Quantum-inspired encoding enhances stochastic sampling of soft matter systems.

Quantum advantage in solving physical problems is still hard to assess due to hardware limitations. However, algorithms designed for quantum computers may engender transformative frameworks for modeling and simulating paradigmatically hard systems. Here, we show that the quadratic unconstrained binary optimization encoding enables tackling classical many-body systems that are challenging for conventional Monte Carlo. Specifically, in self-assembled melts of rigid lattice ring polymers, the combination of high density, chain stiffness, and topological constraints results in divergent autocorrelation times for real-space Monte Carlo. Our quantum-inspired encoding overcomes this problem and enables sampling melts of lattice rings with fixed curvature and compactness, unveiling counterintuitive topological effects. Tackling the same problems with the D-Wave quantum annealer leads to substantial performance improvements and advantageous scaling of sampling computational cost with the size of the self-assembled ring melts.

Hydrogenation versus hydrogenolysis during alkaline electrochemical valorization of 5-hydroxymethylfurfural over oxide-derived Cu-bimetallics.

The electrochemical conversion of 5-Hydroxymethylfurfural, especially its reduction, is an attractive green production pathway for carbonaceous e-chemicals. We demonstrate the reduction of 5-Hydroxymethylfurfural to 5-Methylfurfurylalcohol under strongly alkaline reaction environments over oxide-derived Cu bimetallic electrocatalysts. We investigate whether and how the surface catalysis of the MOx phases tune the catalytic selectivity of oxide-derived Cu with respect to the 2-electron hydrogenation to 2.5-Bishydroxymethylfuran and the (2 + 2)-electron hydrogenation/hydrogenolysis to 5-Methylfurfurylalcohol. We provide evidence for a kinetic competition between the evolution of H2 and the 2-electron hydrogenolysis of 2.5-Bishydroxymethylfuran to 5-Methylfurfurylalcohol and discuss its mechanistic implications. Finally, we demonstrate that the ability to conduct 5-Hydroxymethylfurfural reduction to 5-Methylfurfurylalcohol in alkaline conditions over oxide-derived Cu/MOx Cu foam electrodes enable an efficiently operating alkaline exchange membranes electrolyzer, in which the cathodic 5-Hydroxymethylfurfural valorization is coupled to either alkaline oxygen evolution anode or to oxidative 5-Hydroxymethylfurfural valorization.

Engineering random spin models with atoms in a high-finesse cavity.

All-to-all interacting, disordered quantum many-body models have a wide range of applications across disciplines, from spin glasses in condensed-matter physics over holographic duality in high-energy physics to annealing algorithms in quantum computing. Typically, these models are abstractions that do not find unambiguous physical realizations in nature. Here we realize an all-to-all interacting, disordered spin system by subjecting an atomic cloud in a cavity to a controllable light shift. Adjusting the detuning between atom resonance and cavity mode, we can tune between disordered versions of a central-mode model and a Lipkin-Meshkov-Glick model. By spectroscopically probing the low-energy excitations of the system, we explore the competition of interactions with disorder across a broad parameter range. We show how disorder in the central-mode model breaks the strong collective coupling, making the dark-state manifold cross over to a random distribution of weakly mixed light-matter, 'grey', states. In the Lipkin-Meshkov-Glick model, the ferromagnetic finite-sized ground state evolves towards a paramagnet as disorder is increased. In that regime, semi-localized eigenstates emerge, as we observe by extracting bounds on the participation ratio. These results present substantial steps towards freely programmable cavity-mediated interactions for the design of arbitrary spin Hamiltonians.

Dynamics of Stripe Patterns in Supersolid Spin-Orbit-Coupled Bose Gases.

Despite ground-breaking observations of supersolidity in spin-orbit-coupled Bose-Einstein condensates, until now the dynamics of the emerging spatially periodic density modulations has been vastly unexplored. Here, we demonstrate the nonrigidity of the density stripes in such a supersolid condensate and explore their dynamic behavior subject to spin perturbations. We show both analytically in infinite systems and numerically in the presence of a harmonic trap how spin waves affect the supersolid's density profile in the form of crystal waves, inducing oscillations of the periodicity as well as the orientation of the fringes. Both these features are well within reach of present-day experiments. Our results show that this system is a paradigmatic supersolid, featuring superfluidity in conjunction with a fully dynamic crystalline structure.

Sampling rare conformational transitions with a quantum computer.

Structural rearrangements play a central role in the organization and function of complex biomolecular systems. In principle, Molecular Dynamics (MD) simulations enable us to investigate these thermally activated processes with an atomic level of resolution. In practice, an exponentially large fraction of computational resources must be invested to simulate thermal fluctuations in metastable states. Path sampling methods focus the computational power on sampling the rare transitions between states. One of their outstanding limitations is to efficiently generate paths that visit significantly different regions of the conformational space. To overcome this issue, we introduce a new algorithm for MD simulations that integrates machine learning and quantum computing. First, using functional integral methods, we derive a rigorous low-resolution spatially coarse-grained representation of the system's dynamics, based on a small set of molecular configurations explored with machine learning. Then, we use a quantum annealer to sample the transition paths of this low-resolution theory. We provide a proof-of-concept application by simulating a benchmark conformational transition with all-atom resolution on the D-Wave quantum computer. By exploiting the unique features of quantum annealing, we generate uncorrelated trajectories at every iteration, thus addressing one of the challenges of path sampling. Once larger quantum machines will be available, the interplay between quantum and classical resources may emerge as a new paradigm of high-performance scientific computing. In this work, we provide a platform to implement this integrated scheme in the field of molecular simulations.

Thermalization dynamics of a gauge theory on a quantum simulator.

Gauge theories form the foundation of modern physics, with applications ranging from elementary particle physics and early-universe cosmology to condensed matter systems. We perform quantum simulations of the unitary dynamics of a U(1) symmetric gauge field theory and demonstrate emergent irreversible behavior. The highly constrained gauge theory dynamics are encoded in a one-dimensional Bose-Hubbard simulator, which couples fermionic matter fields through dynamical gauge fields. We investigated global quantum quenches and the equilibration to a steady state well approximated by a thermal ensemble. Our work may enable the investigation of elusive phenomena, such as Schwinger pair production and string breaking, and paves the way for simulating more complex, higher-dimensional gauge theories on quantum synthetic matter devices.

Exciting the Goldstone Modes of a Supersolid Spin-Orbit-Coupled Bose Gas.

Supersolidity is deeply connected with the emergence of Goldstone modes, reflecting the spontaneous breaking of both phase and translational symmetry. Here, we propose accessible signatures of these modes in harmonically trapped spin-orbit-coupled Bose-Einstein condensates, where supersolidity appears in the form of stripes. By suddenly changing the trapping frequency, an axial breathing oscillation is generated, whose behavior changes drastically at the critical Raman coupling. Above the transition, a single mode of hybridized density and spin nature is excited, while below it, we predict a beating effect signaling the excitation of a Goldstone spin-dipole mode. We further provide evidence for the Goldstone mode associated with the translational motion of stripes. Our results open up new perspectives for probing supersolid properties in experimentally relevant configurations with both symmetric as well as highly asymmetric intraspecies interactions.

Polymer Physics by Quantum Computing.

Sampling equilibrium ensembles of dense polymer mixtures is a paradigmatically hard problem in computational physics, even in lattice-based models. Here, we develop a formalism based on interacting binary tensors that allows for tackling this problem using quantum annealing machines. Our approach is general in that properties such as self-avoidance, branching, and looping can all be specified in terms of quadratic interactions of the tensors. Microstates' realizations of different lattice polymer ensembles are then seamlessly generated by solving suitable discrete energy-minimization problems. This approach enables us to capitalize on the strengths of quantum annealing machines, as we demonstrate by sampling polymer mixtures from low to high densities, using the D-Wave quantum annealer. Our systematic approach offers a promising avenue to harness the rapid development of quantum machines for sampling discrete models of filamentous soft-matter systems.

Generalized discrete truncated Wigner approximation for nonadiabatic quantum-classical dynamics.

Nonadiabatic molecular dynamics occur in a wide range of chemical reactions and femtochemistry experiments involving electronically excited states. These dynamics are hard to treat numerically as the system's complexity increases, and it is thus desirable to have accurate yet affordable methods for their simulation. Here, we introduce a linearized semiclassical method, the generalized discrete truncated Wigner approximation (GDTWA), which is well-established in the context of quantum spin lattice systems, into the arena of chemical nonadiabatic systems. In contrast to traditional continuous mapping approaches, e.g., the Meyer-Miller-Stock-Thoss and the spin mappings, GDTWA samples the electron degrees of freedom in a discrete phase space and thus forbids an unphysical unbounded growth of electronic state populations. The discrete sampling also accounts for an effective reduced but non-vanishing zero-point energy without an explicit parameter, which makes it possible to treat the identity operator and other operators on an equal footing. As numerical benchmarks on two linear vibronic coupling models and Tully's models show, GDTWA has a satisfactory accuracy in a wide parameter regime, independent of whether the dynamics is dominated by relaxation or by coherent interactions. Our results suggest that the method can be very adequate to treat challenging nonadiabatic dynamics problems in chemistry and related fields.

Dominant Reaction Pathways by Quantum Computing.

Characterizing thermally activated transitions in high-dimensional rugged energy surfaces is a very challenging task for classical computers. Here, we develop a quantum annealing scheme to solve this problem. First, the task of finding the most probable transition paths in configuration space is reduced to a shortest-path problem defined on a suitable weighted graph. Next, this optimization problem is mapped into finding the ground state of a generalized Ising model. A finite-size scaling analysis suggests this task may be solvable efficiently by a quantum annealing machine. Our approach leverages on the quantized nature of qubits to describe transitions between different system's configurations. Since it does not involve any lattice space discretization, it paves the way towards future biophysical applications of quantum computing based on realistic all-atom models.

Observation of gauge invariance in a 71-site Bose-Hubbard quantum simulator.

The modern description of elementary particles, as formulated in the standard model of particle physics, is built on gauge theories1. Gauge theories implement fundamental laws of physics by local symmetry constraints. For example, in quantum electrodynamics Gauss's law introduces an intrinsic local relation between charged matter and electromagnetic fields, which protects many salient physical properties, including massless photons and a long-ranged Coulomb law. Solving gauge theories using classical computers is an extremely arduous task2, which has stimulated an effort to simulate gauge-theory dynamics in microscopically engineered quantum devices3-6. Previous achievements implemented density-dependent Peierls phases without defining a local symmetry7,8, realized mappings onto effective models to integrate out either matter or electric fields9-12, or were limited to very small systems13-16. However, the essential gauge symmetry has not been observed experimentally. Here we report the quantum simulation of an extended U(1) lattice gauge theory, and experimentally quantify the gauge invariance in a many-body system comprising matter and gauge fields. These fields are realized in defect-free arrays of bosonic atoms in an optical superlattice of 71 sites. We demonstrate full tunability of the model parameters and benchmark the matter-gauge interactions by sweeping across a quantum phase transition. Using high-fidelity manipulation techniques, we measure the degree to which Gauss's law is violated by extracting probabilities of locally gauge-invariant states from correlated atom occupations. Our work provides a way to explore gauge symmetry in the interplay of fundamental particles using controllable large-scale quantum simulators.

Reliability of Lattice Gauge Theories.

Currently, there are intense experimental efforts to realize lattice gauge theories in quantum simulators. Except for specific models, however, practical quantum simulators can never be fine-tuned to perfect local gauge invariance. There is thus a strong need for a rigorous understanding of gauge-invariance violation and how to reliably protect against it. As we show through analytic and numerical evidence, in the presence of a gauge invariance-breaking term the gauge violation accumulates only perturbatively at short times before proliferating only at very long times. This proliferation can be suppressed up to infinite times by energetically penalizing processes that drive the dynamics away from the initial gauge-invariant sector. Our results provide a theoretical basis that highlights a surprising robustness of gauge-theory quantum simulators.

Perspectives of quantum annealing: methods and implementations.

Quantum annealing is a computing paradigm that has the ambitious goal of efficiently solving large-scale combinatorial optimization problems of practical importance. However, many challenges have yet to be overcome before this goal can be reached. This perspectives article first gives a brief introduction to the concept of quantum annealing, and then highlights new pathways that may clear the way towards feasible and large scale quantum annealing. Moreover, since this field of research is to a strong degree driven by a synergy between experiment and theory, we discuss both in this work. An important focus in this article is on future perspectives, which complements other review articles, and which we hope will motivate further research.

A scalable realization of local U(1) gauge invariance in cold atomic mixtures.

In the fundamental laws of physics, gauge fields mediate the interaction between charged particles. An example is the quantum theory of electrons interacting with the electromagnetic field, based on U(1) gauge symmetry. Solving such gauge theories is in general a hard problem for classical computational techniques. Although quantum computers suggest a way forward, large-scale digital quantum devices for complex simulations are difficult to build. We propose a scalable analog quantum simulator of a U(1) gauge theory in one spatial dimension. Using interspecies spin-changing collisions in an atomic mixture, we achieve gauge-invariant interactions between matter and gauge fields with spin- and species-independent trapping potentials. We experimentally realize the elementary building block as a key step toward a platform for quantum simulations of continuous gauge theories.

Quantum localization bounds Trotter errors in digital quantum simulation.

A fundamental challenge in digital quantum simulation (DQS) is the control of an inherent error, which appears when discretizing the time evolution of a quantum many-body system as a sequence of quantum gates, called Trotterization. Here, we show that quantum localization-by constraining the time evolution through quantum interference-strongly bounds these errors for local observables, leading to an error independent of system size and simulation time. DQS is thus intrinsically much more robust than suggested by known error bounds on the global many-body wave function. This robustness is characterized by a sharp threshold as a function of the Trotter step size, which separates a localized region with controllable Trotter errors from a quantum chaotic regime. Our findings show that DQS with comparatively large Trotter steps can retain controlled errors for local observables. It is thus possible to reduce the number of gate operations required to represent the desired time evolution faithfully.

Environment-Assisted Quantum Transport in a 10-qubit Network.

The way in which energy is transported through an interacting system governs fundamental properties in nature such as thermal and electric conductivity or phase changes. Remarkably, environmental noise can enhance the transport, an effect known as environment-assisted quantum transport (ENAQT). In this Letter, we study ENAQT in a network of coupled spins subject to engineered static disorder and temporally varying dephasing noise. The interacting spin network is realized in a chain of trapped atomic ions, and energy transport is represented by the transfer of electronic excitation between ions. With increasing noise strength, we observe a crossover from coherent dynamics and Anderson localization to ENAQT and finally a suppression of transport due to the quantum Zeno effect. We find that in the regime where ENAQT is most effective, the transport is mainly diffusive, displaying coherences only at very short times. Further, we show that dephasing characterized by non-Markovian noise can maintain coherences longer than white noise dephasing, with a strong influence of the spectral structure on the transport efficiency. Our approach represents a controlled and scalable way to investigate quantum transport in many-body networks under static disorder and dynamic noise.

Relating Out-of-Time-Order Correlations to Entanglement via Multiple-Quantum Coherences.

Out-of-time-order correlations (OTOCs) characterize the scrambling, or delocalization, of quantum information over all the degrees of freedom of a system and thus have been proposed as a proxy for chaos in quantum systems. Recent experimental progress in measuring OTOCs calls for a more thorough understanding of how these quantities characterize complex quantum systems, most importantly in terms of the buildup of entanglement. Although a connection between OTOCs and entanglement entropy has been derived, the latter only quantifies entanglement in pure systems and is hard to access experimentally. In this work, we formally demonstrate that the multiple-quantum coherence spectra, a specific family of OTOCs well known in NMR, can be used as an entanglement witness and as a direct probe of multiparticle entanglement. Our results open a path to experimentally testing the fascinating idea that entanglement is the underlying glue that links thermodynamics, statistical mechanics, and quantum gravity.

Real-time dynamics of lattice gauge theories with a few-qubit quantum computer.

Gauge theories are fundamental to our understanding of interactions between the elementary constituents of matter as mediated by gauge bosons. However, computing the real-time dynamics in gauge theories is a notorious challenge for classical computational methods. This has recently stimulated theoretical effort, using Feynman's idea of a quantum simulator, to devise schemes for simulating such theories on engineered quantum-mechanical devices, with the difficulty that gauge invariance and the associated local conservation laws (Gauss laws) need to be implemented. Here we report the experimental demonstration of a digital quantum simulation of a lattice gauge theory, by realizing (1 + 1)-dimensional quantum electrodynamics (the Schwinger model) on a few-qubit trapped-ion quantum computer. We are interested in the real-time evolution of the Schwinger mechanism, describing the instability of the bare vacuum due to quantum fluctuations, which manifests itself in the spontaneous creation of electron-positron pairs. To make efficient use of our quantum resources, we map the original problem to a spin model by eliminating the gauge fields in favour of exotic long-range interactions, which can be directly and efficiently implemented on an ion trap architecture. We explore the Schwinger mechanism of particle-antiparticle generation by monitoring the mass production and the vacuum persistence amplitude. Moreover, we track the real-time evolution of entanglement in the system, which illustrates how particle creation and entanglement generation are directly related. Our work represents a first step towards quantum simulation of high-energy theories using atomic physics experiments-the long-term intention is to extend this approach to real-time quantum simulations of non-Abelian lattice gauge theories.

A quantum annealing architecture with all-to-all connectivity from local interactions.

Quantum annealers are physical devices that aim at solving NP-complete optimization problems by exploiting quantum mechanics. The basic principle of quantum annealing is to encode the optimization problem in Ising interactions between quantum bits (qubits). A fundamental challenge in building a fully programmable quantum annealer is the competing requirements of full controllable all-to-all connectivity and the quasi-locality of the interactions between physical qubits. We present a scalable architecture with full connectivity, which can be implemented with local interactions only. The input of the optimization problem is encoded in local fields acting on an extended set of physical qubits. The output is-in the spirit of topological quantum memories-redundantly encoded in the physical qubits, resulting in an intrinsic fault tolerance. Our model can be understood as a lattice gauge theory, where long-range interactions are mediated by gauge constraints. The architecture can be realized on various platforms with local controllability, including superconducting qubits, NV-centers, quantum dots, and atomic systems.

Non-standard Hubbard models in optical lattices: a review.

Originally, the Hubbard model was derived for describing the behavior of strongly correlated electrons in solids. However, for over a decade now, variations of it have also routinely been implemented with ultracold atoms in optical lattices, allowing their study in a clean, essentially defect-free environment. Here, we review some of the vast literature on this subject, with a focus on more recent non-standard forms of the Hubbard model. After giving an introduction to standard (fermionic and bosonic) Hubbard models, we discuss briefly common models for mixtures, as well as the so-called extended Bose-Hubbard models, that include interactions between neighboring sites, next-neighbor sites, and so on. The main part of the review discusses the importance of additional terms appearing when refining the tight-binding approximation for the original physical Hamiltonian. Even when restricting the models to the lowest Bloch band is justified, the standard approach neglects the density-induced tunneling (which has the same origin as the usual on-site interaction). The importance of these contributions is discussed for both contact and dipolar interactions. For sufficiently strong interactions, the effects related to higher Bloch bands also become important even for deep optical lattices. Different approaches that aim at incorporating these effects, mainly via dressing the basis, Wannier functions with interactions, leading to effective, density-dependent Hubbard-type models, are reviewed. We discuss also examples of Hubbard-like models that explicitly involve higher p orbitals, as well as models that dynamically couple spin and orbital degrees of freedom. Finally, we review mean-field nonlinear Schrödinger models of the Salerno type that share with the non-standard Hubbard models nonlinear coupling between the adjacent sites. In that part, discrete solitons are the main subject of consideration. We conclude by listing some open problems, to be addressed in the future.