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DOE OSTI2026

Self-consistent mean-field quantum approximate optimization

We introduce a self-consistent mean-field quantum optimization algorithm that approximates the ground state of classical Ising Hamiltonians. The algorithm decomposes the problem into independent subproblems and treats the interactions between them in a mean-field manner. These interactions are captured by a common environment, constructed self-consistently through a variational quantum circuit, and which modifies the subproblems to account for mutual influence while maintaining computational independence. Consequently, subproblems can be solved individually, avoiding the computational cost of the full problem. We explore the properties of the generated environment and assess the algorithm's performance through extensive numerical simulations on Sherrington-Kirkpatrick spin glasses. Furthermore, we apply it experimentally to a weighted maximum clique problem applied to molecular docking. This framework enables the solution of problems that would otherwise exceed the qubit and gate counts of current quantum hardware.

Dupont, Maxime [Rigetti Computing] (ORCID:00000001↗

DOE OSTI2026

Self-consistent mean-field quantum approximate optimization

Dupont, Maxime [Rigetti Computing] (ORCID:00000001↗

DOE OSTI2026

Self-consistent mean-field quantum approximate optimization

Dupont, Maxime [Rigetti Computing] (ORCID:00000001↗

DOE OSTI2026

Optimization performance, fidelity, and cost: SIAM VQE

This dataset contains files storing results from classically-simulated quantum subroutines within a dynamical mean-field theory workflow, and jupyter notebooks processing the data in these files to generate plots. The files store: (1) Results from variational quantum eigensolver (VQE) simulations searching for optimal parameters allowing parametrized quantum circuits to prepare approximations to ground states of different Anderson impurity models (AIMs) (2) Results from simulations of a quantum Lanczos algorithm (QLA) estimating the Lanczos coefficients defining the continued-fraction representation of an (AIM) Green’s function Description: Any file named vqe_gs_results* stores approximations to the ground state and energy of a given AIM estimated using three different methods: (1) Numerical diagonalization (2) Ideal VQE simulation (3) VQE simulation with sampling noise For each VQE simulations metadata about the optimization (optimization results plus number of quantum circuits that would have been executed on real hardware) is also stored. Any file named qla_dos_results* estimations for the Lanczos coefficients defining the Green’s function of an AIM. The stored estimations are achieved using different methods: (1) Numerical Lanczos algorithm from initial states obtained from numerical diagonalization (2) Simulated quantum Lanczos algorithm from initial states prepared from parametrized quantum circuits yielded by corresponding ideal and noisy VQE subroutines. The dataset is used and described in M. Karabin et al., "Quantum solver for single-impurity Anderson models with particle-hole symmetry", Phys. Rev. Research 8, 033066 (2026). DOI: https://doi.org/10.1103/7ys3-tl4l

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Toward Accelerating Discovery via Physics-Driven and Interactive Multifidelity Bayesian Optimization

Both computational and experimental material discovery bring forth the challenge of exploring multidimensional and often nondifferentiable parameter spaces, such as phase diagrams of Hamiltonians with multiple interactions, composition spaces of combinatorial libraries, processing spaces, and molecular embedding spaces. Often these systems are expensive or time consuming to evaluate a single instance, and hence classical approaches based on exhaustive grid or random search are too data intensive. This resulted in strong interest toward active learning methods such as Bayesian optimization (BO) where the adaptive exploration occurs based on human learning (discovery) objective. However, classical BO is based on a predefined optimization target, and policies balancing exploration and exploitation are purely data driven. In practical settings, the domain expert can pose prior knowledge of the system in the form of partially known physics laws and exploration policies often vary during the experiment. Here, we propose an interactive workflow building on multifidelity BO (MFBO), starting with classical (data-driven) MFBO, then expand to a proposed structured (physics-driven) structured MFBO (sMFBO), and finally extend it to allow human-in-the-loop interactive interactive MFBO (iMFBO) workflows for adaptive and domain expert aligned exploration. These approaches are demonstrated over highly nonsmooth multifidelity simulation data generated from an Ising model, considering spin–spin interaction as parameter space, lattice sizes as fidelity spaces, and the objective as maximizing heat capacity. Detailed analysis and comparison show the impact of physics knowledge injection and real-time human decisions for improved exploration with increased alignment to ground truth. Here, the associated notebooks allow to reproduce the reported analyses and apply them to other systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

A New Hybrid Quantum-Classical Algorithm for Solving the Unit Commitment Problem

Solving problems related to planning and operations of large-scale power systems is challenging on classical computers due to their inherent nature as mixed-integer and nonlinear problems. Quantum computing provides new avenues to approach these problems. We develop a hybrid quantum-classical algorithm for the Unit Commitment (UC) problem in power systems which aims at minimizing the total cost while optimally allocating generating units to meet the hourly demand of the power loads. The hybrid algorithm combines a variational quantum algorithm (VQA) with a classical Benders-type heuristic. The resulting algorithm computes approximate solutions to UC in three stages: i) a collection of UC vectors capable meeting the power demand with lowest possible operating costs is generated based on VQA; ii) a classical sequential least squares programming (SLSQP) routine is leveraged to find the optimal power level corresponding to a predetermined number of candidate vectors; iii) in the last stage, the approximate solution of UC along with generating units power level combination is given. To demonstrate the effectiveness of the presented method, three different systems with 3 generating units, 10 generating units, and 26 generating units were tested for different time periods. In addition, convergence of the hybrid quantum-classical algorithm for select time periods is proven out on IonQ's Forte system.

Aboumrad, Willie [IonQ, Inc]↗

NASA NTRS2007

Optimizations of a Hardware Decoder for Deep-Space Optical Communications

The National Aeronautics and Space Administration has developed a capacity approaching modulation and coding scheme that comprises a serial concatenation of an inner accumulate pulse-position modulation (PPM) and an outer convolutional code [or serially concatenated PPM (SCPPM)] for deep-space optical communications. Decoding of this code uses the turbo principle. However, due to the nonbinary property of SCPPM, a straightforward application of classical turbo decoding is very inefficient. Here, we present various optimizations applicable in hardware implementation of the SCPPM decoder. More specifically, we feature a Super Gamma computation to efficiently handle parallel trellis edges, a pipeline-friendly 'maxstar top-2' circuit that reduces the max-only approximation penalty, a low-latency cyclic redundancy check circuit for window-based decoders, and a high-speed algorithmic polynomial interleaver that leads to memory savings. Using the featured optimizations, we implement a 6.72 megabits-per-second (Mbps) SCPPM decoder on a single field-programmable gate array (FPGA). Compared to the current data rate of 256 kilobits per second from Mars, the SCPPM coded scheme represents a throughput increase of more than twenty-six fold. Extension to a 50-Mbps decoder on a board with multiple FPGAs follows naturally. We show through hardware simulations that the SCPPM coded system can operate within 1 dB of the Shannon capacity at nominal operating conditions.

quadratic polynomial interleaver↗

DOE OSTI2026

Distributed Quantum-Enhanced Optimization: A Topographical Preconditioning Approach for High-Dimensional Search

Optimization problems become fundamentally challenging as the number of variables increases. Because the volume of the search space grows exponentially, classical algorithms frequently fail to locate the global minimum of non-convex functions. While quantum optimization offers a potential alternative, mapping continuous problems onto near-term quantum hardware introduces severe scaling limits and barren plateaus. To bridge this gap, we propose the Distributed Quantum-Enhanced Optimization (D-QEO) framework. Instead of forcing the quantum processor to find the exact minimum, we use it simply as a topographical preconditioner. The QPU maps the landscape to locate the most promising basin of attraction, generating high-quality seed points for a classical GPU-accelerated solver to refine. To make this approach viable for utility-scale problems, we exploit the mathematical structure of separable functions. This allows us to cut a 50-qubit (i.e., $2^{50}$) global search space into independent and manageable sub-spaces using 5-qubit subcircuits. By executing these fragments concurrently with CUDA-Q, we completely bypass the overhead of cross-register entanglement and classical tensor knitting for separable functions. Benchmarks on the 10-dimensional Rastrigin and Ackley functions show that D-QEO prevents the exponential failure rates observed in purely classical algorithms. Furthermore, this quantum warm-start significantly reduces the number of classical BFGS iterations required to converge, providing a highly practical blueprint for utilizing near-term quantum resources in complex global search.

Soos, Dominik [Old Dominion U.]↗

DOE OSTI2025

Bridging paradigms: Designing for HPC-Quantum convergence

Here, this paper presents a comprehensive software stack architecture for integrating quantum computing (QC) capabilities with High-Performance Computing (HPC) environments. While quantum computers show promise as specialized accelerators for scientific computing, their effective integration with classical HPC systems presents significant technical challenges. We propose a hardware-agnostic software framework that supports both current noisy intermediate-scale quantum devices and future fault-tolerant quantum computers, while maintaining compatibility with existing HPC workflows. The architecture includes a quantum gateway interface, standardized APIs for resource management, and robust scheduling mechanisms to handle both simultaneous and interleaved quantum–classical workloads. Key innovations include: (1) a unified resource management system that efficiently coordinates quantum and classical resources, (2) a flexible quantum programming interface that abstracts hardware-specific details, (3) A Quantum Platform Manager API that simplifies the integration of various quantum hardware systems, and (4) a comprehensive tool chain for quantum circuit optimization and execution. We demonstrate our architecture through implementation of quantum–classical algorithms, including the variational quantum linear solver, showcasing the framework’s ability to handle complex hybrid workflows while maximizing resource utilization. This work provides a foundational blueprint for integrating QC capabilities into existing HPC infrastructures, addressing critical challenges in resource management, job scheduling, and efficient data movement between classical and quantum resources.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

End-to-end protocol for high-quality quantum approximate optimization algorithm parameters with few shots

The quantum approximate optimization algorithm (QAOA) is a quantum heuristic for combinatorial optimization that has been demonstrated to scale better than state-of-the-art classical solvers for some problems. For a given problem instance, QAOA performance depends crucially on the choice of the parameters. While average-case optimal parameters are available in many cases, meaningful performance gains can be obtained by fine-tuning these parameters for a given instance. This task is especially challenging, however, when the number of circuit executions (shots) is limited. In this work, we develop an end-to-end protocol that combines multiple parameter settings and fine-tuning techniques. We use large-scale numerical experiments to optimize the protocol for the shot-limited setting and observe that optimizers with the simplest internal model (linear) perform best. We implement the optimized pipeline on a trapped-ion processor using up to 32 qubits and 5 QAOA layers, and we demonstrate that the pipeline is robust to small amounts of hardware noise. To the best of our knowledge, these are the largest demonstrations of QAOA parameter fine-tuning on a trapped-ion processor in terms of two-qubit gate count.

quantum algorithms & computation↗

NASA NTRS1994

Low-dissipation and -dispersion Runge-Kutta schemes for computational acoustics

In this paper, we investigate accurate and efficient time advancing methods for computational acoustics, where non-dissipative and non-dispersive properties are of critical importance. Our analysis pertains to the application of Runge-Kutta methods to high-order finite difference discretization. In many CFD applications multi-stage Runge-Kutta schemes have often been favored for their low storage requirements and relatively large stability limits. For computing acoustic waves, however, the stability consideration alone is not sufficient, since the Runge-Kutta schemes entail both dissipation and dispersion errors. The time step is now limited by the tolerable dissipation and dispersion errors in the computation. In the present paper, it is shown that if the traditional Runge-Kutta schemes are used for time advancing in acoustic problems, time steps greatly smaller than that allowed by the stability limit are necessary. Low-Dissipation and -Dispersion Runge-Kutta (LDDRE) schemes are proposed, based on an optimization that minimizes the dissipation and dispersion errors for wave propagation. Order optimizations of both single-step and two-step alternating schemes are considered. The proposed LDDRK schemes are remarkably more efficient than the classical Runge-Kutta schemes for acoustic computations. Moreover, low storage implementations of the optimized schemes are discussed. Special issues of implementing numerical boundary conditions in the LDDRK schemes are also addressed.

Hu, F. Q.↗

NASA NTRS1996

Investigation of Low-Reynolds-Number Rocket Nozzle Design Using PNS-Based Optimization Procedure

An optimization approach to rocket nozzle design, based on computational fluid dynamics (CFD) methodology, is investigated for low-Reynolds-number cases. This study is undertaken to determine the benefits of this approach over those of classical design processes such as Rao's method. A CFD-based optimization procedure, using the parabolized Navier-Stokes (PNS) equations, is used to design conical and contoured axisymmetric nozzles. The advantage of this procedure is that it accounts for viscosity during the design process; other processes make an approximated boundary-layer correction after an inviscid design is created. Results showed significant improvement in the nozzle thrust coefficient over that of the baseline case; however, the unusual nozzle design necessitates further investigation of the accuracy of the PNS equations for modeling expanding flows with thick laminar boundary layers.

Hussaini, M. Moin↗

DOE OSTI2026

Diethylenetriamine-functionalized graphene oxide: Insights into ion adsorption and applications in rare earth element separation

The growing demand for critical minerals and materials requires atom- and energy-efficient, selective separations to overcome the challenges posed by the similar chemical and physical properties of the rare earth elements (REEs) and their low concentrations in unconventional domestic feedstocks. Here, in this study, we developed diethylenetriamine-functionalized graphene oxide (DETA-GO) as a membrane material for REE adsorption and separation. Synthesis conditions were optimized to maximize nitrogen incorporation while also preserving GO dispersibility for facile membrane fabrication. We investigated the mechanism of amine functionalization, the nitrogen-bonding configurations, the organization of the interlayer transport channels, and the resulting effects on ion and water transport for REE separations. Neat-GO and DETA-GO multilayer laminate membranes were fabricated by vacuum filtration onto polymer supports. To investigate the effects of amine functionalization, the membranes were characterized using scanning electron microscopy, Raman, Fourier transform infrared, and X-ray photoelectron spectroscopy, as well as grazing-incidence X-ray diffraction measurements. Ion permeation experiments with representative lanthanum (La 3+ ) and ytterbium (Yb 3+ ) solutions revealed enhanced ion adsorption and water transport through DETA-GO membranes compared to neat-GO. The strong affinity of the membranes for multivalent REEs was also validated with conductivity and inductively coupled plasma mass spectrometry measurements. Atomistic insight into the role of amine functionalization in modulating nanochannel architecture and long-term stability, optimizing adsorption sites, and regulating REE and water transport was obtained using classical molecular dynamics simulations. Collectively, our joint experimental and theoretical study demonstrates the potential of DETA-GO membranes for selective REE separations, offering insights into ion-binding mechanisms, water-transport properties, and nanochannel optimization for the recovery of critical materials from aqueous feedstocks.

Adsorbent↗

DOE OSTI2026

Strong-field QED limitations on TeV-class plasma wakefield accelerators

We demonstrate that quantum and classical radiation effects can become non-negligible for TeV-class beams propagating through plasma channels typical of staged plasma accelerators. Although the quantum nonlinearity parameter χ e remains small under currently envisioned experimental conditions, the cumulative influence of radiation over long acceleration distances can lead to significant modifications to the beam’s energy spread, emittance, and polarization. Our analytic models, validated by particle-in-cell simulations, highlight that for standard Gaussian beams, the orbit-induced energy spread dominates over quantum stochastic effects but can be mitigated by tailoring the beam profile, for example, through ring-shaped transverse distributions. In regimes where the radiation reaction approaches the accelerating force, the emittance may be cooled, forming distinctive ring-shaped phase-space structures. Finally, we analyze the influence of the radiation effect on spin transport inside the wakefield. These findings underscore the importance of considering both classical and quantum radiation dynamics in the design and optimization of future high-intensity plasma accelerators.

accelerator↗

DOE OSTI2026

Correlation-aware binning for small-angle neutron scattering via Gaussian-process inference

Binning in small-angle neutron scattering (SANS) is typically performed empirically, with fixed parameters chosen for convenience rather than statistical optimality. Such practices often fail to balance statistical precision and spatial resolution, leading to inconsistencies across instruments and datasets. Here we establish a correlation-aware framework that determines the optimal bin width from first principles by extending the classical Freedman–Diaconis (FD) rule to account for inter-bin correlations with a Gaussian process. In this formulation, the scattering intensity is treated as a smooth stochastic field whose statistical coherence is described by a covariance matrix. Analytical expressions of errors derived from this model yield closed-form criteria that separate the total deviation into contributions from counting noise, aliasing distortion and curvature-dependent correlation effects. Expressed in reduced variables, the resulting dimensionless error surface reveals a continuous transition from the uncorrelated FD regime to the correlation-dominated limit, providing a unified description of noise suppression and resolution control. Because the formulation depends only on the profile characteristics of scattering intensity I(Q), specifically its average intensity and first- and second-order derivatives, it applies generally to any SANS measurement regardless of sample, instrument or geometry. Experimental validation using small- and ultra-small-angle neutron scattering data confirms the predicted scaling behavior, demonstrating that correlation-aware inference systematically reduces mean-squared error and enables information-efficient reproducible data reduction across materials and instruments.

Tung, Chi-Huan [ORNL] (ORCID:0000000221972074)↗

NASA NTRS1999

Reconfigurable Flight Control Designs With Application to the X-33 Vehicle

Two methods for control system reconfiguration have been investigated. The first method is a robust servomechanism control approach (optimal tracking problem) that is a generalization of the classical proportional-plus-integral control to multiple input-multiple output systems. The second method is a control-allocation approach based on a quadratic programming formulation. A globally convergent fixed-point iteration algorithm has been developed to make onboard implementation of this method feasible. These methods have been applied to reconfigurable entry flight control design for the X-33 vehicle. Examples presented demonstrate simultaneous tracking of angle-of-attack and roll angle commands during failures of the right body flap actuator. Although simulations demonstrate success of the first method in most cases, the control-allocation method appears to provide uniformly better performance in all cases.

Burken, John J.↗

NASA NTRS2001

Two Reconfigurable Flight-Control Design Methods: Robust Servomechanism and Control Allocation

Two methods for control system reconfiguration have been investigated. The first method is a robust servomechanism control approach (optimal tracking problem) that is a generalization of the classical proportional-plus-integral control to multiple input-multiple output systems. The second method is a control-allocation approach based on a quadratic programming formulation. A globally convergent fixed-point iteration algorithm has been developed to make onboard implementation of this method feasible. These methods have been applied to reconfigurable entry flight control design for the X-33 vehicle. Examples presented demonstrate simultaneous tracking of angle-of-attack and roll angle commands during failures of the fight body flap actuator. Although simulations demonstrate success of the first method in most cases, the control-allocation method appears to provide uniformly better performance in all cases.

Burken, John J.↗

NASA NTRS2005

Optical vector receiver operating near the quantum limit

An optical receiver concept or binary signals with performance approaching the quantum limit at low average signal background photons has been devised by Dolinar, however this receiver requires ideal optical combining and complicated real-time shaping of the local field, hence tends to be difficult to implement at high data rates. A simpler nulling receiver that approaches the quantum limit without complex optical processing, suitable for high-rate operation has been suggested earlier by Kennedy. Here we formulate a vector receiver concept that incorporates the Kennedy receiver together with a physical beamsplitter, but also utilizes the reflected signal component to improve signal detection. It is found that augmenting the Kennedy receiver with classical coherent detection at the auxiliary beamsplitter output, and optimally processing the vector observations, always improves on the performance of the Kennedy receiver alone, significantly so at low average photon rates. This is precisely the region of operation where modern codes approach channel capacity. It is also shown that the addition of background radiation has little effect on the performance of the coherent receiver component, suggesting a viable approach for near quantum-limited performance in high background environments

Lau, Chi-Wung↗