient convergence and timing properties. We show that the ASCI approach is several orders of magnitude faster than the current best published ground state DMFT simulations, which allows us to study the bath discretization error in simulations with small clusters, as well as to address cluster sizes beyond the current state of the art. Our approach can also be adapted for other embedding methods such as density matrix embedding theory and self-energy embedding theory.