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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 OSTI2022

Quantum Orbital Minimization Method for Excited States Calculation on a Quantum Computer

Herein we propose a quantum-classical hybrid variational algorithm, the quantum orbital minimization method (qOMM), for obtaining the ground state and low-lying excited states of a Hermitian operator. Given parametrized ansatz circuits representing eigenstates, qOMM implements quantum circuits to represent the objective function in the orbital minimization method and adopts a classical optimizer to minimize the objective function with respect to the parameters in ansatz circuits. The objective function has an orthogonality constraint implicitly embedded, which allows qOMM to apply a different ansatz circuit to each input reference state. We carry out numerical simulations that seek to find excited states of H 2 , LiH, and a toy model consisting of four hydrogen atoms arranged in a square lattice in the STO-3G basis with UCCSD ansatz circuits. Comparing the numerical results with existing excited states methods, qOMM is less prone to getting stuck in local minima and can achieve convergence with more shallow ansatz circuits.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Quantum computing without quantum computers: Database search and data processing using classical wave superposition

Quantum computers are proven to be more efficient at solving a specific class of problems compared to traditional digital computers. Superposition of states and quantum entanglement are the two key ingredients that make quantum computing so powerful. However, not all quantum algorithms require quantum entanglement (e.g., search through an unsorted database). Is it possible to utilize classical wave superposition to speed up database searching as much as by using quantum computers? There were several attempts to mimic quantum computers using classical waves. It was concluded that the use of classical wave superposition comes with the cost of an exponential increase in resources. In this work, we consider the feasibility of building classical wave-based devices able to provide fundamental speedup over digital counterparts without the exponential overhead. We present experimental data on database searching through a magnetic database using spin wave superposition. The results demonstrate the same speedup as expected for quantum computers. Also, we present examples of numerical modeling demonstrating classical wave interference for period finding. This approach may not compete with quantum computers with efficiency but outperform classical digital computers. We argue that classical wave-based devices can perform some of the quantum algorithms with the same efficiency as quantum computers as long as quantum entanglement is not required.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25-100 Logical Qubits

The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource requirements for simulating quantum systems, quantum chemistry has long been recognized as a natural candidate for quantum computation. This perspective focuses on identifying scientifically meaningful use cases where early fault-tolerant quantum computers, which are considered to be equipped with approximately 25-100 logical qubits, could deliver tangible impact. While recent advances in classical computing have pushed the boundaries of tractable simulations to unprecedented scales, this logical-qubit regime represents the first window where quantum devices can pursue qualitatively distinct strategies, such as polynomial-scaling phase estimation, direct simulation of quantum dynamics, and active-space embedding, that remain challenging for classical solvers, such as multireference charge-transfer and conical-intersection states central to photochemistry and materials design. We highlight near-term opportunities in algorithm and software design, discuss representative chemical problems suited for quantum acceleration, and propose strategic roadmaps and collaborative pathways for advancing practical quantum utility in quantum chemistry.

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

Assessing the stability of noisy quantum computation

Quantum computation has made considerable progress in the last decade with multiple emerging technologies providing proof-of-principle experimental demonstrations of such calculations. However, these experimental demonstrations of quantum computation face technical challenges due to the noise and errors that arise from imperfect implementation of the technology. Here, we frame the concepts of computational accuracy, result reproducibility, device reliability and program stability in the context of quantum computation. We provide intuitive definitions for these concepts in the context of quantum computation that lead to operationally meaningful bounds on program output. Our assessment highlights the continuing need for statistical analyses of quantum computing program to increase our confidence in the burgeoning field of quantum information science.

Dasgupta, Samudra↗
DOE OSTI2024

Reduced-order modeling on a near-term quantum computer

Quantum computing is an advancing area of research in which computer hardware and algorithms are developed to take advantage of quantum mechanical phenomena. In recent studies, quantum algorithms have shown promise in solving linear systems of equations as well as systems of linear ordinary differential equations (ODEs) and partial differential equations (PDEs). Reducedorder modeling (ROM) algorithms for studying fluid dynamics have shown success in identifying linear operators that can describe flowfields, where dynamic mode decomposition (DMD) is a particularly useful method in which a linear operator is identified from data. In this work, DMD is reformulated as an optimization problem to propagate the state of the linearized dynamical system on a quantum computer. This reformulation was chosen as a means of facilitating implementation on a near-term quantum computer. Quadratic unconstrained binary optimization (QUBO), a technique for optimizing quadratic polynomials in binary variables, allows for quantum annealing algorithms to be applied. A quantum circuit model (quantum approximation optimization algorithm, QAOA) is utilized to obtain predictions of the state trajectories. Results are shown for the quantum-ROM predictions for flow over a 2D cylinder at Re = 220 and flow over a NACA0009 airfoil at Re = 500 and α = 15°. The quantum-ROM predictions are found to depend on the number of bits utilized for a fixed point representation and the truncation level of the DMD model. Comparisons with DMD predictions from a classical computer algorithm are made, as well as an analysis of the computational complexity and prospects for future, more fault-tolerant quantum computers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Optimal Realization of Yang–Baxter Gate on Quantum Computers

Quantum computers provide a promising method to study the dynamics of many-body systems beyond classical simulation. On the other hand, the analytical methods developed and results obtained from the integrable systems provide deep insights on the many-body system. Quantum simulation of the integrable system not only provides a valid benchmark for quantum computers but is also the first step in studying integrable-breaking systems. The building block for the simulation of an integrable system is the Yang–Baxter gate. It is vital to know how to optimally realize the Yang–Baxter gates on quantum computers. Based on the geometric picture of the Yang–Baxter gates, the optimal realizations of two types of Yang–Baxter gates with a minimal number of controlled NOT (CNOT) or gates are presented. It is also shown how to systematically realize the Yang–Baxter gates via the pulse control. The different realizations on IBM quantum computers are tested and compared. It is found that the pulse realizations of the Yang–Baxter gates always have a higher gate fidelity compared to the optimal CNOT or realizations. On the basis of the above optimal realizations, the simulation of the Yang–Baxter equation on quantum computers is demonstrated. Finally, these results provide a guideline and standard for further experimental studies based on the Yang–Baxter gate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Capturing the Page curve and entanglement dynamics of black holes in quantum computers

Quantum computers are emerging technologies expected to become important tools for exploring various aspects of fundamental physics in the future. Therefore, we pose the question of whether quantum computers can help us to study the Page curve and the black hole information dynamics, which has been a key focus in fundamental physics. In this regard, we rigorously examine the qubit transport model, a toy qubit model of black hole evaporation on IBM’s superconducting quantum computers, to shed light on this question. Specifically, we implement the quantum simulation of the scrambling dynamics in black holes using an efficient random unitary circuit. Furthermore, we employ the swap-based many-body interference protocol and the randomized measurement protocol to measure the entanglement entropy of Hawking radiation qubits in this model. Finally, by incorporating quantum error mitigation techniques into our challenging implementation of entanglement entropy measurement protocols on the IBM quantum hardware, we accurately determine the Rényi entropy in the qubit transport model, thus showcasing the utility of quantum computers for future investigations of complex quantum systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Simulating fermions with a digital quantum computer

Quantum computers are expected to become a powerful tool for studying physical quantum systems. Consequently, a number of quantum algorithms to determine the physical properties of such systems have been developed. Although qubit-based quantum computers are naturally suited to the study of spin-1/2 systems, systems containing other degrees of freedom must first be encoded into qubits. Transformations to and from fermionic degrees of freedom have long been an important tool in physics and chemistry, which is now finding another application in the simulation of fermionic systems on quantum computers based on qubits. In this work, we discuss methods for encoding fermionic degrees of freedom into qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Quantum embedding theories to simulate condensed systems on quantum computers.

Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties that are more complex than tractable at present on classical architectures. Here, we discuss computational frameworks to carry out electronic structure calculations of solids on noisy intermediate-scale quantum computers using embedding theories, and we give examples for a specific class of materials, that is, solid materials hosting spin defects. These are promising systems to build future quantum technologies, such as quantum computers, quantum sensors and quantum communication devices. Although quantum simulations on quantum architectures are in their infancy, promising results for realistic systems appear to be within reach.

Vorwerk, Christian↗
DOE OSTI2021

Simulating quantum materials with digital quantum computers

Quantum materials exhibit a wide array of exotic phenomena and practically useful properties. A better understanding of these materials can provide deeper insights into fundamental physics in the quantum realm as well as advance technology for entertainment, healthcare, and sustainability. The emergence of digital quantum computers (DQCs), which can efficiently perform quantum simulations that are otherwise intractable on classical computers, provides a promising path forward for testing and analyzing the remarkable, and often counter-intuitive, behavior of quantum materials. Equipped with these new tools, scientists from diverse domains are racing towards achieving physical quantum advantage (i.e., using a quantum computer to learn new physics with a computation that cannot feasibly be run on any classical computer). The aim of this review, therefore, is to provide a summary of progress made towards this goal that is accessible to scientists across the physical sciences. We will first review the available technology and algorithms, and detail the myriad ways to represent materials on quantum computers. Next, we will showcase the simulations that have been successfully performed on currently available DQCs, emphasizing the variety of properties, both static and dynamic, that can be studied with this nascent technology. Finally, we work through two examples of how to map a materials problem onto a DQC, with full code included in the Supplementary Material. It is our hope that this review can serve as an organized overview of progress in the field for domain experts and an accessible introduction to scientists in related fields interested in beginning to perform their own simulations of quantum materials on DQCs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Opportunities in full-stack design of low-overhead fault-tolerant quantum computation

Quantum error correction provides a route to realizing large-scale quantum computation but incurs substantial resource overheads. Here, in this work, we highlight recent advances that reduce these overheads by co-designing different levels of the computational stack, including algorithms, quantum-error-correction strategies and hardware architecture. We then discuss opportunities for further optimization such as leveraging flexible qubit connectivity and quantum low-density parity check codes. These strategies can bring useful quantum computation closer to reality as experiments advance in the coming years.

quantum information↗
DOE OSTI2024

Scattering wave packets of hadrons in gauge theories: Preparation on a quantum computer

Quantum simulation holds promise of enabling a complete description of high-energy scattering processes rooted in gauge theories of the Standard Model. A first step in such simulations is preparation of interacting hadronic wave packets. To create the wave packets, one typically resorts to adiabatic evolution to bridge between wave packets in the free theory and those in the interacting theory, rendering the simulation resource intensive. In this work, we construct a wave-packet creation operator directly in the interacting theory to circumvent adiabatic evolution, taking advantage of resource-efficient schemes for ground-state preparation, such as variational quantum eigensolvers. By means of an ansatz for bound mesonic excitations in confining gauge theories, which is subsequently optimized using classical or quantum methods, we show that interacting mesonic wave packets can be created efficiently and accurately using digital quantum algorithms that we develop. Specifically, we obtain high-fidelity mesonic wave packets in the Z 2 and U(1) lattice gauge theories coupled to fermionic matter in 1+1 dimensions. Our method is applicable to both perturbative and non-perturbative regimes of couplings. The wave-packet creation circuit for the case of the Z 2 lattice gauge theory is built and implemented on the Quantinuum H1-1 trapped-ion quantum computer using 13 qubits and up to 308 entangling gates. The fidelities agree well with classical benchmark calculations after employing a simple symmetry-based noise-mitigation technique. This work serves as a step toward quantum computing scattering processes in quantum chromodynamics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Range‐separated density functional theory using multiresolution analysis and quantum computing

Quantum computers are expected to outperform classical computers for specific problems in quantum chemistry. Such calculations remain expensive, but costs can be lowered through the partition of the molecular system. In the present study, partition was achieved with range-separated density functional theory (RS-DFT). The use of RS-DFT reduces both the basis set size and the active space size dependence of the ground state energy in comparison with the use of wave function theory (WFT) alone. The utilization of pair natural orbitals (PNOs) in place of canonical molecular orbitals (MOs) results in more compact qubit Hamiltonians. To test this strategy, a basis-set independent framework, known as multiresolution analysis (MRA), was employed to generate PNOs. Tests were conducted with the variational quantum eigensolver for a number of molecules. The results show that the proposed approach reduces the number of qubits needed to reach a target energy accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Measuring the capabilities of quantum computers

Quantum computers can now run interesting programs, but each processor’s capability—the set of programs that it can run successfully—is limited by hardware errors. These errors can be complicated, making it difficult to accurately predict a processor’s capability. Benchmarks can be used to measure capability directly, but current benchmarks have limited flexibility and scale poorly to many-qubit processors. We show how to construct scalable, efficiently verifiable benchmarks based on any program by using a technique that we call circuit mirroring. With it, we construct two flexible, scalable volumetric benchmarks based on randomized and periodically ordered programs. We use these benchmarks to map out the capabilities of twelve publicly available processors, and to measure the impact of program structure on each one. We find that standard error metrics are poor predictors of whether a program will run successfully on today’s hardware, and that current processors vary widely in their sensitivity to program structure.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Application of Quantum Machine Learning to High Energy Physics Analysis at LHC Using Quantum Computer Simulators and Quantum Computer Hardware

Machine learning enjoys widespread success in High Energy Physics (HEP) analyses at LHC. However the ambitious HL-LHC program will require much more computing resources in the next two decades. Quantum computing may offer speed-up for HEP physics analyses at HL-LHC, and can be a new computational paradigm for big data analyses in High Energy Physics.We have successfully employed three methods (1) Variational Quantum Classifier (VQC) method, (2) Quantum Support Vector Machine Kernel (QSVM-kernel) method and (3) Quantum Neural Network (QNN) method for two LHC flagship analyses: ttH (Higgs production in association with two top quarks) and H->mumu (Higgs decay to two muons, the second generation fermions). We shall address the progressive improvements in performance from method (1) to method (3).We will present our experiences and results of a study on LHC High Energy Physics data analyses with IBM Quantum Simulator and Quantum Hardware (using IBM Qiskit framework), Google Quantum Simulator (using Google Cirq framework), and Amazon Quantum Simulator (using Amazon Braket cloud service). The work is in the context of a Qubit platform (a gate-model quantum computer). Taking into account the present limitation of hardware access, different quantum machine learning methods are studied on simulators and the results are compared with classical machine learning methods (BDT, classical Support Vector Machine and classical Neural Network). Furthermore, we do apply quantum machine learning on IBM quantum hardware to compare performance between quantum simulator and quantum hardware. The work is performed by an international and interdisciplinary collaboration with the Department of Physics and Department of Computer Sciences of University of Wisconsin, CERN Quantum Technology Initiative, IBM Research Zurich, IBM T.J. Watson Research Center, Fermilab Quantum Institute, BNL Computational Science Initiative, State University of New York at Stony Brook, and Quantum Computing and AI Research of Amazon Web Services. This work pioneers a close collaboration of academic institutions with industrial corporations in the High Energy Physics analyses effort. Though the size of event samples in future HL-LHC physics and the limited number of qubits pose some challenges to the Quantum Machine learning studies for High Energy Physics, more advanced quantum computers with larger number of qubits, reduced noise and improved running time (as envisioned by IBM and Google) may outperform classical machine learning in both classification power and in speed.Although the era of efficient quantum computing may still be years away, we have made promising progress and obtained preliminary results in applying quantum machine learning to High Energy Physics. A PROOF OF PRINCIPLE.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Bosonic field digitization for quantum computers

Quantum simulation of quantum field theory is a flagship application of quantum computers that promises to deliver capabilities beyond classical computing. The realization of quantum advantage will require methods that can accurately predict error scaling as a function of the resolution and parameters of the model and that can be implemented efficiently on quantum hardware. In this paper, we address the representation of lattice bosonic fields in a discretized field amplitude basis, develop methods to predict error scaling, and present efficient qubit implementation strategies. A low-energy subspace of the bosonic Hilbert space, defined by a boson occupation number cutoff, can be represented with exponentially good accuracy by a low-energy subspace of a finite-size Hilbert space. The finite representation construction and the associated errors are directly related to the accuracy of the Nyquist-Shannon sampling and the finite Fourier transforms of the boson number states in the field and the conjugate-field bases. We analyze the relation between the boson mass, the discretization parameters used for wave function sampling, and the finite representation size. Numerical simulations of small size Φ 4 problems demonstrate that the boson mass optimizing the sampling of the ground state wave function is a good approximation to the optimal boson mass yielding the minimum low-energy subspace size. However, we find that accurate sampling of general wave functions does not necessarily result in accurate representation. Finally, we develop methods for validating and adjusting the discretization parameters to achieve more accurate simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

A fault-tolerant neutral-atom architecture for universal quantum computation

Quantum error correction (QEC) is essential for the realization of large-scale quantum computers. However, owing to the complexity of operating on the encoded ‘logical’ qubits, understanding the physical principles for building fault-tolerant quantum devices and combining them into efficient architectures is an outstanding scientific challenge. Here we use reconfigurable arrays of up to 448 neutral atoms to implement the key elements of a universal, fault-tolerant quantum processing architecture and experimentally explore their underlying working mechanisms. We first use surface codes to study how repeated QEC suppresses errors, demonstrating 2.14(13)x below-threshold performance in a four-round characterization circuit by leveraging atom loss detection and machine learning decoding. We then investigate logical entanglement using transversal gates and lattice surgery and extend it to universal logic through transversal teleportation with three-dimensional [[15,1,3]] codes, enabling arbitrary-angle synthesis with polylogarithmic overhead. Finally, we develop mid-circuit qubit reuse16, increasing experimental cycle rates by two orders of magnitude and enabling deep-circuit protocols with dozens of logical qubits and hundreds of logical teleportations with [[7,1,3]] and high-rate [[16,6,4]] codes while maintaining constant internal entropy. Our experiments show key principles for efficient architecture design, involving the interplay between quantum logic and entropy removal, judiciously using physical entanglement in logic gates and magic state generation, and leveraging teleportations for universality and physical qubit reset. These results establish foundations for scalable, universal error-corrected processing and its practical implementation in neutral atom systems.

atomic and molecular physics↗