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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Hierarchical Statistical 3D ' Atomistic' Simulation of Decanano MOSFETs: Drift-Diffusion, Hydrodynamic and Quantum Mechanical Approaches

When MOSFETs are scaled to deep submicron dimensions the discreteness and randomness of the dopant charges in the channel region introduces significant fluctuations in the device characteristics. This effect, predicted 20 year ago, has been confirmed experimentally and in simulation studies. The impact of the fluctuations on the functionality, yield, and reliability of the corresponding systems shifts the paradigm of the numerical device simulation. It becomes insufficient to simulate only one device representing one macroscopical design in a continuous charge approximation. An ensemble of macroscopically identical but microscopically different devices has to be characterized by simulation of statistically significant samples. The aims of the numerical simulations shift from predicting the characteristics of a single device with continuous doping towards estimating the mean values and the standard deviations of basic design parameters such as threshold voltage, subthreshold slope, transconductance, drive current, etc. for the whole ensemble of 'atomistically' different devices in the system. It has to be pointed out that even the mean values obtained from 'atomistic' simulations are not identical to the values obtained from continuous doping simulations. In this paper we present a hierarchical approach to the 'atomistic' simulation of aggressively scaled decanano MOSFETs. A full scale 3D drift-diffusion'atomostic' simulation approach is first described and used for verification of the more economical, but also more restricted, options. To reduce the processor time and memory requirements at high drain voltage we have developed a self-consistent option based on a thin slab solution of the current continuity equation only in the channel region. This is coupled to the Poisson's equation solution in the whole simulation domain in the Gummel iteration cycles. The accuracy of this approach is investigated in comparison with the full self-consistent solution. At low drain voltage only single solution of the nonlinear Poisson equation is sufficient to extract the current with satisfactory accuracy. A pilot version of a hydrodynamic 'atomistic' simulator has been developed in order to study the effect of the nonequilibrium, non local transport in decanano MOSFETs on the random dopant induced current fluctuations. For the first time we have also applied the density gradient approach in 3D to investigate the effect of the quantum confinement on the threshold voltage fluctuations. The developed 'atomistic' simulation techniques have been applied to study various fluctuation resistant MOSFET architectures including epitaxial and delta doped devices.

Asenov, Asen↗
DOE OSTI2026

Quantum Interference in Two-Atom Resonant X-ray Scattering of an Intense Attosecond Pulse

We theoretically investigate resonant x-ray scattering from two noninteracting Ne+ ions driven by an intense attosecond pulse using a nonrelativistic, QED-based time-dependent framework. Our model includes Rabi oscillations, photoionization, Auger decay, and quantum interference among elastic scattering and resonance fluorescence pathways. We analyze how the total scattering signal depends on pulse intensity, atomic configuration, and initial electronic state. We find that the total resonant scattering yield exceeds its nonresonant counterpart; the angular dependence of the signal qualitatively resembles a two-atom structure factor; and the visibility of interference fringes is sensitive to pulse area and the initial electronic state. Only a subset of final states reached via resonance fluorescence exhibits interference, determined by the indistinguishability of photon emission pathways. Fringe visibility is maximized in the linear scattering regime, where ionization is minimal and resonance fluorescence pathways can be largely indistinguishable. These results highlight optimal conditions for applying ultrafast resonant x-ray scattering to single-particle imaging.

Venkatesh, Akilesh↗
NASA NTRS1988

Theoretical study of the nitrogen atom hyperfine coupling constant

The nitrogen-atom isotropic hyperfine coupling constant A(iso) is studied as a function of improvements in both the one-particle and n-particle basis sets. The study underscores the importance of diffuse basis functions. For example, the (9s 5p) primitive set of Huzinaga (1965) augmented with an even-tempered diffuse s function yields values for A(iso) that are virtually identical to an energy-optimized (23s 12p) even-tempered set. The A(iso) constant is found to converge relatively quickly with increasing l quantum numbers: d, f, and g functions are estimated to contribute 2.5 + or - 0.2, 0.4 + or - 0.1, and 0.05 + or - 0.05 MHz, respectively. Full CI calibration calculations indicate that very high levels of correlation treatment are required for quantitative results. In addition, a strong coupling is observed between the one-particle and n-particle requirements. The best result, 10.4 MHz, is in excellent agreement with the accurate experimental value of 10.4509 MHz.

Bauschlicher, Charles W., Jr.↗
NASA NTRSDate not supplied

Coherent Mode Decomposition for Kolmogorov Optical Turbulence in a Finite Aperture

An analysis of the coherent mode decomposition of an optical field after propagation through atmospheric turbulence is presented. The coherent modes represent an ideal basis by which to decompose the field for design of mode-limited optical systems. Using the rotational symmetry of the Fredholm integral operator for Kolmogorov optical turbulence, it is shown that the coherent modes exhibit separable solutions classified by radial and azimuthal quantum numbers. The study of the coherent modes is then reduced that of the radial functions determined by the aperture-coherence diameter ratio and obscuration ratio. Analysis of the spectrum of eigenvalues yields sharp bounds on the efficiency of receivers using incoherent or coherent combining with mode-limited photonic devices in the presence of Kolmogorov turbulence. The effective number of modes needed to represent Kolmogorov optical turbulence is studied via the von Neumann entropy, purity, and largest eigenvalue, and the differences in the different definitions is discussed. The similarity of the coherent modes to linearly polarized (LP) fiber modes is quantified yielding a precise characterization of the maximum gain that can be achieved in mode-limited systems via mode shaping techniques. As a final application, a mode sorting technique is presented for optimally splitting power from atmospherically degraded light into a finite number of modes simultaneously maximizing total coupling efficiency and minimizing the average and instantaneous power ratio between channels.

free-space optical communication↗
DOE OSTI2025

Erbium quantum memory platform with long optical coherence via back-end-of-line deposition on foundry-fabricated photonics

Realizing scalable quantum interconnects necessitates the integration of solid-state quantum memories with foundry photonics processes. While prior photonic integration efforts have relied upon specialized, laboratory-scale fabrication techniques, this work demonstrates the monolithic integration of a quantum memory platform with low-loss foundry photonic circuits via back-end-of-line deposition. We deposited thin films of titanium dioxide (Ti⁢O 2 ) doped with erbium (Er) onto silicon nitride nanophotonic waveguides and studied Er optical coherence at subkelvin temperatures with photon echo techniques. Furthermore, we suppressed optical dephasing through ex-situ oxygen annealing and optimized measurement conditions, which yielded an optical coherence time of 64 μ⁢s (a 5-kHz homogeneous linewidth) and slow spectral diffusion of 27 kHz over 4 ms, results that are comparable to state-of-the-art Er nanophotonic devices. Combined with second-long electron spin lifetimes and demonstrated electrical control of Er emission, our findings establish Er:Ti⁢O 2 on foundry photonics as a manufacturable platform for ensemble and single-ion quantum memories.

Electro-optic effects↗
NASA NTRS1987

Quantum efficiencies of imaging detectors with alkali halide photocathodes. I - Microchannel plates with separate and integral CsI photocathodes

Measurements and comparisons have been made of the quantum efficiencies of microchannel plate (MCP) detectors in the far-UV (below 2000-A) wavelength range using CsI photocathodes (a) deposited on the front surfaces of microchannel plates and (b) deposited on solid substrates as opaque photocathodes with the resulting photoelectrons input to microchannel plates. The efficiences were measured in both pulse-counting and photodiode modes of operation. Typical efficiencies are about 15 percent at 1216 A for a CsI-coated MCP compared with 65 percent for an opaque CsI photocathode MCP detector. Special processing has yielded an efficiency as high as 20 percent for a CsI-coated MCP. This may possibly be further improved by optimization of the tilt angle of the MCP channels relative to the front face of the MCP and incident radiation. However, at present there still remains a factor of at least 3 quantum efficiency advantage in the separate opaque CsI photocathode configuration.

Carruthers, George R.↗
NASA NTRS1982

Quantum chemical calculations for polymers and organic compounds

The relativistic effects of the orbiting electrons on a model compound were calculated. The computational method used was based on 'Modified Neglect of Differential Overlap' (MNDO). The compound tetracyanoplatinate was used since empirical measurement and calculations along "classical" lines had yielded many known properties. The purpose was to show that for large molecules relativity effects could not be ignored and that these effects could be calculated and yield data in closer agreement to empirical measurements. Both the energy band structure and molecular orbitals are depicted.

Lopez, J.↗
DOE OSTI2026

Nitrogenated Graphene Quantum Dot-Derived Copper Single-Atom Catalyst for Oxygen Reduction Reaction

Despite the promise of fuel cells as sustainable energy conversion technologies, their widespread adoption is hindered by the high cost of platinum group metal (PGM) catalysts, particularly for catalyzing the oxygen reduction reaction (ORR) at the cathode. Here, we report copper-based single-atom catalysts (Cu-SACs) as cost-effective non-PGM alternatives for ORR. The catalysts were synthesized via simple pyrolysis of pyrene-derived amine-terminated graphene quantum dots (GQDs) in the presence of nitrogen and metal precursors. The abundant nitrogen functionality in GQDs effectively stabilized isolated Cu atoms during their conversion to porous carbon. A subsequent acid-washing step yielded a high density of atomically dispersed Cu active sites. X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and high-resolution scanning transmission electron microscopy (HR-STEM) confirmed the effective incorporation of isolated Cu atoms into the carbon matrix through copper–nitrogen (Cu-N) coordination. Electrochemical measurements revealed excellent ORR activity with a dominant four-electron pathway. This synthetic strategy provides a practical route to developing economically viable, non-precious metal catalysts.

catalysts↗
NASA NTRS1989

Analytically reduced form of multicenter integrals from Gaussian transforms

The four-dimensional Fourier-Feynman transformations previously used in analytically reducing the general class of integrals containing multicenter products of 1s hydrogenic orbitals, Coulomb or Yukawa potentials, and plane waves, are replaced by the one-dimensional Gaussian transformation. This reduces the previously required double-diagonalization of the quadratic form of the multicenter integrals to only one diagonalization, yielding a simpler reduced form of the integral. The present work also extends the result to include all s states and pairs of states with l not equal to zero summed over the m quantum number.

Straton, Jack C.↗
NASA NTRS1990

Intensity dependent spread theory

The Intensity Dependent Spread (IDS) procedure is an image-processing technique based on a model of the processing which occurs in the human visual system. IDS processing is relevant to many aspects of machine vision and image processing. For quantum limited images, it produces an ideal trade-off between spatial resolution and noise averaging, performs edge enhancement thus requiring only mean-crossing detection for the subsequent extraction of scene edges, and yields edge responses whose amplitudes are independent of scene illumination, depending only upon the ratio of the reflectance on the two sides of the edge. These properties suggest that the IDS process may provide significant bandwidth reduction while losing only minimal scene information when used as a preprocessor at or near the image plane.

Holben, Richard↗
DOE OSTI2026

Nanosecond Structure of Radical Pair Intermediates from High-Frequency Quantum Oscillations: Insight into the Q A •– to Q B Electron Transfer Step in Purple Bacterial Photosynthesis

We demonstrate the validity of our approach to deduce, from the anisotropy of quantum oscillations, the geometry of short-lived radical pair intermediates in photosynthesis. A global fit of a two-dimensional W-band (94 GHz) electron paramagnetic resonance (EPR) experiment provides the same global minimum values for the geometry of the A-side radical pair P 700 •+ A 1A •− in photosystem I (PSI) as observed in a previous Q-band (34 GHz) EPR study, yet with a significantly increased convergence rate of 62%. This demonstrates that the global fit yields the correct radical pair geometry even at Q-band frequencies. With this information, we revisit our previous Q-band study of the cofactor arrangement of P 865 •+ Q A •− , the stabilized charge-separated state in purple bacterial reaction centers (RCs). Analysis of calculated two-dimensional data sets of P 865 •+ Q A •− reveals that the quantum oscillation technique is unaffected by a mirror ambiguity in disordered solids and thus can provide unambiguous solutions for all five Euler angles of the radical pair geometry. This enables us to elucidate the Q A •− to Q B electron transfer step in purple bacterial photosynthesis, the subject of controversial discussions for more than 25 years. Our results show that this electron transfer step involves a gating mechanism requiring a 60° rotation of the headgroup of Q A •− in its binding pocket.

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

Measurement of the inclusive $\textrm{t}\overline{\textrm{t}}$ cross section in final states with at least one lepton and additional jets with 302 pb −1 of pp collisions at $\sqrt{\textrm{s}}$ = 5.02 TeV

A measurement of the top quark pair ($ \textrm{t}\overline{\textrm{t}} $) production cross section in proton-proton collisions at a centre-of-mass energy of 5.02 TeV is presented. The data were collected at the LHC in autumn 2017, in dedicated runs with low-energy and low-intensity conditions with respect to the default configuration, and correspond to an integrated luminosity of 302 pb$^{−1}$. The measurement is performed using events with one electron or muon, and multiple jets, at least one of them being identified as originating from a b quark (b tagged). Events are classified based on the number of all reconstructed jets and of b-tagged jets. Multivariate analysis techniques are used to enhance the separation between the signal and backgrounds. The measured cross section is $ 62.5\pm 1.6{\left(\textrm{stat}\right)}_{-2.5}^{+2.6}\left(\textrm{syst}\right)\pm 1.2\left(\textrm{lumi}\right) $ pb. A combination with the result in the dilepton channel based on the same data set yields a value of 62.3 ± 1.5 (stat) ± 2.4 (syst) ± 1.2 (lumi) pb, to be compared with the standard model prediction of $ {69.5}_{-3.7}^{+3.5} $ pb at next-to-next-to-leading order in perturbative quantum chromodynamics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

AQuaRef: machine learning accelerated quantum refinement of protein structures

Cryo-EM and X-ray crystallography provide crucial experimental data for obtaining atomic-detail models of biomacromolecules. Refining these models relies on library-based stereochemical data, which, in addition to being limited to known chemical entities, do not include meaningful noncovalent interactions. Quantum mechanical (QM) calculations could alleviate these issues but are too expensive for large molecules. Here we present a novel AI-enabled Quantum Refinement (AQuaRef) based on AIMNet2 machine learned interatomic potential (MLIP) mimicking QM at substantially lower computational costs. By refining 41 cryo-EM and 30 X-ray structures, we show that this approach yields atomic models with superior geometric quality compared to standard techniques, while maintaining an equal or better fit to experimental data. Notably, AQuaRef aids in determining proton positions, as illustrated in the challenging case of short hydrogen bonds in the parkinsonism-associated human protein DJ-1 and its bacterial homolog YajL.

Zubatyuk, Roman [Carnegie Mellon University, Pitts↗
DOE OSTI2026

High finesse buckled microcavities

Optical cavities are widely used in modern science and technology to enable a wide range of both quantum and classical applications. Recently, the growing demand for miniaturization and high performance has fueled the exploration of new fabrication methods beyond traditional polishing techniques and macroscopic mirrors. Visible and near-infrared (NIR) wavelengths are particularly important for quantum applications, where achieving low-loss resonators is also more challenging than in the telecom range, presenting unique challenges and opportunities for microscopic cavity systems. Here, we present a fabrication method for making NIR microcavities using buckled dielectric membrane mirrors, achieving a record finesse of 0.9 million at 780 nm for microcavities. We demonstrated flexible device geometries—including singular mirrors and mirror arrays, featuring radii of curvature ranging from 1 to 10 mm. The fabrication process offers high uniformity, high yield, and robust performance across a wide range of cavity lengths. Additionally, we can produce easy-to-assemble microcavity packages, with a total volume of ~2(4) mm 3 , featuring optical modes with a linewidth of 5.16 MHz (570 kHz) and a free spectral range (FSR) of 3.18 THz (150 GHz). Our results extend the frontier of microcavity fabrication for classical and quantum photonic technologies.

Ding, Sophie Weiyi [Harvard Univ., Cambridge, MA (↗
DOE OSTI2026

Efficient Simulation of Logical Magic State Preparation Protocols

Developing space- and time-efficient logical magic state preparation (MSP) protocols will likely be an essential step toward building a large-scale fault-tolerant quantum computer. Motivated by this need, we introduce a scalable method for simulating logical MSP protocols under the standard circuit-level noise model. When applied to protocols based on code-switching, magic state cultivation, and magic state distillation, our method yields a complexity polynomial in (i) the number of qubits and (ii) the nonstabilizerness, e.g., stabilizer rank or Pauli rank, of the target encoded magic state. The efficiency of our simulation method is rooted in a curious fact: every circuit-level Pauli error in these protocols propagates to a Clifford error at the end. This property is satisfied by a large family of protocols, including those that repeatedly measure a transversal Clifford that squares to a Pauli. We provide a proof-of-principle numerical simulation that prepares a magic state using such logical Clifford measurements. Our work enables practical simulation of logical MSP protocols without resorting to approximations or resource-intensive state-vector simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Single‐photon emitters in PECVD‐grown silicon nitride films: from material growth to photophysical properties

Abstract Silicon nitride (SiN) is a key material for quantum photonics due to its wide transparency window, high refractive index, low optical losses, and semiconductor foundry compatibility. We study the formation of single‐photon emitters in SiN films grown by plasma‐enhanced chemical vapor deposition (PECVD), exploring their photophysical properties and dependence on growth conditions. Emitters were observed across the entire range of nitrogen‐to‐silicon precursor ratios, from silicon‐rich to nitrogen‐rich conditions, enabled by the low background fluorescence. We demonstrate single‐photon emitters in SiN films with a higher refractive index (1.8–1.9) compared to our previous reports (∼1.7). Notably, nitrogen‐rich, thinner films yield particularly bright emitters with shorter emission lifetimes, likely due to more efficient annealing. Silicon‐rich SiN films exhibit red‐shifted emission, suggesting that composition may provide a mechanism for wavelength tuning. These findings establish the feasibility of emitters formation in foundry standard PECVD tools, advancing the scalability and lab‐to‐fab transition of SiN‐based quantum photonic technologies.

Materials Science↗
DOE OSTI2026

Existence of a robust optimal control process for efficient measurements in a two-qubit system

The verification of quantum entanglement is essential for quality control in quantum communication. In this work we propose an efficient protocol to directly verify the two-qubit entanglement of a known target state through a single-expectation-value measurement. Our method provides exact entanglement quantification using the concurrence measure without performing quantum state tomography. We prove the existence of a unitary transformation that drives a known initial state of a two-qubit system to a designated final state, where the trace over a chosen observable directly yields the concurrence of the initial state. Furthermore, we implement an optimal control process of that transformation and demonstrate its effectiveness through numerical simulations. We also show that this process is robust to environmental noise. Our approach offers advantages in directly verifying entanglement with low circuit depth, making it suitable for industrial-scale quality control of entanglement generation. Our results presented here provide mathematical justification for our earlier computational experiments.

Rodriguez, Ricardo [McPherson Coll.] (ORCID:000000↗
NASA NTRS1969

Rotational relaxation in parahydrogen and its mixtures with helium, neon, and argon at 300 deg K.

Ultrasonic‐velocity dispersion measurements have been performed in parahydrogen and its mixtures with helium, neon, and argon, all at 300°K. In each case the experimental dispersion curves can be matched successfully to those calculated under the assumption that the 0–2 rotational transition relaxes separately from the 2–4 and higher‐order terms. For pure pH 2 we find a relaxation time 𝜏 20 of 1.30 × 10 −8 sec for the 2 → 0 transition and a 𝜏 42 of 3.90 × 10 −8 sec for the 4 → 2 transition. Comparison with the quantum‐mechanical theories of Roberts and of Davison for H 2 –H 2 collisions using Morse potentials shows good agreement for 𝜏 20 over the temperature range of 75°–300°K. The Morse‐potential asymmetry parameter yielding the best fit is β = 0.113 for Roberts' calculation and 0.108 for Davison's. It is found that He–pH 2 collisions are more effective than pH 2 –pH 2 in producing the J = 0 to J = 2 transition, but less effective for higher‐order transitions. Collisions of neon with pH 2 are found to be more effective at room temperature for inducing the 0 → 2 and 2 → 4 transitions than either helium or argon.

Leonard M Valley↗