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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A Quantum Approach for Implementing Fixed-Point Arithmetic in Solving Ordinary Differential Equations

Differential equations (DEs) serve as fundamental tools in mathematical modeling across scientific disciplines, yet classical numerical solvers face limitations with large-scale or computationally intensive problems. This study explores a quantum-inspired approach to solving DEs, combining quantum- inspired techniques with classical methods. It focuses on fixed- point arithmetic on quantum circuits, utilizing basic quantum gates to manipulate DE solutions. We expand upon the techniques introduced by Zanger et al. [Quantum, 5, 502 (2021)] by offering a precise computation for a fixed-point signed multiplication scheme, while also presenting a quantum circuit capable of executing the fixed-point division algorithm. We demonstrate the feasibility of our approach through the simulation of a linear Ordinary Differential Equation (ODE), where initial conditions and parameters are encoded into quantum circuits using fixed- point representation. By executing sequences of quantum gates mimicking numerical integration steps, we obtain approximate solutions to the ODE with specified fixed-point precision.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Finding Maximum Cliques on the D-Wave Quantum Annealer

This work assesses the performance of the D-Wave 2X (DW) quantum annealer for finding a maximum clique in a graph, one of the most fundamental and important NP-hard problems. Because the size of the largest graphs DW can directly solve is quite small (usually around 45 vertices), we also consider decomposition algorithms intended for larger graphs and analyze their performance. For smaller graphs that fit DW, we provide formulations of the maximum clique problem as a quadratic unconstrained binary optimization (QUBO) problem, which is one of the two input types (together with the Ising model) acceptable by the machine, and compare several quantum implementations to current classical algorithms such as simulated annealing, Gurobi, and third-party clique finding heuristics. We further estimate the contributions of the quantum phase of the quantum annealer and the classical post-processing phase typically used to enhance each solution returned by DW. We demonstrate that on random graphs that fit DW, no quantum speedup can be observed compared with the classical algorithms. On the other hand, for instances specifically designed to fit well the DW qubit interconnection network, we observe substantial speed-ups in computing time over classical approaches.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Degeneracy engineering for classical and quantum annealing: A case study of sparse linear regression in collider physics

Classical and quantum annealing are computing paradigms that have been proposed to solve a wide range of optimization problems. In this paper, we aim to enhance the performance of annealing algorithms by introducing the technique of degeneracy engineering, through which the relative degeneracy of the ground state is increased by modifying a subset of terms in the objective Hamiltonian. We illustrate this novel approach by applying it to the example of ℓ 0 -norm regularization for sparse linear regression, which is, in general, an NP-hard optimization problem. Specifically, we show how to cast ℓ 0 -norm regularization as a quadratic unconstrained binary optimization (QUBO) problem, suitable for implementation on annealing platforms. As a case study, we apply this QUBO formulation to energy flow polynomials in high-energy collider physics, finding that degeneracy engineering substantially improves the annealing performance. Furthermore, our results motivate the application of degeneracy engineering to a variety of regularized optimization problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Quantum-Inspired Power System Reliability Assessment

To enable an in-depth study of power system operation and planning, the assessment of standard reliability indices is inevitable. The Monte Carlo Simulation (MCS) approach is a broadly used method in replacing the analytical methods in reliability indices assessment. The accuracy of MCS, however, highly depends on the sampling size, and hence, a complicated system with large number of components requires a large sampling size and daunting computational effort. To address this shortcoming, we, in this paper attempt to take advantage of potentials of the quantum computing (QC) for power system reliability assessment by realizing the following contributions: 1) an innovative quantum model designed for reliability assessment; 2) a quantum circuit that achieves the quadratic speed up compared to the classical MCS method; 3) an efficient quantum amplitude estimation (QAE) algorithm to accurately evaluate the reliability indices. The accuracy and efficacy of the quantum reliability method are extensively verified and demonstrated on both radial and mesh distribution systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

A Backend-agnostic, Quantum-classical Framework for Simulations of Chemistry in C ++

As quantum computing hardware systems continue to advance, the research and development of performant, scalable, and extensible software architectures, languages, models, and compilers is equally as important to bring this novel coprocessing capability to a diverse group of domain computational scientists. For the field of quantum chemistry, applications and frameworks exist for modeling and simulation tasks that scale on heterogeneous classical architectures, and we envision the need for similar frameworks on heterogeneous quantum-classical platforms. Furthermore, we present the XACC system-level quantum computing framework as a platform for prototyping, developing, and deploying quantum-classical software that specifically targets chemistry applications. We review the fundamental design features in XACC, with special attention to its extensibility and modularity for key quantum programming workflow interfaces and provide an overview of the interfaces most relevant to simulations of chemistry. A series of examples demonstrating some of the state-of-the-art chemistry algorithms currently implemented in XACC are presented, while also illustrating the various APIs that would enable the community to extend, modify, and devise new algorithms and applications in the realm of chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Variational quantum simulation of the critical Ising model with symmetry averaging

Here we investigate the use of deep multiscale entanglement renormalization ansatz (DMERA) circuits as a variational ansatz. We use the exactly solvable one-dimensional critical transverse-field Ising model as a test bed. Numerically exact simulation of the quantum circuit ansatz can in this case be carried out to hundreds of qubits by exploiting efficient classical algorithms for simulating matchgate circuits. We find that, for this system, the DMERA strongly outperforms a standard quantum approximate optimization algorithm (QAOA)–style ansatz, and that a major source of systematic error in correlation functions approximated using the DMERA is the breaking of the translational and Kramers-Wannier symmetries of the transverse-field Ising model. We are able to reduce this error by up to four orders of magnitude by symmetry averaging, without incurring additional cost in qubits or circuit depth. Here, we propose that this technique for mitigating systematic error could be applied to noisy intermediate-scale quantum (NISQ) simulations of physical systems with other symmetries.

1-dimensional spin chains↗
DOE OSTI2025

Potential quantum advantage for simulation of fluid dynamics

Numerical simulation of turbulent fluid dynamics needs to either parametrize turbulence—which introduces large uncertainties—or explicitly resolve the smallest scales—which is prohibitively expensive. Here, we provide evidence through analytic bounds and numerical studies that a potential quantum speedup can be achieved to simulate fluid dynamics using quantum computing. Specifically, we provide a lattice Boltzmann formulation of fluid dynamics for which we give evidence that low-order Carleman linearization is much more accurate than previously believed for these systems. This is achieved via a combination of reformulating the Navier-Stokes nonlinearity (u·$\triangledown$u) to lattice-Boltzmann nonlinearity (u 2 ) and accurately linearizing the dynamical equations, which effectively trades nonlinearity for additional degrees of freedom that add negligible expense in the quantum solver. Based on this, we apply a quantum algorithm for simulating the Carleman-linearized lattice Boltzmann equation and provide evidence that its cost scales logarithmically with system size compared with polynomial scaling in the best known classical algorithms. In this paper, we suggest that a quantum advantage may exist for simulating fluid dynamics, paving the way for simulating nonlinear multiscale transport phenomena in a wide range of disciplines using quantum computing.

42 ENGINEERING↗
DOE OSTI2024

Early Exploration of a Flexible Framework for Efficient Quantum Linear Solvers in Power Systems

The rapid integration of renewable energy resources presents formidable challenges in managing power grids. While advanced computing and machine learning techniques offer some solutions for accelerating grid modeling and simulation, there remain complex problems that classical computers cannot effectively address. Quantum computing, a promising technology, has the potential to fundamentally transform how we manage power systems, especially in scenarios with a higher proportion of renewable energy sources. One critical aspect is solving linear systems of equations, crucial for power system applications like power flow analysis, for which the Harrow-Hassidim-Lloyd (HHL) algorithm is a well-known quantum solution. However, HHL quantum circuits often exhibit excessive depth, making them impractical for current Noisy-Intermediate-Scale-Quantum (NISQ) devices. In this paper, we introduce a versatile framework, powered by NWQSim, that bridges the gap between power system applications and quantum linear solvers available in Qiskit. This framework empowers researchers to efficiently explore power system applications using quantum linear solvers. Through innovative gate fusion strategies, reduced circuit depth, and GPU acceleration, our simulator significantly enhances resource efficiency. Power flow case studies have demonstrated up to a eight-fold speedup compared to Qiskit Aer, all while maintaining comparable levels of accuracy.

quantum computing, Harrow-Hassidim-Lloyd, high-per↗
DOE OSTI2018

Numerical parameter optimizations of the Ignition and Growth model for a HMX plastic bonded explosive

We present here a novel method for optimizing parameters of the Ignition and Growth (I&G) reactive flow model for high explosives. The I&G model predicts the shock initiation response of explosives subjected to dynamic loading. However, calibrating the model is a time-consuming process because it has several parameters, typically requires multiple data sets, and there are no direct correlations between parameters and data. In this study, we couple a scalable optimization algorithm to simulations of shock initiation experiments in the multi-physics code ALE3D. We develop four I&G model parameter sets for the HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane)-based explosive LX-07 [90 wt. % HMX, 10 wt. % Viton A] based on minimizing the difference between calculations and measurements at the embedded pressure gauges in 1D gun shock experiments. Our study shows that a cost function based on both shock time of arrival and pressure pulse shape demonstrates the best agreement with experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Cabana: A Performance Portable Library for Particle-Based Simulations

Particle-based simulations are ubiquitous throughout many fields of computational science and engineering, spanning the atomistic level with molecular dynamics (MD), to mesoscale particle-in-cell (PIC) simulations for solid mechanics, device-scale modeling with PIC methods for plasma physics, and massive N-body cosmology simulations of galaxy structures, with many other methods in between (Hockney & Eastwood, 1989). While these methods use particles to represent significantly different entities with completely different physical models, many low-level details are shared including performant algorithms for short- and/or long-range particle interactions, multi-node particle communication patterns, and other data management tasks such as particle sorting and neighbor list construction. Cabana is a performance portable library for particle-based simulations, developed as part of the Co-Design Center for Particle Applications (CoPA) within the Exascale Computing Project (ECP) (Alexander et al., 2020). The CoPA project and its full development scope, including ECP partner applications, algorithm development, and similar software libraries for quantum MD, is described in (Mniszewski et al., 2021). Cabana uses the Kokkos library for on-node parallelism (Edwards et al., 2014; Trott et al., 2022), enabling simulation on multi-core CPU and GPU architectures, and MPI for GPU-aware, multi-node communication. Cabana provides particle simulation capabilities on almost all current Kokkos backends, including serial execution, OpenMP (including OpenMP-Target for GPUs), CUDA (NVIDIA GPUs), HIP (AMD GPUs), and SYCL (Intel GPUs), providing a clear path for the coming generation of accelerator-based exascale hardware. Cabana builds on Kokkos by providing new particle data structures and particle algorithms resulting in a similar execution policy-based, node-level programming model that is intended to be used in addition to the core Kokkos library within an application. Cabana is designed as an application and physics agnostic, but particle-specific toolkit which can either be used to generate a new application, or to be used as needed in existing applications at various levels of invasiveness including through interfaces that wrap user memory in existing data structures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Classical optimization with imaginary-time block encoding on quantum computers: The MaxCut problem

Optimization problems in finance, physics, and computer science are typically very hard to tackle in classical computing; quantum computing could help speed up computations and provide efficient methods for tackling large problems. Typically, to treat a problem with a quantum computer, the optimal solution is cast as the ground state of a diagonal Hamiltonian. Here, we develop a method, called imaginary-time evolution block encoding (ITE-BE), based on a recent imaginary-time algorithm, which requires no variational parameter optimization, as all parameters can be derived analytically from the target Hamiltonian. We also demonstrate that our method can be successfully combined with other quantum algorithms such as the quantum approximate optimization algorithm (QAOA). For illustration, here we study the MaxCut problem. We find that the QAOA ansatz increases the postselection success of ITE-BE, and shallow QAOA circuits, when boosted with ITE-BE, achieve better performance than deeper QAOA circuits. For the special case of the transverse initial state, we adapt our block-encoding scheme to allow for a deterministic application of the first layer of the circuit.

Zhong, Dawei [University of Southern California, L↗
DOE OSTI2019

Molecular spins for quantum computation

Spins in solids or in molecules possess discrete energy levels, and the associated quantum states can be tuned and coherently manipulated by means of external electromagnetic fields. Spins therefore provide one of the simplest platforms to encode a quantum bit (qubit), the elementary unit of future quantum computers. Notably, performing any useful computation demands much more than realizing a robust qubit—one also needs a large number of qubits and a reliable manner with which to integrate them into a complex circuitry that can store and process information and implement quantum algorithms. This ‘scalability’ is arguably one of the challenges for which a chemistry-based bottom-up approach is best-suited. Molecules, being much more versatile than atoms, and yet microscopic, are the quantum objects with the highest capacity to form non-trivial ordered states at the nanoscale and to be replicated in large numbers using chemical tools.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Solving k –SAT problems with generalized quantum measurement

We generalize the projection–based quantum measurement–driven k –SAT algorithm of Benjamin, Zhao, and Fitzsimons to arbitrary strength quantum measurements, including the limit of continuous monitoring. In doing so, we clarify that this algorithm is a particular case of the measurement–driven quantum control strategy elsewhere referred to as “Zeno dragging”. We argue that the algorithm is most efficient with finite time and measurement resources in the continuum limit, where measurements have an infinitesimal strength and duration. Moreover, for solvable k -SAT problems, the dynamics generated by the algorithm converge deterministically towards target dynamics in the long–time (Zeno) limit, implying that the algorithm can successfully operate autonomously via Lindblad dissipation, without detection. We subsequently study both the conditional and unconditional dynamics of the algorithm implemented via generalized measurements, quantifying the advantages of detection for heralding errors. These strategies are investigated first in a computationally–trivial 2-qubit 2-SAT problem to build intuition, and then we consider the scaling of the algorithm on 3-SAT problems encoded with 4–10 qubits. We numerically investigate the scaling of 3-SAT with respect to algorithmic runtime and find that the optimized time to solution scales with qubit number n as λ n , where λ is slightly larger than $\sqrt{2}$ for unconditional dynamics and less than $\sqrt{2}$ for conditional dynamics. We assess the implications for using this analog measurement–driven approach to quantum computing in practice.

quantum information↗
DOE OSTI2024

Variational Quantum Algorithms for Semidefinite Programming

A semidefinite program (SDP) is a particular kind of convex optimization problem with applications in operations research, combinatorial optimization, quantum information science, and beyond. In this work, we propose variational quantum algorithms for approximately solving SDPs. For one class of SDPs, we provide a rigorous analysis of their convergence to approximate locally optimal solutions, under the assumption that they are weakly constrained (i.e., N$\gg$M, where N is the dimension of the input matrices and M is the number of constraints). We also provide algorithms for a more general class of SDPs that requires fewer assumptions. Finally, we numerically simulate our quantum algorithms for applications such as MaxCut, and the results of these simulations provide evidence that convergence still occurs in noisy settings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Robust implementation of generative modeling with parametrized quantum circuits

Although the performance of hybrid quantum-classical algorithms is highly dependent on the selection of the classical optimizer and the circuit ansätze, a robust and thorough assessment on-hardware of such features has been missing to date. From the optimizer perspective, the primary challenge lies in the solver’s stochastic nature, and their significant variance over the random initialization. Therefore, a robust comparison requires one to perform several training curves for each solver before one can reach conclusions about their typical performance. Since each of the training curves requires the execution of thousands of quantum circuits in the quantum computer, such a robust study remained a steep challenge for most hybrid platforms available today. In this work, we leverage on Rigetti’s Quantum Cloud Services (QCS™) to overcome this implementation barrier, and we study the on-hardware performance of the data-driven quantum circuit learning (DDQCL) for three different state-of-the-art classical solvers, and on two-different circuit ansätze associated to different entangling connectivity graphs for the same task. Additionally, we assess the gains in performance from varying circuit depths. To evaluate the typical performance associated with each of these settings in this benchmark study, we use at least five independent runs of DDQCL towards the generation of quantum generative models capable of capturing the patterns of the canonical Bars and Stripes dataset. In this experimental benchmarking, the gradient-free optimization algorithms show an outstanding performance compared to the gradient-based solver. In particular, one of them had better performance when handling the unavoidable noisy objective function to be minimized under experimental conditions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Quantum Computing for Neutrino-Nucleus Scattering

Neutrino-nucleus cross section uncertainties are expected to be a dominant systematic in future accelerator neutrino experiments. The cross sections are determined by the linear response of the nucleus to the weak interactions of the neutrino, and are dominated by energy and distance scales of the order of the separation between nucleons in the nucleus. These response functions are potentially an important early physics application of quantum computers. Here we present an analysis of the resources required and their expected scaling for scattering cross section calculations. The current estimates of Trotter steps needed to achieve an energy resolution of 10 MeV and the number of CNOT gates for analyzing Ar40 highlights the need for significant improvements in algorithms. We also examine simple small-scale neutrino-nucleus models on modern quantum hardware. In this paper, we use variational methods to obtain the ground state of a three nucleon system (the triton) and then implement the relevant time evolution. To tame the errors in present-day NISQ devices, we explore the use of different error-mitigation techniques to increase the fidelity of the calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗