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At least 775 records · Page 43

Thermodynamic Capacity of Quantum Processes

Thermodynamics imposes restrictions on what state transformations are possible. In the macroscopic limit of asymptotically many independent copies of a state—as for instance in the case of an ideal gas—the possible transformations become reversible and are fully characterized by the free energy. In this Letter, we present a thermodynamic resource theory for quantum processes that also becomes reversible in the macroscopic limit, a property that is especially rare for a resource theory of quantum channels. We identify a unique single-letter and additive quantity, the thermodynamic capacity, that characterizes the “thermodynamic value” of a quantum channel, in the sense that the work required to simulate many repetitions of a quantum process employing many repetitions of another quantum process becomes equal to the difference of the respective thermodynamic capacities. On a technical level, we provide asymptotically optimal constructions of universal implementations of quantum processes. A challenging aspect of this construction is the apparent necessity to coherently combine thermal engines that would run in different thermodynamic regimes depending on the input state. Furthermore, our results have applications in quantum Shannon theory by providing a generalized notion of quantum typical subspaces and by giving an operational interpretation to the entropy difference of a channel.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Molecular Level Design Principle behind Optimal Sizes of Photosynthetic LH2 Complex: Taming Disorder through Cooperation of Hydrogen Bonding and Quantum Delocalization

Here we discuss the light harvesting 2 (LH2) antenna complex from purple photosynthetic bacteria is an efficient natural excitation energy carrier with well-known symmetric structure, but the molecular level design principle governing its structure-function relationship is unknown. Our all-atomistic simulations of nonnatural analogues of LH2 as well as those of a natural LH2 suggest that nonnatural sizes of LH2-like complexes could be built. However, stable and consistent hydrogen bonding (HB) between bacteriochlorophyll and the protein is shown to be possible only near naturally occurring sizes, leading to significantly smaller disorder than for nonnatural ones. Extensive quantum calculations of intercomplex exciton transfer dynamics, sampled for a large set of disorder, reveal that taming the negative effect of disorder through a reliable HB as well as quantum delocalization of the exciton is a critical mechanism that makes LH2 highly functional, which also explains why the natural sizes of LH2 are indeed optimal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Towards string order melting of spin-1 particle chains in superconducting transmons using optimal control

Utilizing optimal control to simulate a model Hamiltonian is an emerging strategy that leverages the intrinsic physics of a device with digital quantum simulation methods. Here we evaluate optimal control for probing the nonequilibrium properties of symmetry-protected topological (SPT) states simulated with superconducting hardware. Assuming a tunable transmon architecture, we cast the evolution of these SPT states as a series of one- and two-site pulse optimization problems that are solved in the presence of leakage constraints. From the generated pulses, we classically simulate the time-dependent melting of the perturbed SPT string order across a six-site model with an average state infidelity of 10 -3 . The feasibility of these pulses as well as their efficient application indicate that high-fidelity simulations of string order melting are within reach of current quantum computing systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

High Quantum Efficiency Uni-Traveling-Carrier Photodiode for Optical to Microwave Transduction

Modern Quantum Information Systems (QIS) employ optical photons for long distance communication, operating at ambient temperature, between microwave cavities, which house microwave photons used in quantum computing and microwave detection. These optical photons, carried by fiber-optic or free-space links, offer a low-cost, uncooled alternative to bulky, expensive microwave coaxial cables, which are lossy, susceptible to EMI, and a significant thermal conductor to the outside ambient environment. To convert between these two types of photons and implement these optical interconnects, it is necessary to develop a high-performance photodetector for optical to microwave transduction. Freedom Photonics and the University of Virginia have a well-established partnership in developing high-performance photodiodes. In this Phase I effort, we collaborated in designing, fabricating, and testing an advanced, high-speed, high quantum efficiency prototype photodiode for transduction from optical to microwave frequencies. These devices have applications not only in quantum computing and axion detection, but also in other optical-cryogenic interconnect applications, in fields such as radio astronomy and quantum cryptography, as well as in quantum metrology and plasmonics. During this Phase I DOE program, we designed, fabricated, and tested prototype PIN GaAs photodiodes which targeted the performance parameters defined by the program. This process involved identifying a new target wavelength, different from that proposed initially, based on conversations with the Oak Ridge National Lab customer. We designed an epitaxial stack, optimized in theory for ≥95% quantum efficiency at 795 nm, ≥5 GHz, per the target objectives of the program. Additionally, we designed a fabrication process and associated mask plates for top-illuminated, AR-coated devices with device diameters ranging from 50 µm to 800 µm. Using these, we fabricated two 3” wafer quarters of devices, and characterized the devices’ dark current, quantum efficiency, and bandwidth for various device diameters. The prototype devices achieved a quantum efficiency of 89% at the target 795 nm detection wavelength. The bandwidth of the devices proved tricky to characterize, but a 50 µm diameter device shows a 3-dB bandwidth of at least 1.6 GHz, possibly a full 5 GHz, depending on the measurement setup. In the future, we plan to characterize the bandwidth of these devices using an impulse response measurement. All tasks for the Phase I were successfully completed, and sample prototype devices were provided to Oak Ridge National Lab Quantum Information Science researchers. The work performed in Phase I has established a strong foundation for future design and fabrication cycles in Phase II, if granted. The early tests at Oak Ridge National Labs will provide guidance for the required photodiode performance in devices to be supplied in Phase II.

42 ENGINEERING↗

Active Learning for Metamaterial Optimization on HPC and QC Integrated Systems

Active learning algorithms, integrating machine learning, quantum computing and optics simulation in an iterative loop, offer a promising approach to optimizing metamaterials. However, these algorithms can face difficulties in optimizing highly complex structures due to computational limitations. High-performance computing (HPC) and quantum computing (QC) integrated systems can address these issues by enabling parallel computing. In this study, we develop an active learning algorithm working on HPC-QC integrated systems. We evaluate the performance of optimization processes within active learning (i.e., training a machine learning model, problem-solving with quantum computing, and evaluating optical properties through wave-optics simulation) for highly complex metamaterial cases. Our results showcase that utilizing multiple cores on the integrated system can significantly reduce computational time, thereby enhancing the efficiency of optimization processes. Therefore, we expect that leveraging HPC-QC integrated systems helps effectively tackle large-scale optimization challenges in general.

Kim, Seongmin↗

A QUBO formulation for top-τ eigencentrality nodes

The efficient calculation of the centrality or “hierarchy” of nodes in a network has gained great relevance in recent years due to the generation of large amounts of data. The eigenvector centrality (aka eigencentrality) is quickly becoming a good metric for centrality due to both its simplicity and fidelity. In this work we lay the foundations for solving the eigencentrality problem of ranking the importance of the nodes of a network with scores from the eigenvector of the network, using quantum computational paradigms such as quantum annealing and gate-based quantum computing. The problem is reformulated as a quadratic unconstrained binary optimization (QUBO) that can be solved on both quantum architectures. The results focus on correctly identifying a given number of the most important nodes in numerous networks given by the sparse vector solution of our QUBO formulation of the problem of identifying the top- τ highest eigencentrality nodes in a network on both the D-Wave and IBM quantum computers.

97 MATHEMATICS AND COMPUTING↗

Noise dynamics of quantum annealers: estimating the effective noise using idle qubits

Quantum annealing is a type of analog computation that aims to use quantum mechanical fluctuations in search of optimal solutions of QUBO (quadratic unconstrained binary optimization) or, equivalently, Ising problems. Since NP-hard problems can in general be mapped to Ising and QUBO formulations, the quantum annealing paradigm has the potential to help solve various NP-hard problems. Current quantum annealers, such as those manufactured by D-Wave Systems, Inc. have various practical limitations including the size (number of qubits) of the problem that can be solved, the qubit connectivity, and error due to the environment or system calibration, which can reduce the quality of the solutions. Typically, for an arbitrary problem instance, the corresponding QUBO (or Ising) structure will not natively embed onto the available qubit architecture on the quantum chip. Thus, in these cases, a minor embedding of the problem structure onto the device is necessary. However, minor embeddings on these devices do not always make use of the full sparse chip hardware graph, and a large portion of the available qubits stay unused during quantum annealing. In this work, we embed a disjoint random QUBO on the unused parts of the chip alongside the QUBO to be solved, which acts as an indicator of the solution quality of the device over time. Using experiments on three different D-Wave quantum annealers, we demonstrate that (i) long term trends in solution quality exist on the D-Wave device, and (ii) the unused qubits can be used to measure the current level of noise of the quantum system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

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↗

Robustness of Gauge Digitization to Quantum Noise

Quantum noise limits the use of quantum memory in high energy physics simulations. In particular, it breaks the gauge symmetry of stored quantum states. We examine this effect for abelian and nonabelian theories and demonstrate that optimizing the digitization of gauge theories to quantum memory to account for noise channels can extend the lifetime before complete loss of gauge symmetry by $2-10\times$ over some other digitizations. These constructions also allow for quantum error correction to integrate the symmetries of quantum fields and prioritize the largest gauge violations.

Gustafson, Erik J.↗

Task-based weights for photon counting spectral x-ray imaging

Purpose: To develop a framework for taking the spatial frequency composition of an imaging task into account when determining optimal bin weight factors for photon counting energy sensitive x-ray systems. A second purpose of the investigation is to evaluate the possible improvement compared to using pixel based weights. Methods: The Fourier based approach of imaging performance and detectability index d' is applied to pulse height discriminating photon counting systems. The dependency of d' on the bin weight factors is made explicit, taking into account both differences in signal and noise transfer characteristics across bins and the spatial frequency dependency of interbin correlations from reabsorbed scatter. Using a simplified model of a specific silicon detector, d' values for a high and a low frequency imaging task are determined for optimal weights and compared to pixel based weights. Results: The method successfully identifies bins where a large point spread function degrades detection of high spatial frequency targets. The method is also successful in determining how to downweigh highly correlated bins. Quantitative predictions for the simplified silicon detector model indicate that improvements in the detectability index when applying task-based weights instead of pixel based weights are small for high frequency targets, but could be in excess of 10% for low frequency tasks where scatter-induced correlation otherwise degrade detectability. Conclusions: The proposed method makes the spatial frequency dependency of complex correlation structures between bins and their effect on the system detective quantum efficiency easier to analyze and allows optimizing bin weights for given imaging tasks. A potential increase in detectability of double digit percents in silicon detector systems operated at typical CT energies (100 kVp) merits further evaluation on a real system. The method is noted to be of higher relevance for silicon detectors than for cadmium (zink) telluride detectors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Superadiabatic scheme for optimizing the fast generation of tree-type 3D entanglement

High-dimensional entanglement has more superior security than qubit entanglement. Recently, adiabatic and fast-adiabatic schemes for generating a novel three-dimensional (3D) entanglement, tree-type 3D entanglement, were proposed. However, the previous schemes have their experimental defects, respectively. Here we give a superadiabatic scheme for optimizing the generation of tree-type 3D entanglement. Adequate numerical simulations prove that the scheme is not only fast, effective and robust, but also highly feasible in experiment. - Highlights: • The scheme for generating tree-type 3D entanglement is not only fast but also robust against the variation in the control parameters and decoherence induced by atomic spontaneous emissions and photon leakages from the cavity-fiber system. • The designed driving pulses are experimentally feasible Gaussian pulses which can reduce experimental difficulties. • The Hamiltonian used to speed up generating tree-type 3D entanglement is of the same form as the original Hamiltonian, which will greatly enhances the experimental feasibility of the scheme.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Effective detective quantum efficiency for two mammography systems: Measurement and comparison against established metrics

Purpose: The aim of this paper was to illustrate the value of the new metric effective detective quantum efficiency (eDQE) in relation to more established measures in the optimization process of two digital mammography systems. The following metrics were included for comparison against eDQE: detective quantum efficiency (DQE) of the detector, signal difference to noise ratio (SdNR), and detectability index (d′) calculated using a standard nonprewhitened observer with eye filter.Methods: The two systems investigated were the Siemens MAMMOMAT Inspiration and the Hologic Selenia Dimensions. The presampling modulation transfer function (MTF) required for the eDQE was measured using two geometries: a geometry containing scattered radiation and a low scatter geometry. The eDQE, SdNR, and d′ were measured for poly(methyl methacrylate) (PMMA) thicknesses of 20, 40, 60, and 70 mm, with and without the antiscatter grid and for a selection of clinically relevant target/filter (T/F) combinations. Figures of merit (FOMs) were then formed from SdNR and d′ using the mean glandular dose as the factor to express detriment. Detector DQE was measured at energies covering the range of typical clinically used spectra.Results: The MTF measured in the presence of scattered radiation showed a large drop at low spatial frequency compared to the low scatter method and led to a corresponding reduction in eDQE. The eDQE for the Siemens system at 1 mm{sup −1} ranged between 0.15 and 0.27, depending on T/F and grid setting. For the Hologic system, eDQE at 1 mm{sup −1} varied from 0.15 to 0.32, again depending on T/F and grid setting. The eDQE results for both systems showed that the grid increased the system efficiency for PMMA thicknesses of 40 mm and above but showed only small sensitivity to T/F setting. While results of the SdNR and d′ based FOMs confirmed the eDQE grid position results, they were also more specific in terms of T/F selection. For the Siemens system at 20 mm PMMA, the FOMs indicated Mo/Mo (grid out) as optimal while W/Rh (grid in) was the optimal configuration at 40, 60, and 70 mm PMMA. For the Hologic, the FOMs pointed to W/Rh (grid in) at 20 and 40 mm of PMMA while W/Ag (grid in) gave the highest FOM at 60 and 70 mm PMMA. Finally, DQE at 1 mm{sup −1} averaged for the four beam qualities studied was 0.44 ± 0.02 and 0.55 ± 0.03 for the Siemens and Hologic detectors, respectively, indicating only a small influence of energy on detector DQE.Conclusions: Both the DQE and eDQE data showed only a small sensitivity to T/F setting for these two systems. The eDQE showed clear preferences in terms of scatter reduction, being highest for the grid-in geometry for PMMA thicknesses of 40 mm and above. The SdNR and d′ based figures of merit, which contain additional weighting for contrast and dose, pointed to specific T/F settings for both systems.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Scaling adaptive quantum simulation algorithms via operator pool tiling

Adaptive variational quantum simulation algorithms use information from a quantum computer to dynamically create optimal trial wave functions for a given problem Hamiltonian. A key ingredient in these algorithms is a predefined operator pool from which trial wave functions are constructed. Finding suitable pools is critical for the efficiency of the algorithm as the problem size increases. Here, we present a technique called operator pool tiling that facilitates the construction of problem-tailored pools for arbitrarily large problem instances. By first performing an Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) calculation on a smaller instance of the problem using a large, but computationally inefficient, operator pool, we extract the most relevant operators and use them to design more efficient pools for larger instances. We demonstrate the method here on strongly correlated quantum spin models in one and two dimensions, finding that ADAPT automatically finds a highly effective ansatz for these systems. Given that many problems, such as those arising in condensed matter physics, have a naturally repeating lattice structure, we expect the pool tiling method to be a widely applicable technique apt for such systems. Published by the American Physical Society 2024

Van Dyke, John S. (ORCID:0000000167815480)↗

Identifying the minor set cover of dense connected bipartite graphs via random matching edge sets

Using quantum annealing to solve an optimization problem requires minor embedding a logic graph into a known hardware graph. We introduce the minor set cover (MSC) of a known graph GG : a subset of graph minors which contain any remaining minor of the graph as a subgraph, in an effort to reduce the complexity of the minor embedding problem. Any graph that can be embedded into GG will be embeddable into a member of the MSC. Focusing on embedding into the hardware graph of commercially available quantum annealers, we establish the MSC for a particular known virtual hardware, which is a complete bipartite graph. Furthermore, we show that the complete bipartite graph K N,N has a MSC of N minors, from which K N+1 is identified as the largest clique minor of K N,N . In the case of determining the largest clique minor of hardware with faults we briefly discussed this open question.

97 MATHEMATICS AND COMPUTING↗

Differentiable Quantum Programming with Unbounded Loops

The emergence of variational quantum applications has led to the development of automatic differentiation techniques in quantum computing. Existing work has formulated differentiable quantum programming with bounded loops, providing a framework for scalable gradient calculation by quantum means for training quantum variational applications. However, promising parameterized quantum applications, e.g., quantum walk and unitary implementation, cannot be trained in the existing framework due to the natural involvement of unbounded loops. To fill in the gap, we provide the first differentiable quantum programming framework with unbounded loops, including a newly designed differentiation rule, code transformation, and their correctness proof. Technically, we introduce a randomized estimator for derivatives to deal with the infinite sum in the differentiation of unbounded loops, whose applicability in classical and probabilistic programming is also discussed. We implement our framework with Python and Q# and demonstrate a reasonable sample efficiency. Through extensive case studies, we showcase an exciting application of our framework in automatically identifying close-to-optimal parameters for several parameterized quantum applications.

Computer Science↗

A Stabilizer Framework for the Contextual Subspace Variational Quantum Eigensolver and the Noncontextual Projection Ansatz

Quantum chemistry is a promising application for noisy intermediate-scale quantum (NISQ) devices. However, quantum computers have thus far not succeeded in providing solutions to problems of real scientific significance, with algorithmic advances being necessary to fully utilize even the modest NISQ machines available today. We discuss a method of ground state energy estimation predicated on a partitioning of the molecular Hamiltonian into two parts: one that is noncontextual and can be solved classically, supplemented by a contextual component that yields quantum corrections obtained via a Variational Quantum Eigensolver (VQE) routine. This approach has been termed Contextual Subspace VQE (CS-VQE); however, there are obstacles to overcome before it can be deployed on NISQ devices. The problem we address here is that of the ansatz, a parametrized quantum state over which we optimize during VQE; it is not initially clear how a splitting of the Hamiltonian should be reflected in the CS-VQE ansätze. We propose a “noncontextual projection” approach that is illuminated by a reformulation of CS-VQE in the stabilizer formalism. This defines an ansatz restriction from the full electronic structure problem to the contextual subspace and facilitates an implementation of CS-VQE that may be deployed on NISQ devices. We validate the noncontextual projection ansatz using a quantum simulator and demonstrate chemically precise ground state energy calculations for a suite of small molecules at a significant reduction in the required qubit count and circuit depth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Generalized echo squeezing protocol with near-Heisenberg-limit sensitivity and strong robustness against detection noise and variation in squeezing parameter

We present a generalized echo squeezing protocol (GESP) as a generalization of the Schrödinger cat state protocol with the value of the squeezing parameter being an arbitrary number rather than π / 2 . We show analytically that over a very broad range of the squeezing parameter the sensitivity of the GESP reaches the Heisenberg limit within a factor of 2 . For a large number of atoms, N , this plateau interval is almost the whole range from zero to π / 2 , and the sensitivity is independent of the parity of N . Therefore, it is possible to operate a sensor over a wide interval of the squeezing parameter without changing the sensitivity. This is to be contrasted with the conventional echo squeezing protocol (CESP) which only works for a very small interval of the squeezing parameter. We also show that, in contrast to the CESP, the sensitivity of the GESP is close to the quantum Cramér-Rao bound over the whole range of the squeezing parameter, indicating that the phase-shift information contained in the quantum state is near-optimally extracted. We find that the enhancement in sensitivity in the case of the GESP is due to a combination of two parameters: the phase magnification factor (PMF) and the noise amplification factor (NAF). As the value of the squeezing parameter increases, both PMF and NAF increase, while keeping the ratio of the PMF to the NAF essentially constant, yielding a net enhancement of sensitivity at the Heisenberg limit within a factor of 2 over the whole plateau interval. An important consequence of this behavior is that the robustness of the GESP against detection noise easily exceeds that of the CESP for a broad range of values of the squeezing parameter. As such, in the context of an experimental study, it should be possible to achieve a net enhancement in sensitivity higher than that for the CESP, under typical conditions where detection noise exceeds the quantum projection noise of an unsqueezed state with the same number of atoms. Finally, we consider the fragility of the GESP against decoherence mechanisms, and show how a balance between the fragility against the decoherence mechanisms and the robustness against detection noise would in practice determine the optimal choice of parameters for the GESP.

Li, Jinyang↗

QM/MM Simulation (B3LYP) of the RNase A Cleavage-Transesterification Reaction Supports a Triester AN+DN Associative Mechanism with an O2´ H Internal Proton Transfer

The mechanism of the backbone cleavage transesterification step of the RNase A enzyme remains controversial even after 60 years of study. We report QM/MM free energy calculations for two optimized reaction paths based on an analysis of all structural data and identified by a search for reaction coordinates using a reliable quantum chemistry method (B3LYP), equilibrated structural optimizations, and free energy estimations. Both paths are initiated by nucleophilic attack of the ribose O2? oxygen on the neighboring diester phosphate bond and both reach the same product state (PS) (a O3??O2? cyclic phosphate and a O5? hydroxyl terminated fragment). Path 1, resembles the widely accepted dianionic transition state (TS) general acid (His 119)/base (His 12) classical mechanism. However, this path has a barrier (25 kcal/mol) higher than that of the rate limiting hydrolysis step and a very loose TS. In Path 2, the proton initially coordinating the O2? migrates to the non-bridging O1P in the initial reaction path rather than directly to the general base resulting in a triester (substrate as base) AN+DN mechanism with a monoanionic weakly stable intermediate. The structures in the transition region are associative with low barriers (TS1 10, TS2 7.5 kcal/mol). The Path 2 mechanism is consistent with the many results from enzyme and buffer catalyzed and uncatalyzed analog reactions and leads to a PS consistent with the reactive state for the following hydrolysis step. The differences between the consistently estimated barriers in Path 1 and 2 lead to a 1011 difference in rate strongly supporting the less accepted triester mechanism.

Environmental Molecular Sciences Laboratory↗