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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

An end-to-end workflow for executing a classically bootstrapped variational quantum algorithm on an academic quantum computer

Academic quantum computing platforms often face unique challenges in executing quantum workloads due to fragmented software environments and limited engineering support. Unlike commercial ecosystems, academic devices typically evolve without full-stack integration in mind, making it difficult to run complex applications—such as variational quantum algorithms (VQA)—reliably and efficiently. Issues such as incompatible software layers and lack of automated job management significantly increase the overhead of theory-experiment collaboration. To address these challenges, we develop a modular, end-to-end workflow that decouples application-layer code from low-level hardware control, automates circuit submission and result collection, and supports fine-grained circuit-level job scheduling and recovery. The architecture employs a dual-end application programming interface (API) design, enabling robust operation across unstable or resource-constrained hardware backends. For practical use, the framework is lightweight and user-friendly, allowing rapid prototyping of full-stack workflows using basic Python tools. We validate this workflow on a high-fidelity trapped-ion quantum computer by demonstrating a variational quantum eigensolver (VQE) experiment with a classically bootstrapped ansatz initialization technique. The system successfully executed over 60,000 circuits across multiple molecular test cases with minimal human intervention, highlighting the framework’s effectiveness in enabling reproducible, resilient quantum experimentation in academic settings.

Clifford↗
DOE OSTI2026

Data for The impact of aerosol mixing state on immersion freezing: Insights from classical nucleation theory and particle-resolved simulations

This dataset contains the values directly shown in the figures of the article "The impact of aerosol mixing state on immersion freezing: Insights from classical nucleation theory and particle-resolved simulations". This article is in preparation for submission to the journal Atmospheric Chemistry and Physics. The dataset consists of 12 NetCDF files processed from the raw output of the PartMC model. It does not include the theoretical values of frozen fraction, which can be computed using the equations provided in the paper. *New in V2: adding data for a newly included figure (INP_spectrum.nc), removing files that are no longer used in the revised manuscript figures (e.g., UNC_A_ratio=0.9_Dp=0.1.nc, UNC_A_ratio=0.9_Dp=10.0.nc, UNC_A_ratio=0.1_Dp=0.1.nc, and UNC_A_ratio=0.1_Dp=10.0.nc), and updating README.pdf accordingly.

Aerosol mixing state↗
DOE OSTI2024

On the connection between least squares, regularization, and classical shadows

Classical shadows (CS) offer a resource-efficient means to estimate quantum observables, circumventing the need for exhaustive state tomography. Here, we clarify and explore the connection between CS techniques and least squares (LS) and regularized least squares (RLS) methods commonly used in machine learning and data analysis. By formal identification of LS and RLS ``shadows'' completely analogous to those in CS---namely, point estimators calculated from the empirical frequencies of single measurements---we show that both RLS and CS can be viewed as regularizers for the underdetermined regime, replacing the pseudoinverse with invertible alternatives. Through numerical simulations, we evaluate RLS and CS from three distinct angles: the tradeoff in bias and variance, mismatch between the expected and actual measurement distributions, and the interplay between the number of measurements and number of shots per measurement. Compared to CS, RLS attains lower variance at the expense of bias, is robust to distribution mismatch, and is more sensitive to the number of shots for a fixed number of state copies---differences that can be understood from the distinct approaches taken to regularization. Conceptually, our integration of LS, RLS, and CS under a unifying ``shadow'' umbrella aids in advancing the overall picture of CS techniques, while practically our results highlight the tradeoffs intrinsic to these measurement approaches, illuminating the circumstances under which either RLS or CS would be preferred, such as unverified randomness for the former or unbiased estimation for the latter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Dependable classical-quantum computing systems engineering

Increasing evidence suggests quantum computing (QC) complements traditional High-Performance Computing (HPC) by leveraging its unique capabilities, leading to the emergence of a new, hybrid paradigm, QHPC. However, this integration introduces new challenges, with dependability–defined by reproducibility, resiliency, and security and privacy–emerging as a central concern for building trustworthy systems that provide an advantage to the users. This paper proposes a framework for dependable QHPC system design, organized around these three pillars. We identify integration challenges, anticipate roadblocks, and highlight productive synergies across QC, HPC, cloud platforms, and network security. Drawing from both classical computing principles and quantum-specific insights, we present a roadmap for co-design that supports robust hybrid architectures. Our approach offers concrete metrics for assessing dependability, provides design guidance for engineers working at the QC-HPC interface, and surfaces new engineering questions around complexity, scale, and fault tolerance. Ultimately, designing for dependability is key to realizing practical, scalable QHPC systems and accelerating the broader quantum ecosystem capable of translating quantum promises into actual application delivery.

HPC↗
NASA NTRS2003

Quantum and semi-classical transport in NEMO 1-D

The coupling of the fundamentally quantum mechanical nanoelectronic transport simulation through resonant tunneling diodes to semi-classical drift diffusion in the contacts is demonstrated.

quantum transport semi-classical transport tunneli↗
DOE OSTI2024

The metamorphosis of semi-classical mechanisms of confinement: from monopoles on ℝ 3 × S 1 to center-vortices on ℝ 2 × T 2

There are two distinct regimes of Yang-Mills theory where we can demonstrate confinement, the existence of a mass gap, and the multi-branch structure of the effective potential as a function of the theta angle using a reliable semi-classical calculation. The two regimes are deformed Yang-Mills theory on ℝ 3 × S 1 , and Yang-Mills theory on ℝ 2 × T 2 where the torus is threaded by a ’t Hooft flux. The weak coupling regime is ensured by the small size of the circle or torus. In the first case the confinement mechanism is related to self-dual monopoles, whereas in the second case self-dual center-vortices play a crucial role. These two topological objects are distinct. In particular, they have different mutual statistics with Wilson loops. On the other hand, they carry the same topological charge and action. We consider the theory on ℝ × T 2 × S 1 and extrapolate both the monopole and vortex regimes to a quantum mechanical domain, where a cross-over takes place. Both sides of the cross-over are described by a deformed ℤ N TQFT. On ℝ 2 × S 1 × S 1 , we derive an effective field theory (EFT) of vortices from the EFT of monopoles in the presence of a ’t Hooft flux. This construction is based on a two-stage Higgs mechanism, reducing SU(N) to U(1) N−1 in 3d first, followed by reduction to a ℤ N EFT in 2d in the second step. This result shows how monopoles transmute into center-vortices, and suggests adiabatic continuity between the two confinement mechanisms. The basic mechanism is flux fractionalization: the magnetic flux of the monopoles splits up and is collimated in such a way that 2d Wilson loops detect it as a center vortex.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Can classical DEM simultaneously capture compressibility and flowability of milled biomass?

Accurate prediction of the rheological behavior of biomass is essential for the design and operation of hoppers, feeders, and storage systems in biorefineries. This study examines whether the classical, coarse-grained discrete element method (DEM) formulation can simultaneously reproduce the compressibility and flowability of milled herbaceous biomass, using Miscanthus × giganteus as a representative material. The model represents particles as rigid spheres interacting through Hertz-Mindlin elastic-frictional contacts augmented with an area-dependent cohesion term. Laboratory cyclic compression and wedge-shaped hopper discharge experiments were used as calibration benchmarks. Although the model can independently reproduce each behavior by appropriately tuning particle Young's modulus E and cohesion energy density k, an extensive parametric investigation comprising more than 600 simulations reveals that the optimal parameter regions for compression and hopper flow are distinct and non-overlapping in (E, k) space. Surrogate surface analysis further shows that the corresponding objective-function valleys exhibit similar trends but are approximately parallel and spatially offset, precluding a unified calibration within the explored domain. Sensitivity analysis indicates that compressibility is governed predominantly by stiffness and cohesion, whereas the slope of the mass flow rate-opening relation in hopper discharge is primarily controlled by tangential friction. Extensions incorporating particle size distribution and clumped-sphere representations do not eliminate the incompatibility. These results systematically reveal, for the first time, the structural limitation of simplified DEM formulations in representing biomass rheological behavior, underscoring the necessity for models incorporating additional physical mechanisms, such as particle deformability or enhanced interlocking, to achieve unified predictive capability for biomass handling behavior.

09 BIOMASS FUELS↗
DOE OSTI2025

Classical Preoptimization Approach for ADAPT-VQE: Maximizing the Potential of High-Performance Computing Resources to Improve Quantum Simulation of Chemical Applications

The ADAPT-VQE algorithm is a promising method for generating a compact ansatz based on derivatives of the underlying cost function, and it yields accurate predictions of electronic energies for molecules. In this work, we report the implementation and performance of ADAPT-VQE with our recently developed sparse wave function circuit solver (SWCS) in terms of accuracy and efficiency for molecular systems with up to 52 spin orbitals. The SWCS can be tuned to balance computational cost and accuracy, which extends the application of ADAPT-VQE for molecular electronic structure calculations to larger basis sets and a larger number of qubits. Using this tunable feature of the SWCS, we propose an alternative optimization procedure for ADAPT-VQE to reduce the computational cost of the optimization. Furthermore, by preoptimizing a quantum simulation with a parametrized ansatz generated with ADAPT-VQE/SWCS, we aim to utilize the power of classical high-performance computing in order to minimize the work required on noisy intermediate-scale quantum hardware, which offers a promising path toward demonstrating quantum advantage for chemical applications.

ADAPT-VQE↗
DOE OSTI2024

Effects of Nonequilibrium Atomic Structure on Ionic Diffusivity in LLZO: A Classical and Machine Learning Molecular Dynamics Study

To improve the performance of electrochemical devices, it is essential to understand the effects of nonequilibrium motifs in solids, such as grain boundaries, amorphous phases, and highly strained regions, on atomic-scale transport and stability. Molecular dynamics simulations are used to explore the combined effect of far-from-equilibrium atomic structures and the choice of interatomic potential on ionic diffusivity predictions for Li 7 La 3 Zr 2 O 12 (LLZO), a promising solid electrolyte for all-solid-state batteries. Amorphization and high strain are considered using both classical Buckingham interatomic potentials and machine learning force fields. Here we find that both crystalline expansion and amorphization tend to slow diffusion, although the different physical encodings in the two potentials impact the properties in different ways. We trace these variations to a combination of structural and transport factors, the contributions of which are deconvoluted computationally. Graph-based analysis reveals that the variations for amorphous LLZO arise from the connectivity of diffusion pathways within the predicted structures, which generally correlates with diffusivity and is notably higher for structures generated by the machine learning force fields. Our study provides additional insight into the relationship between atomic structure and diffusivity in LLZO, while also highlighting the need for care in choosing and validating potentials to simulate far from equilibrium structures.

25 ENERGY STORAGE↗
DOE OSTI2024

Discovering Classical Spin Liquids by Topological Search of High Symmetry Nets

Spin liquids are a paradigmatic example of a nontrivial state of matter. The search for new spin liquids is a key interdisciplinary challenge. Geometrical frustration-where the geometry of the net that the spins occupy precludes the generation of a simple ordered state-is a particularly fruitful way to generate these intrinsically disordered states. Prior focus has been on a handful of high symmetry nets. There are, however, many three-dimensional nets, each of which has the potential to form unique states. In this paper, we investigate the high symmetry nets-those which are both vertex- and edge-transitive-for the simplest possible interaction sets: nearest-neighbor couplings of antiferromagnetic Heisenberg and Ising spins. While the well-known crs (pyrochlore) net is the only nearest-neighbor Heisenberg antiferromagnet which does not order, we identify two new frustrated nets (lcx and thp) possessing finite temperature Heisenberg spin-liquid states with strongly suppressed magnetic ordering and noncollinear ground states. With Ising spins, we identify three new classical spin liquids that do not order down to T/J = 0.01. We highlight materials that contain these high symmetry nets, and which could, if substituted with appropriate magnetic ions, potentially host these unusual states. Our systematic survey will guide searches for novel magnetic phases.

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

Semi-classical origin of the extreme magnetoresistance in PtSn 4

The so-called “extreme magnetoresistance” (XMR) found in few conductors poses interesting conceptual challenges which address needs in technology. In contrast to the more common XMR in semi-metals, PtSn 4 stands out as a rare example of a high carrier density multi-band metal exhibiting XMR, sparking an active debate about its microscopic origin. Here we report a sharp sensitivity of its XMR upon the field angle, with an almost complete collapse only for one specific current and field direction (B//b, I//a). Corroborated by band-structure calculations, we identify a singular open orbit on one of its Fermi surface sheets as the origin of this collapse. This remarkably switchable XMR resolves the puzzle in PtSn 4 as a semi-classical effect of an ultra-pure, compensated carrier metal. It further showcases the importance of Ockham’s razor in uncommon magnetotransport phenomena and demonstrates the remarkable physical properties conventional metals can exhibit given they are superbly clean.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The classical-to-quantum crossover in the strain-induced ferroelectric transition in SrTiO3 membranes

Mechanical strain presents an effective control over symmetry-breaking phase transitions. In quantum paralelectric SrTiO3, strain can induce ferroelectric order via modification of the local Ti potential energy landscape. However, brittle bulk materials can only withstand limited strain range (~0.1%). Taking advantage of nanoscopically-thin freestanding membranes, we demonstrate an in- situ strain-induced reversible ferroelectric transition in freestanding SrTiO3 membranes. We measure the ferroelectric order by detecting the local anisotropy of the Ti 3d orbital signature using x-ray linear dichroism at the Ti-K pre-edge, while the strain is determined by x-ray diffraction. With reduced thickness, the SrTiO3 membranes remain elastic with >1% tensile strain cycles. A robust displacive ferroelectricity appears beyond a temperature-dependent critical strain. Interestingly, we discover a crossover from a classical ferroelectric transition to a quantum regime at low temperatures, which enhances strain-induced ferroelectricity. Our results offer new opportunities to strain engineer functional properties in low dimensional quantum materials and provide new insights into the role of ferroelectric fluctuations in quantum paraelectric SrTiO3.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Quantum-classical embedding via ghost Gutzwiller approximation for enhanced simulations of correlated electron systems

Simulating correlated materials on present-day quantum hardware remains challenging due to limited quantum resources. Quantum embedding methods offer a promising route by reducing computational complexity through the mapping of bulk systems onto effective impurity models, allowing more feasible simulations on pre- and early-fault-tolerant quantum devices. Here, this work develops a quantum-classical embedding framework based on the ghost Gutzwiller approximation to enable quantum-enhanced simulations of ground-state properties and spectral functions of correlated electron systems. Circuit complexity is analyzed using an adaptive variational quantum algorithm on a statevector simulator, applied to the infinite-dimensional Hubbard model with increasing ghost mode numbers from 3 to 5, resulting in circuit depths growing from 16 to 104. Noise effects are examined using a realistic error model, revealing significant impact on the spectral weight of the Hubbard bands. To mitigate these effects, the Iceberg quantum error detection code is employed, achieving up to 40% error reduction in simulations. Finally, the accuracy of the density matrix estimation and the derived spectral function is benchmarked on IBM and Quantinuum quantum hardware, featuring distinct qubit-connectivity and employing multiple levels of error mitigation techniques.

Chen, I-Chi [Ames Laboratory (AMES), Ames, IA (Uni↗
DOE OSTI2026

Non-classical ion-indiffusion processes in quasi-one-dimensional ionic conductor KTiOPO4

Developments in coercive field engineering and waveguide writing via ion-exchange in the ferroelectric ionic-conductor KTiOPO4 (KTP) have led to breakthroughs within the field of nonlinear optics and quantum photonics. However, the microscopic diffusion dynamics of ion-exchange in KTP are poorly understood and show signs of non-classical diffusion dynamics. The precise control of ion-exchange gradients is critical for developing KTP into a mature, integrated nonlinear optical material but requires a level of control that, in turn, demands a deeper understanding of the ion-exchange process. We employ direct ToF-SIMS mapping to untangle the complex diffusion dynamics of the commonly used ion-exchange dopant ions: Rb, Ba, and K. We map periodic diffusion gradients of two exchanges, one dominated by Rb-ions and the other by Ba-ions. For the first time, we show the interdependent nature of the Ba- and Rb ion in the ion-exchange diffusion gradient. The low incorporation of the Ba ion is mapped and quantified, and dopant–crystal interactions are identified. This work highlights the complex diffusion dynamics of dopants in the KTP structure and lays the foundation for deterministic control of diffusion gradients for the next generation of integrated nonlinear and quantum photonic devices.

Barrett, Laura [ORNL]↗
DOE OSTI2024

Landscape fragmentation overturns classical metapopulation thinking

Habitat loss and isolation caused by landscape fragmentation represent a growing threat to global biodiversity. Existing theory suggests that the process will lead to a decline in metapopulation viability. However, since most metapopulation models are restricted to simple networks of discrete habitat patches, the effects of real landscape fragmentation, particularly in stochastic environments, are not well understood. To close this major gap in ecological theory, we developed a spatially explicit, individual-based model applicable to realistic landscape structures, bridging metapopulation ecology and landscape ecology. This model reproduced classical metapopulation dynamics under conventional model assumptions, but on fragmented landscapes, it uncovered general dynamics that are in stark contradiction to the prevailing views in the ecological and conservation literature. Notably, fragmentation can give rise to a series of dualities: a) positive and negative responses to environmental noise, b) relative slowdown and acceleration in density decline, and c) synchronization and desynchronization of local population dynamics. Furthermore, counter to common intuition, species that interact locally (“residents”) were often more resilient to fragmentation than long-ranging “migrants.” This set of findings signals a need to fundamentally reconsider our approach to ecosystem management in a noisy and fragmented world.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Connection between classical and quantum descriptions of spin waves using quantum circuits

A quantum computing circuit is presented that approximates a single spin wave quantum on a linear chain of spin 1/2 particles described by a Heisenberg Hamiltonian. The circuit is a product state where each qubit represents a spin. The spin wave motion is represented by opening the cone angle using Y rotations and then adding progressive Z rotations along the chain to represent wave propagation. We show analytically that this product state yields the correct dispersion relation in the limit of an unbounded chain. This observation is confirmed using both a simulator and various quantum processors. The use of the quantum computing paradigm in this case does not lead to a computational advantage, but rather leads to a novel conceptual connection between classical and quantum descriptions of spin waves, and may also be useful for characterizing the error in quantum processors.

magnons↗
DOE OSTI2026

Predicting Open Quantum Dynamics with Data-Informed Quantum-Classical Dynamics

We introduce a data-informed quantum-classical dynamics (DIQCD) approach for predicting the evolution of an open quantum system. The equation of motion in DIQCD is a Lindblad equation with a flexible, time-dependent Hamiltonian that can be optimized to fit sparse and noisy data from local observations of an extensive open quantum system. We demonstrate the accuracy and efficiency of DIQCD for both experimental and simulated quantum devices. We show that DIQCD can predict entanglement dynamics of ultracold molecules (calcium fluoride) in optical tweezer arrays. DIQCD also successfully predicts carrier mobility in organic semiconductors (rubrene) with accuracy comparable to nearly exact numerical methods.

Lindblad equation↗