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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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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Linear-scaling quadruple excitations in local pair natural orbital coupled-cluster theory

Here, we present a fast, asymptotically linear-scaling implementation of the perturbative quadruples energy correction in coupled-cluster theory using local natural orbitals. Our work follows the domain-based local pair natural orbital (DLPNO) approach previously applied to lower levels of excitations in coupled-cluster theory. Our DLPNO-CCSDT(Q) algorithm uses converged doubles and triples amplitudes from a preceding DLPNO-CCSDT computation to compute the quadruples amplitude and energy in the quadruples natural orbital (QNO) basis. We demonstrate the compactness of the QNO space, showing that more than 95% of the (Q) correction can be recovered using relatively loose natural orbital cutoffs, compared to the tighter cutoffs used in pair and triples natural orbitals at lower levels of coupled-cluster theory. We also highlight the accuracy of our algorithm in the computation of relative energies, which yields deviations of sub-kJ mol −1 in relative energy compared to the canonical CCSDT(Q). Timings are conducted on a series of growing linear alkanes (up to 10 carbons and 608 basis functions) and water clusters (up to 49 water molecules and 2842 basis functions) to establish the asymptotic linear-scaling of our DLPNO-(Q) algorithm.

Auxiliary functions↗
DOE OSTI2021

Multifunctional Superconducting Nanowire Quantum Sensors

Superconducting nanowire single-photon detectors (SNSPDs) offer high-quantum-efficiency and low-dark-count-rate single-photon detection. In a growing number of cases, large magnetic fields are being incorporated into quantum microscopes, nanophotonic devices, and sensors for nuclear and high-energy physics that rely on SNSPDs, but superconducting devices generally perform poorly in large magnetic fields. Here, we demonstrate robust performance of amorphous SNSPDs in magnetic fields of up to ±6 T with a negligible dark-count rate and unchanged quantum efficiency at typical bias currents. Critically, we also show that the SNSPD can be used as a magnetometer with a sensitivity of better than 100μT/√Hz and as a thermometer with a sensitivity of 20μK/√Hz at 1 K. Thus, a single-photon detector integrated into a quantum device can be used as a multifunctional quantum sensor capable of describing the temperature and magnetic field on chip simply by varying the bias current to change the operating modality from single-photon detection to thermometry or magnetometry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Theoretical phase diagram of two-component composite fermions in double-layer graphene

Theory predicts that double layer systems realize “two-component composite fermions,” which are formed when electrons capture both intra- and inter-layer vortices, to produce a wide variety of new strongly correlated liquid and crystal states as a function of the layer separation. Recent experiments in double layer graphene have revealed a large number of layer-correlated fractional quantum Hall states in the lowest Landau level, many of which have not been studied quantitatively in previous theoretical works. We consider the competition between various liquid and crystal states at several of these filling factors (specifically, the states at total filling factors ν = 3/7, 4/9, 6/11, 4/7, 3/5, 2/3, and 4/5) to determine the theoretical phase diagram as a function of the layer separation. We compare our results with experiments and identify various observed states. In particular, we show that at small layer separations the states at total fillings ν = 3/7 and ν = 3/5 are partially pseudospin polarized, where pseudospin refers to the layer index. For certain fractions, such as ν = 3/7, interlayer correlations are predicted to survive to surprisingly large interlayer separations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

First constraints on a pixelated universe in light of DESI observations

Pixelated dark energy is a string theory scenario with a quantum mechanically stable cosmological constant. The number of pixels that make up the universe slowly increases, manifesting as a time-dependent source of dark energy. DESI has recently reported evidence for dynamical dark energy that fits within this framework. In light of this, we perform the first cosmological analysis of the pixelated model. We find that the simplest model where the pixel growth rate is constant is able to accommodate the data, providing a marginally better fit than Λ⁢ CDM; and we show that models where the pixel growth rate is increasing and of order the Hubble constant today could provide better fits. Our analysis helps to clarify the features of UV constructions of dark energy necessary to accommodate the data.

dark energy↗
DOE OSTI2024

Interpolating the ‘t Hooft model between Instant and Light-Front dynamics in the Coulomb Gauge

The 1+1D model of quantum chromodynamics (QCD) in the infinite number of colors, or 't Hooft model, can be interpolated between the instant form dynamics (IFD) and the light-front dynamics (LFD) using an interpolation parameter 0 (IFD) ≤ δ ≤ π/4 (LFD). This was realized in the interpolating axial gauge which links the axial gauge (A 1 = 0) in IFD and the light-front gauge (A + = 0) [1]. In this presentation, we discuss the corresponding realization in the interpolating Coulomb gauge which links the temporal gauge (A 0 = 0) in IFD and the light-front gauge (A + = 0) and its benefit of resolving the issue associated with the absence of the conjugate field to the gauge field A 0 in the axial gauge. In both gauges, all degrees of freedom are physical making these gauge choices ideal for finding the bound-state equations and for renormalizability. Although the gauge independence of the physical observables such as the meson mass spectra following Regge trajectories may be guaranteed due to the gauge symmetry of QCD, the realization and interpretation of the identical physical results may depend on the gauge choices. Here, we discuss such difference in the realization of the confinement phenomena ala linear potential in the two different gauges, Coulomb vs. Axial, and highlight the gauge independent physical results expected. We also comment on the utility of the interpolation which leads to an alternative quasi-PDF that can be implemented in the lattice QCD without suffering from the large momentum boost.

Duggin, Hunter↗
NASA NTRS1994

On the theory of quantum measurement

Many so called paradoxes of quantum mechanics are clarified when the measurement equipment is treated as a quantized system. Every measurement involves nonlinear processes. Self consistent formulations of nonlinear quantum optics are relatively simple. Hence optical measurements, such as the quantum nondemolition (QND) measurement of photon number, are particularly well suited for such a treatment. It shows that the so called 'collapse of the wave function' is not needed for the interpretation of the measurement process. Coherence of the density matrix of the signal is progressively reduced with increasing accuracy of the photon number determination. If the QND measurement is incorporated into the double slit experiment, the contrast ratio of the fringes is found to decrease with increasing information on the photon number in one of the two paths.

Haus, Hermann A.↗
NASA NTRS2004

Deriving Laws from Ordering Relations

The effect of Richard T. Cox's contribution to probability theory was to generalize Boolean implication among logical statements to degrees of implication, which are manipulated using rules derived from consistency with Boolean algebra. These rules are known as the sum rule, the product rule and Bayes Theorem, and the measure resulting from this generalization is probability. In this paper, I will describe how Cox s technique can be further generalized to include other algebras and hence other problems in science and mathematics. The result is a methodology that can be used to generalize an algebra to a calculus by relying on consistency with order theory to derive the laws of the calculus. My goals are to clear up the mysteries as to why the same basic structure found in probability theory appears in other contexts, to better understand the foundations of probability theory, and to extend these ideas to other areas by developing new mathematics and new physics. The relevance of this methodology will be demonstrated using examples from probability theory, number theory, geometry, information theory, and quantum mechanics.

Knuth, Kevin H.↗
DOE OSTI2024

Photon number resolving detection with a single-photon detector and adaptive storage loop

Abstract Photon number resolving (PNR) measurements are beneficial or even necessary for many applications in quantum optics. Unfortunately, PNR detectors are usually large, slow, expensive, and difficult to operate. However, if the input signal is multiplexed, photon ‘click’ detectors, that lack an intrinsic PNR capability, can still be used to realize photon number resolution. Here, we investigate the operation of a single click detector, together with a storage line with tunable outcoupling. Using adaptive feedback to adjust the storage outcoupling rate, the dynamic range of the detector can in certain situations be extended by up to an order of magnitude relative to a purely passive setup. An adaptive approach can thus allow for photon number variance below the quantum shot noise limit under a wider range of conditions than using a passive multiplexing approach. This can enable applications in quantum enhanced metrology and quantum computing.

Sullivan, Nicholas M. (ORCID:0000000248447296)↗
DOE OSTI2021

Cold ion beam in a storage ring as a platform for large-scale quantum computers and simulators: Challenges and directions for research and development

The purpose of this paper is to evaluate the possibility of constructing a large-scale storage-ring-type ion-trap system capable of storing, cooling, and controlling a large number of ions as a platform for scalable quantum computing (QC) and quantum simulations. In such a trap, the ions form a crystalline beam moving along a circular path with a constant velocity determined by the frequency and intensity of the cooling lasers. In this paper, we consider a large leap forward in terms of the number of ions that serve as qubits in QC, from fewer than 100 available in state of the art linear ion-trap devices today to an order of 10 5 crystallized ions in the storage-ring setup. This new trap design unifies two different concepts: the storage rings of charged particles and the linear ion traps used for QC and mass spectrometry. In this paper, we use the language of particle accelerators to discuss the ion state and dynamics. We outline the differences between the above concepts, analyze challenges of the large ring with a revolving chain of ions, and propose goals for the research and development required to enable future quantum computers with 1000 times more qubits than available today. The challenge of creating such a large-scale quantum system while maintaining the necessary coherence of the qubits and the high fidelity of quantum logic operations is significant. Performing analog quantum simulations may be an achievable initial goal for such a device. Quantum calculations and simulations of complex quantum systems will move forward both the fundamental science and the applied research. Nuclear and particle physics, many-body quantum systems, lattice gauge theories, and nuclear structure calculations are just a few examples in which a large-scale quantum simulation system will become a very powerful tool to move forward our understanding of nature.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Pathfinding quantum simulations of neutrinoless double- β decay

We present results from co-designed quantum simulations of the neutrinoless double- β decay of a simple nucleus in 1+1D quantum chromodynamics using IonQ’s Forte-generation trapped-ion quantum computers. Electrons, neutrinos, and up and down quarks are distributed across two lattice sites and mapped to 32 qubits, with an additional 4 qubits used for flag-based error mitigation. A four-fermion interaction is used to implement weak interactions, and lepton-number violation is induced by a neutrino Majorana mass. Quantum circuits that prepare the initial nucleus and time evolve with the Hamiltonian containing the strong and weak interactions are executed on IonQ Forte Enterprise. Enabled by tuned model parameters, lepton-number violation is observed in real time, providing a clear signal of neutrinoless double- β decay. This was made possible by co-designing the simulation to maximally utilize the all-to-all connectivity and native gate-set available on IonQ’s quantum computers. Quantum circuit compilation techniques and co-designed error-mitigation methods, informed from executing benchmarking circuits with up to 2,356 two-qubit gates, enabled observables to be extracted with high precision. We discuss the potential of future quantum simulations to provide yocto-second resolution of the reaction pathways in these, and other, nuclear processes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Complexity-theoretic foundations of BosonSampling with a linear number of modes

BosonSampling is the leading candidate for demonstrating quantum computational advantage in photonic systems. While we have recently seen many impressive experimental demonstrations, there is still a formidable distance between the complexity-theoretic hardness arguments and current experiments. One of the largest gaps involves the ratio of {particles} to modes -- all current hardness evidence assumes a dilute regime in which the number of linear optical modes scales at least quadratically in the number of particles. By contrast, current experiments operate in a saturated regime with a linear number of modes. In this paper we bridge this gap, bringing the hardness evidence for experiments in the saturated regime to the same level as had been previously established for the dilute regime. This involves proving a new worst-to-average-case reduction for computing the Permanent which is robust to both large numbers of row repetitions and also to distributions over matrices with correlated entries. We also apply similar arguments to give evidence for hardness of Gaussian BosonSampling in the saturated regime.

Computational Complexity (cs.CC)↗
DOE OSTI2025

Chemical applications of variational quantum eigenvalue-based quantum algorithms: Perspective and survey

Exploring many-body chemical systems on classical computers often involves solving the Schrödinger equation. However, this approach is frequently limited by the exponential increase in the dimensionality of the Hamiltonian as the number of degrees of freedom increases. In contrast, quantum computing, specifically through the variational quantum eigensolver (VQE) framework, shows promise in overcoming this exponential cost. VQE can utilize the collective properties of quantum states to model the wavefunction in polynomial time. Despite the current limitations of quantum hardware, significant advances have been made in the development of VQE-based algorithms. Here, in this review, we provide an overview of emerging protocols, focusing on their applications in simulating the ground state, excited state, and vibrational properties of chemical systems. By examining notable algorithmic advancements and applications, this review aims to shed light on the challenges and potential of VQE-based algorithms in addressing relevant chemical problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Lieb-Mattis States for Robust Entangled Differential Phase Sensing

We explore a two-node, entanglement-enhanced sensor network for differential phase sensing that exploits decoherence-free subspaces to suppress common-mode noise, a primary limitation of many state-of-the-art quantum sensors. We identify a class of entangled states that, while not strictly optimal, achieve the same asymptotic sensitivity scaling as optimal states and can be prepared efficiently from initially unentangled atomic ensembles. Importantly, the preparation time decreases with increasing system size, which makes the states compatible with realistic noise processes in present-day quantum sensors that operate with large particle numbers but lack full error correction. We illustrate these ideas using two cavity-mediated preparation protocols: (i) coherent, unitary entanglement generation analogous to bosonic two-mode squeezing, yielding Heisenberg scaling, and (ii) dissipative preparation through collective emission into a shared cavity mode, providing a square-root improvement beyond the standard quantum limit. Numerical simulations show that both approaches remain effective at experimentally realistic cavity cooperativities, establishing a practical path toward scalable, quantum-enhanced differential phase sensing.

Kaubruegger, Raphael [National Institute of Standa↗
DOE OSTI2022

Single classical field description of interacting scalar fields

In this report we test the degree to which interacting Bosonic systems can be approximated by a classical field as total occupation number is increased. This is done with our publicly available code repository, QIBS, a new massively parallel solver for these systems. We use a number of toy models well studied in the literature and track when the classical field description admits quantum corrections, called the quantum breaktime. This allows us to test claims in the literature regarding the rate of convergence of these systems to the classical evolution. We test a number of initial conditions, including coherent states, number eigenstates, and field number states. We find that of these initial conditions, only number eigenstates do not converge to the classical evolution as occupation number is increased. We find that systems most similar to scalar field dark matter exhibit a logarithmic enhancement in the quantum breaktime with total occupation number. Systems with contact interactions or with field number state initial conditions, and linear dispersions, exhibit a power law enhancement. Finally, we find that the breaktime scaling depends on both model interactions and initial conditions.

79 ASTRONOMY AND ASTROPHYSICS↗
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 OSTI2020

A multilayer multi-configurational approach to efficiently simulate large-scale circuit-based quantum computers on classical machines

Here, a multilayer multi-configurational theory framework is adapted to simulate circuit-based quantum computers. Quantum addition of superpositions of an exponential number of summands is performed in polynomial time with high accuracy. We demonstrate numerically accurate calculations including up to one million qubits for entangling benchmarks. Simulation cost can be assessed by entropy-based entanglement measures. For the considered systems, we show that the entanglement only grows weakly with the system size. The present simulations demonstrate how quantum algorithms in low-entropy regimes can be used efficiently on classically simulated quantum computers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Resource-Optimized Fermionic Local-Hamiltonian Simulation on a Quantum Computer for Quantum Chemistry

The ability to simulate a fermionic system on a quantum computer is expected to revolutionize chemical engineering, materials design, nuclear physics, to name a few. Thus, optimizing the simulation circuits is of significance in harnessing the power of quantum computers. Here, we address this problem in two aspects. In the fault-tolerant regime, we optimize the R z and T gate counts along with the ancilla qubit counts required, assuming the use of a product-formula algorithm for implementation. We obtain a savings ratio of two in the gate counts and a savings ratio of eleven in the number of ancilla qubits required over the state of the art. In the pre-fault tolerant regime, we optimize the two-qubit gate counts, assuming the use of the variational quantum eigensolver (VQE) approach. Specific to the latter, we present a framework that enables bootstrapping the VQE progression towards the convergence of the ground-state energy of the fermionic system. This framework, based on perturbation theory, is capable of improving the energy estimate at each cycle of the VQE progression, by about a factor of three closer to the known ground-state energy compared to the standard VQE approach in the test-bed, classically-accessible system of the water molecule. The improved energy estimate in turn results in a commensurate level of savings of quantum resources, such as the number of qubits and quantum gates, required to be within a pre-specified tolerance from the known ground-state energy. We also explore a suite of generalized transformations of fermion to qubit operators and show that resource-requirement savings of up to more than 20 % , in small instances, is possible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Quantum-metric-induced quantum Hall conductance inversion and reentrant transition in fractional Chern insulators

The quantum metric of single-particle wave functions in topological flat bands plays a crucial role in determining the stability of fractional Chern insulating (FCI) states. Here, we unravel that the quantum metric causes the many-body Chern number of the FCI states to deviate sharply from the expected value associated with partial filling of the single-particle topological flat band. Furthermore, the variation of the quantum metric in momentum space induces band dispersion through interactions, affecting the stability of the FCI states. This causes a reentrant transition into the Fermi liquid from the FCI phase as the interaction strength increases. Published by the American Physical Society 2024

Wu, Ang-Kun (ORCID:0000000270181674)↗