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At least 19 records

Quantum Algorithm for Simulating Hamiltonian Dynamics with an Off-diagonal Series Expansion

We propose an efficient quantum algorithm for simulating the dynamics of general Hamiltonian systems. Our technique is based on a power series expansion of the time-evolution operator in its off-diagonal terms. The expansion decouples the dynamics due to the diagonal component of the Hamiltonian from the dynamics generated by its off-diagonal part, which we encode using the linear combination of unitaries technique. Our method has an optimal dependence on the desired precision and, as we illustrate, generally requires considerably fewer resources than the current state-of-the-art. We provide an analysis of resource costs for several sample models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Sharp Page transitions in generic Hamiltonian dynamics

Here, we consider the entanglement dynamics of a subsystem initialized in a pure state at high energy density (corresponding to negative temperature) and coupled to a cold bath. The subsystem's Rényi entropies 𝑆 𝛼 first rise as the subsystem gets entangled with the bath and then fall as the subsystem cools. We find that the peak of the min-entropy, lim 𝛼→∞ ⁡𝑆 𝛼 , sharpens to a cusp in the thermodynamic limit at a well-defined time we call the Page time. We construct a hydrodynamic ansatz for the evolution of the entanglement Hamiltonian, which accounts for the sharp Page transition as well as the intricate dynamics of the entanglement spectrum before the Page time. Our results hold both when the bath has the same Hamiltonian as the system and when the bath is taken to be Markovian. Our ansatz suggests conditions under which the Page transition should remain sharp even for Rényi entropies of finite index 𝛼.

dynamical phase transitions↗

Hardware-Efficient Quantum Phase Estimation via Local Control

Quantum phase estimation plays a central role in quantum simulation as it enables the study of spectral properties of many-body quantum systems. Most variants of the phase estimation algorithm require the application of the global unitary evolution conditioned on the state of one or more auxiliary qubits, posing a significant challenge for current quantum devices. In this work, we present an approach to quantum phase estimation that uses only locally controlled operations, resulting in a significantly reduced circuit depth. At the heart of our approach are efficient routines to measure the complex phase of the expectation value of the time-evolution operator, the so-called Loschmidt echo, for both circuit dynamics and Hamiltonian dynamics. By tracking changes in the phase during the dynamics, the routines trade circuit depth for increased sampling cost and classical postprocessing. Our approach does not rely on reference states and is applicable to any efficiently preparable state, regardless of its correlations. We provide a comprehensive analysis of the sample complexity and illustrate the results with numerical simulations. Our methods offer a practical pathway for measuring spectral properties in large many-body quantum systems using current quantum devices.

Schiffer, Benjamin F. [Max Planck Institute of Qua↗

Microcanonical Hamiltonian Monte Carlo

We develop Microcanonical Hamiltonian Monte Carlo (MCHMC), a class of models that follow fixed energy Hamiltonian dynamics, in contrast to Hamiltonian Monte Carlo (HMC), which follows canonical distribution with different energy levels. MCHMC tunes the Hamiltonian function such that the marginal of the uniform distribution on the constant-energy-surface over the momentum variables gives the desired target distribution. We show that MCHMC requires occasional energy-conserving billiard-like momentum bounces for ergodicity, analogous to momentum resampling in HMC. We generalize the concept of bounces to a continuous version with partial direction preserving bounces at every step, which gives energy-conserving underdamped Langevin-like dynamics with non-Gaussian noise (MCLMC). MCHMC and MCLMC exhibit favorable scalings with condition number and dimensionality. We develop an efficient hyperparameter tuning scheme that achieves high performance and consistently outperforms NUTS HMC on several standard benchmark problems, in some cases by orders of magnitude.

97 MATHEMATICS AND COMPUTING↗

Jarzynski Equality for Conditional Stochastic Work

It has been established that the inclusive work for classical, Hamiltonian dynamics is equivalent to the two-time energy measurement paradigm in isolated quantum systems. However, a plethora of other notions of quantum work has emerged, and thus the natural question arises whether any other quantum notion can provide motivation for purely classical considerations. In the present analysis, we propose the conditional stochastic work for classical, Hamiltonian dynamics, which is inspired by the one-time measurement approach. This novel notion is built upon the change of expectation value of the energy conditioned on the initial energy surface. As main results, we obtain a generalized Jarzynski equality and a sharper maximum work theorem, which account for how non-adiabatic the process is. Our findings are illustrated with the parametric harmonic oscillator.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Free-energy estimates from nonequilibrium trajectories under varying-temperature protocols

The Jarzynski equality allows the calculation of free-energy differences using values of work measured from nonequilibrium trajectories. The number of trajectories required to accurately estimate free-energy differences in this way grows sharply with the size of work fluctuations, motivating the search for protocols that perform desired transformations with minimum work. However, protocols of this nature can involve varying temperature, to which the Jarzynski equality does not apply. Here, we derive a variant of the Jarzynski equality that applies to varying-temperature protocols, and show that it can have better convergence properties than the standard version of the equality. We derive this modified equality and the associated fluctuation relation within the framework of Markovian stochastic dynamics, complementing related derivations done within the framework of Hamiltonian dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Coarse-graining Hamiltonian systems using WSINDy

Abstract Weak form equation learning and surrogate modeling has proven to be computationally efficient and robust to measurement noise in a wide range of applications including ODE, PDE, and SDE discovery, as well as in coarse-graining applications, such as homogenization and mean-field descriptions of interacting particle systems. In this work we extend this coarse-graining capability to the setting of Hamiltonian dynamics which possess approximate symmetries associated with timescale separation. A smooth $$\varepsilon$$ ε -dependent Hamiltonian vector field $$X_\varepsilon$$ X ε possesses an approximate symmetry if the limiting vector field $$X_0=\lim _{\varepsilon \rightarrow 0}X_\varepsilon$$ X 0 = lim ε → 0 X ε possesses an exact symmetry. Such approximate symmetries often lead to the existence of a Hamiltonian system of reduced dimension that may be used to efficiently capture the dynamics of the symmetry-invariant dependent variables. Deriving such reduced systems, or approximating them numerically, is an ongoing challenge. We demonstrate that WSINDy can successfully identify this reduced Hamiltonian system in the presence of large perturbations imparted in the $$\varepsilon >0$$ ε > 0 regime, while remaining robust to extrinsic noise. This is significant in part due to the nontrivial means by which such systems are derived analytically. WSINDy naturally preserves the Hamiltonian structure by restricting to a trial basis of Hamiltonian vector fields. The methodology is computationally efficient, often requiring only a single trajectory to learn the global reduced Hamiltonian, and avoiding forward solves in the learning process. In this way, we argue that weak-form equation learning is particularly well-suited for Hamiltonian coarse-graining. Using nearly-periodic Hamiltonian systems as a prototypical class of systems with approximate symmetries, we show that WSINDy robustly identifies the correct leading-order system, with dimension reduced by at least two, upon observation of the relevant degrees of freedom. While our main contribution is computational, we also provide a contribution to the literature on averaging theory by proving that first-order averaging at the level of vector fields preserves Hamiltonian structure in nearly-periodic Hamiltonian systems. This provides theoretical justification for our approach as WSINDy’s computations occur at the level of Hamiltonian vector fields. We illustrate the efficacy of our proposed method using physically relevant examples, including coupled oscillator dynamics, the Hénon–Heiles system for stellar motion within a galaxy, and the dynamics of charged particles.

97 MATHEMATICS AND COMPUTING↗

Digital-analog quantum computation

Digital quantum computing paradigm offers highly desirable features such as universality, scalability, and quantum error correction. However, physical resource requirements to implement useful error-corrected quantum algorithms are prohibitive in the current era of NISQ devices. As an alternative path to performing universal quantum computation, within the NISQ era limitations, we propose to merge digital single-qubit operations with analog multiqubit entangling blocks in an approach we call digital-analog quantum computing (DAQC). Along these lines, although the techniques may be extended to any resource, we propose to use unitaries generated by the ubiquitous Ising Hamiltonian for the analog entangling block and we prove its universal character. Here, we construct explicit DAQC protocols for efficient simulations of arbitrary inhomogeneous Ising, two-body, and M-body spin Hamiltonian dynamics by means of single-qubit gates and a fixed homogeneous Ising Hamiltonian. Additionally, we compare a sequential approach where the interactions are switched on and off (stepwise DAQC) with an always-on multiqubit interaction interspersed by fast single-qubit pulses (banged DAQC). Finally, we perform numerical tests comparing purely digital schemes with DAQC protocols, showing a remarkably better performance of the latter. The proposed DAQC approach combines the robustness of analog quantum computing with the flexibility of digital methods.

97 MATHEMATICS AND COMPUTING↗

Enhancing quantum clocks and sensors with randomization and decoherence

This letter shows how incoherent dynamics can lead to metrological advantages in quantum sensing. The results rely on the fact that incoherent dynamics lead to an additive contribution to the quantum Fisher information about time. Such an additive contribution can reduce the error of optimal estimation protocols, as implied by the quantum Cramér–Rao bound. I characterize regimes in which the estimation of a time interval or a frequency is enhanced by decoherence, thereby identifying cases in which incoherent dynamics serve as a metrological resource. The decoherence processes that yield enhanced precision of quantum sensors can be engineered by randomized Hamiltonian dynamics. I illustrate the results with protocols that display improved sensing of time intervals or global fields by qubit and photonic sensors. Enhanced precision of time intervals is achieved with Hamiltonians that include randomized global parameters. Enhanced precision in field estimation is obtained by randomized sensing times.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Parameter estimation for X-ray scattering analysis with Hamiltonian Markov Chain Monte Carlo

Bayesian-inference-based approaches, in particular the random-walk Markov Chain Monte Carlo (MCMC) method, have received much attention recently for X-ray scattering analysis. Hamiltonian MCMC, a state-of-the-art development in the field of MCMC, has become popular in recent years. It utilizes Hamiltonian dynamics for indirect but much more efficient drawings of the model parameters. We described the principle of the Hamiltonian MCMC for inversion problems in X-ray scattering analysis by estimating high-dimensional models for several motivating scenarios in small-angle X-ray scattering, reflectivity, and X-ray fluorescence holography. Hamiltonian MCMC with appropriate preconditioning can deliver superior performance over the random-walk MCMC, and thus can be used as an efficient tool for the statistical analysis of the parameter distributions, as well as model predictions and confidence analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Efficient Subset Simulation using Hamiltonian Neural Network enhanced Markov Chain Monte Carlo Methods

The Monte Carlo method delivers an unbiased estimate of the probability of failure. However, the variance of the estimate depends on the number of evaluated samples. This number must be very large for estimations of a low probability of failure. If the evaluation of each sample is computationally expensive, the crude Monte Carlo simulation strategy is impracticable. Therefore, subset simulations are used to reduce the required number of evaluations. Subset simulations require a Markov Chain Monte Carlo sampler, such as the random walk Metropolis-Hastings algorithm. The algorithm, however, struggles with sampling in low-probability regions, especially if they are narrow. As a consequence, advanced Markov Chain Monte Carlo simulations have been developed. In particular, the Hamiltonian Monte Carlo method explores the target distribution rapidly. Driven by the idea of Hamiltonian dynamics, this sampler provides a non-random walk through the target distribution. The incorporation of subset simulation and Hamiltonian Monte Carlo methods has shown promising results for reliability analysis. One downside of the Hamiltonian Monte Carlo method is that gradient evaluations are computationally expensive, especially when dealing with high-dimensional problems and evaluating long trajectories. We show that integrating Hamiltonian neural networks in Hamiltonian Monte Carlo simulations significantly speeds up the sampling task. Furthermore, the enhancement of adaptive trajectory length within the Hamiltonian Monte Carlo results in the efficient proposal of the following states. Based on this recent enhancement, we provide a fast sampling strategy for subset simulations using Hamiltonian neural networks to replace the evaluation of the gradient and significantly speed up the Hamiltonian Monte Carlo simulation.

97 MATHEMATICS AND COMPUTING↗

Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics

Conventional machine-learning (ML) models in computational chemistry learn to directly predict molecular properties using quantum chemistry only for reference data. While these heuristic ML methods show quantum-level accuracy with speeds several orders of magnitude faster than traditional quantum chemistry methods, they suffer from poor extensibility and transferability; i.e., their accuracy degrades on large or new chemical systems. Incorporating quantum chemistry frameworks into the ML models directly solves this problem. Here we take the structure of semiempirical quantum mechanics (SEQM) methods to construct dynamically responsive Hamiltonians. SEQM methods use empirical parameters fitted to experimental properties to construct reduced-order Hamiltonians, facilitating much faster calculations than ab initio methods but with compromised accuracy. By replacing these static parameters with machine-learned dynamic values inferred from the local environment, we greatly improve the accuracy of the SEQM methods. Trained on molecular energies and atomic forces, these dynamically generated Hamiltonian parameters show a strong correlation with atomic hybridization and bonding. Trained with only about 60,000 small organic molecular conformers, the resulting model retains interpretability, extensibility, and transferability when testing on much larger chemical systems and predicting various molecular properties. Overall, this work demonstrates the virtues of incorporating physics-based descriptions with ML to develop models that are simultaneously accurate, transferable, and interpretable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Absolutely Stable Time Crystals at Finite Temperature

Here, we show that locally interacting, periodically driven (Floquet) Hamiltonian dynamics coupled to a Langevin bath support finite-temperature discrete time crystals (DTCs) with an infinite autocorrelation time. By contrast to both prethermal and many-body localized DTCs, the time crystalline order we uncover is stable to arbitrary perturbations, including those that break the time translation symmetry of the underlying drive. Our approach utilizes a general mapping from probabilistic cellular automata to open classical Floquet systems undergoing continuous-time Langevin dynamics. Applying this mapping to a variant of the Toom cellular automaton, which we dub the "π-Toom time crystal," leads to a 2D Floquet Hamiltonian with a finite-temperature DTC phase transition. We provide numerical evidence for the existence of this transition, and analyze the statistics of the finite temperature fluctuations. Finally, we discuss how general results from the field of probabilistic cellular automata imply the existence of discrete time crystals (with an infinite autocorrelation time) in all dimensions, d ≥ 1.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Guiding centre motion for particles in a ponderomotive magnetostatic end plug

The Hamiltonian dynamics of a single particle in a rotating plasma column, interacting with an magnetic multipole is perturbatively solved for up to second order, using the method of Lie transformations. First, the exact Hamiltonian is expressed in terms of canonical action-angle variables, and then an approximate integrable Hamiltonian is introduced, using another set of actions and angles, which describe the centre of oscillation for the particle. The perturbation introduces an effective ponderomotive potential, which to leading order is positive. At the second order, the pseudopotential consists of a sum of terms of the Miller form, and can have either sign. Additionally, at second order, the ponderomotive interaction introduces a modification to the particle effective mass, when considering the motion along the column axis. It is found that particles can be axially confined by the ponderomotive potentials, but acquire radial excursions which scale as the confining potential. The radial excursions of the particle along its trajectory are investigated, and a condition for the minimal rotation frequency for which the particle remains radially confined is derived. Last, we comment on the changes to the aforementioned solution to the pseudopotentials and particle trajectory in the case of resonant motion, that is, a motion which has the same periodicity as the perturbation.

Rubin, T. (ORCID:0000000164850096)↗

Benchmarking Quantum Simulators Using Ergodic Quantum Dynamics

Here we propose and analyze a sample-efficient protocol to estimate the fidelity between an experimentally prepared state and an ideal target state, applicable to a wide class of analog quantum simulators without advanced spatiotemporal control. Our protocol relies on universal fluctuations emerging from generic Hamiltonian dynamics, which we discover in the present work. It does not require fine-tuned control over state preparation, quantum evolution, or readout capability, while achieving near optimal sample complexity: a percent-level precision is obtained with ~103 measurements, independent of system size. Furthermore, the accuracy of our fidelity estimation improves exponentially with increasing system size. We numerically demonstrate our protocol in a variety of quantum simulator platforms, including quantum gas microscopes, trapped ions, and Rydberg atom arrays. We discuss applications of our method for tasks such as multiparameter estimation of quantum states and processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Glassy Word Problems: Ultraslow Relaxation, Hilbert Space Jamming, and Computational Complexity

We introduce a family of local models of dynamics based on “word problems” from computer science and group theory, for which we can place rigorous lower bounds on relaxation timescales. These models can be regarded either as random circuit or local Hamiltonian dynamics and include many familiar examples of constrained dynamics as special cases. The configuration space of these models splits into dynamically disconnected sectors, and for initial states to relax, they must “work out” the other states in the sector to which they belong. When this problem has a high time complexity, relaxation is slow. In some of the cases we study, this problem also has high space complexity. When the space complexity is larger than the system size, an unconventional type of jamming transition can occur, whereby a system of a fixed size is not ergodic but can be made ergodic by appending a large reservoir of sites in a trivial product state. This finding manifests itself in a new type of Hilbert space fragmentation that we call fragile fragmentation. We present explicit examples where slow relaxation and jamming strongly modify the hydrodynamics of conserved densities. In one example, density modulations of wave vector q exhibit almost no relaxation until times O ( exp ( 1 / q ) ) , at which point they abruptly collapse. We also comment on extensions of our results to higher dimensions. Published by the American Physical Society 2024

Physics↗

Covariant phase space with boundaries

The covariant phase space method of Iyer, Lee, Wald, and Zoupas gives an elegant way to understand the Hamiltonian dynamics of Lagrangian field theories without breaking covariance. The original literature however does not systematically treat total derivatives and boundary terms, which has led to some confusion about how exactly to apply the formalism in the presence of boundaries. In particular the original construction of the canonical Hamiltonian relies on the assumed existence of a certain boundary quantity “B”, whose physical interpretation has not been clear. We here give an algorithmic procedure for applying the covariant phase space formalism to field theories with spatial boundaries, from which the term in the Hamiltonian involving B emerges naturally. Our procedure also produces an additional boundary term, which was not present in the original literature and which so far has only appeared implicitly in specific examples, and which is already nonvanishing even in general relativity with sufficiently permissive boundary conditions. The only requirement we impose is that at solutions of the equations of motion the action is stationary modulo future/past boundary terms under arbitrary variations obeying the spatial boundary conditions; from this the symplectic structure and the Hamiltonian for any diffeomorphism that preserves the theory are unambiguously constructed. We show in examples that the Hamiltonian so constructed agrees with previous results. We also show that the Poisson bracket on covariant phase space directly coincides with the Peierls bracket, without any need for non-covariant intermediate steps, and we discuss possible implications for the entropy of dynamical black hole horizons.

36 MATERIALS SCIENCE↗