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At least 487 records · Page 27

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NASA NTRS1977

Tables of branching ratios for electric dipole transitions between arbitrary levels of hydrogen-like atoms

The branching ratios in hydrogen-like atoms due to the electric-dipole transitions are tabulated for the initial principal and azimuthal quantum numbers n prime l prime, and final principal and azimuthal quantum numbers n l. Average values with respect to l prime are given. The branching ratios not tabulated, including the initial states n prime yields infinity l prime corresponding to the threshold of the continuum, could be obtained by extrapolation.

Omidvar, K.↗

NASA NTRS1989

Infrared ground-based astronomy with the Hughes 256 X 256 PtSi array

It is shown that large format PtSi Schottky diode infrared arrays, the Hughes 256 X 256 hybrid Schottky array in particular, are competitive alternatives to the smaller format photovoltaic arrays for ground-based astronomy. The modest quantum efficiency of the PtSi compared to the photovoltaic devices is more than compensated for by the larger format. The use of hybrid technology yields effective fill factors of nearly 100 percent, and the low dark current, noise, excellent imaging characteristics, cost, and solid nitrogen operating temperature add to the effectiveness of this array for ground-based imaging. In addition to discussing the characteristics of this array, researchers present laboratory test data and astronomical results achieved at Kitt Peak.

Fowler, A.↗

DOE OSTI2025

Robust quantification of the diamond nitrogen-vacancy center charge state via photoluminescence spectroscopy

Nitrogen vacancy (NV) centers in diamond are at the heart of many emerging quantum technologies, all of which require control over the NV charge state. Hence, methods for quantification of the relative photoluminescence intensities of the NV 0 and NV − charge states, i.e., a charge state ratio, are vital. Several approaches to quantify NV charge state ratios have been reported but are either limited to bulk-like NV diamond samples or yield qualitative results. We propose an NV charge state quantification protocol based on the determination of sample- and experimental setup-specific NV 0 and NV − reference spectra. The approach employs blue (400–470 nm) and green (480–570 nm) excitation to infer pure NV 0 and NV − spectra, which are then used to quantify NV charge state ratios in subsequent experiments via least squares fitting. We test our dual excitation protocol (DEP) for a bulk diamond NV sample and 20 and 100 nm nanodiamond particles and compare results with those obtained via other commonly used techniques such as zero-phonon line fitting and non-negative matrix factorization. We find that DEP can be employed across different samples and experimental setups and yields consistent and quantitative results for NV charge state ratios that are in agreement with our understanding of NV photophysics. By providing robust NV charge state quantification across sample types and measurement platforms, DEP will support the development of NV-based quantum technologies.

Color center laser spectroscopy↗

DOE OSTI2024

Optimization of submicron Ni/Au/Ge contacts to an AlGaAs/GaAs two-dimensional electron gas

We report on fabrication and performance of sub-micrometer Ni/Au/Ge contacts to a two-dimensional electron gas in an AlGaAs/GaAs heterostructure. Utilizing scanning transmission electron microscopy, energy dispersive x-ray spectroscopy, and low temperature electrical measurements, we investigate the relationship between contact performance and the mechanical and chemical properties of the annealed metal stack. Contact geometry and crystallographic orientation significantly impact performance. Our results indicate that the spatial distribution of germanium in the annealed contact plays a central role in the creation of high transmission contacts. We characterize the transmission of our contacts at high magnetic fields in the quantum Hall regime. Our work establishes that contacts with an area of 0.5 μm2 and resistance less than 400 Ω can be fabricated with high yield.

Physics↗

DOE OSTI2025

Realizing string-net condensation: Fibonacci anyon braiding for universal gates and sampling chromatic polynomials

Abstract The remarkable complexity of a topologically ordered many-body quantum system is encoded in the characteristics of its anyons. Quintessential predictions emanating from this complexity employ the Fibonacci string net condensate (Fib SNC) and its anyons: sampling Fib-SNC would estimate chromatic polynomials while exchanging its anyons would implement universal quantum computation. However, physical realizations remained elusive. We introduce a scalable dynamical string net preparation (DSNP) that constructs Fib SNC and its anyons on reconfigurable graphs suitable for near-term superconducting processors. Coupling the DSNP approach with composite error-mitigation on deep circuits, we create, measure, and braids Fibonacci anyons; charge measurements show 94% accuracy, and exchanging the anyons yields the expected golden ratioϕwith 98% average accuracy. We then sample the Fib SNC to estimate chromatic polynomial atϕ + 2 for several graphs. Our results establish the proof of principle for using Fib-SNC and its anyons for fault-tolerant universal quantum computation and aim at a classically hard problem.

Science & Technology - Other Topics↗

NASA NTRSDate not supplied

Where Lies the Quantumness Behind Detecting Electromagnetic Waves for Frequencies from Infrared and Up?

The synthesis of Newtonian concept of corpuscles during emission with Huygens’ concept of secondary-wavelets during propagation implies that all EM radiations from quantized atoms and molecules are released as discrete amount of energies. However, they propagate out as time-finite Maxwellian light pulses. Huygens also underscored that his secondary wavelets keep propagating as independent pulses in the absence of any interacting medium, or until intercepted by an interface with a medium or a detector. Then we use the Superposition Principle and the coherence theory to derive Einstein’s photoelectric equation by summing innumerable random time-finite pulses. This process driven approach should yield the characteristic statistical variations of photoelectron current pulses, as generated by photodetectors for different kinds of light sources. Lamb & Scully originally proposed this semiclassical approach without assuming that light actually consists of time finite pulses. The quantumness remains confined within the excitation and de-excitations processes in the material particles.

Electromagnetic Waves↗

DOE OSTI2024

Noise robust detection of quantum phase transitions

Quantum computing allows for the manipulation of highly correlated states whose properties quickly go beyond the capacity of any classical method to calculate. Thus one natural problem which could lend itself to quantum advantage is the study of ground-states of condensed matter models, and the transitions between them. However, current levels of hardware noise can require extensive application of error-mitigation techniques to achieve reliable computations. In this work, we use several IBM devices to explore a finite-size spin model with multiple “phaselike” regions characterized by distinct ground-state configurations. Using preoptimized Variational Quantum Eigensolver (VQE) solutions, we demonstrate that in contrast to calculating the energy, where zero-noise extrapolation is required in order to obtain qualitatively accurate yet still unreliable results, calculations of the energy derivative, two-site spin correlation functions, and the fidelity susceptibility yield accurate behavior across multiple regions, even with minimal or no application of error-mitigation approaches. Taken together, these sets of observables could be used to identify level crossings in a simple, noise-robust manner which is agnostic to the method of ground state preparation. This work shows promising potential for near-term application to identifying quantum phase transitions, including avoided crossings and nonadiabatic conical intersections in electronic structure calculations. Published by the American Physical Society 2024

Lively, Kevin (ORCID:0000000320981494)↗

DOE OSTI2025

Computational Power of Random Quantum Circuits in Arbitrary Geometries

Empirical evidence for a gap between the computational powers of classical and quantum computers has been provided by experiments that sample the output distributions of two-dimensional quantum circuits. Many attempts to close this gap have utilized classical simulations based on tensor network techniques, and their limitations shed light on the improvements to quantum hardware required to frustrate classical simulability. In particular, quantum computers having in excess of approximately 50 qubits are primarily vulnerable to classical simulation due to restrictions on their gate fidelity and their connectivity, the latter determining how many gates are required (and, therefore, how much infidelity is suffered) in generating highly entangled states. Here, we describe recent hardware upgrades to Quantinuum’s H2 quantum computer, enabling it to operate on up to 56 qubits with arbitrary connectivity and 99.843(5)% two-qubit gate fidelity. We define a class of circuits with random geometries that become hard to classically simulate in very low depth and implement them utilizing the flexible connectivity of H2. A careful analysis demonstrating the fast saturation of classical simulation complexity with depth indicates that H2 can yield data well beyond the reach of state-of-the art classical simulation methods at unprecedented fidelities. We find that the considerable difficulty of classically simulating H2 is likely limited only by qubit number, demonstrating the promise and scalability of the quantum charge-coupled device architecture as continued progress is made toward building larger machines. Published by the American Physical Society 2025

DeCross, M.↗

DOE OSTI2025

Measurement of multidifferential cross sections for dijet production in proton–proton collisions at $\sqrt{s}$ = 13 TeV

A measurement of the dijet production cross section is reported based on proton–proton collision data collected in 2016 at $\sqrt{s}$ = 13 TeV by the CMS experiment at the CERN LHC, corresponding to an integrated luminosity of up to 36.3 fb –1 . Jets are reconstructed with the anti-$k$ T algorithm for distance parameters of R = 0.4 and 0.8. Cross sections are measured double-differentially (2D) as a function of the largest absolute rapidity |y| max of the two jets with the highest transverse momenta $p$ T and their invariant mass $m$ 1,2 , and triple-differentially (3D) as a function of the rapidity separation $y$*, the total boost $y$ b , and either $m$ 1,2 or the average $p$ T of the two jets. The cross sections are unfolded to correct for detector effects and are compared with fixed-order calculations derived at next-to-next-to-leading order in perturbative quantum chromodynamics. The impact of the measurements on the parton distribution functions and the strong coupling constant at the mass of the Z boson is investigated, yielding a value of $α$ S ($m$ Z ) = 0.1179 ± 0.0019.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2001

Determination of the Hyperfine Structure of N2D(+)

We present new high spectral resolution observations of the N2D+ J = 2 yields 1 and J = 3 yields 2 as well as N2H+ J = 3 yields 2 lines, towards dense molecular cores. The hyperfine structure of the N2H+ and N2D+ transitions is clearly resolved in these sources, in excellent agreement with quantum mechanical calculations. Optical depths are determined from the observed spectra, leading to D/H values of the order of 10 - 30% for the N2D+/N2H+ system. There are a large number of hyperfine components and in addition to providing satellites they contribute to the broadening and asymmetric shapes of the N2H+ and N2D+ line profiles. It is therefore important to take into account the detailed hyperfine structure of the transitions when deducing astrophysical parameters from observed data.

Gerin, Maryvonne↗

NASA NTRS1991

Calculations on the rate of the ion-molecule reaction between NH3(+) and H2

The rate coefficient for the ion-molecule reaction NH3(+) + H2 yields NH4(+) + H has been calculated as a function of temperature with the use of the statistical phase space approach. The potential surface and reaction complex and transition state parameters used in the calculation have been taken from ab initio quantum chemical calculations. The calculated rate coefficient has been found to mimic the unusual temperature dependence measured in the laboratory, in which the rate coefficient decreases with decreasing temperature until 50-100 K and then increases at still lower temperatures. Quantitative agreement between experimental and theoretical rate coefficients is satisfactory given the uncertainties in the ab initio results and in the dynamics calculations. The rate coefficient for the unusual three-body process NH3(+) + H2 + He yields NH4(+) + H + He has also been calculated as a function of temperature and the result found to agree well with a previous laboratory determination.

Herbst, Eric↗

DOE OSTI2025

Thermally induced mimicry of quantum cluster excitations and implications for the magnetic transition in FePSe 3

In two dimensional magnets, the interplay of thermal fluctuations and spin anisotropy control the existence of long-range magnetic order. In the van der Waals antiferromagnets FePX 3 , orbital degeneracy in the 𝑡 2⁢𝑔 levels of the Fe 2+ ions in octahedral coordination yields strong uniaxial anisotropy, which stabilizes magnetic order up to 𝑇 ≈ 100 K. Recent inelastic neutron scattering measurements around the magnetic ordering transition have shown the existence of a broad spectrum of magnetic fluctuations with nontrivial momentum dependence, which has been interpreted as evidence for localized entangled cluster excitations. In this paper, we offer an alternative interpretation using classical nonlinear spin dynamics simulations. We present stochastic Landau Lifshitz dynamics simulations that reproduce the neutron scattering measurements of Chen et al. [npj Quantum Mater. 9, 40 (2024)] on FePSe 3 . These calculations faithfully explain the dynamical structure factor's momentum and energy dependence and point to a classical origin for the excitations observed in neutron spectroscopy and that the order-disorder transition can be understood in terms of thermal fluctuations overcoming the anisotropy energy.

Landau-Lifschitz-Gilbert equation↗

DOE OSTI2025

High Pressure Synthesis of Pr 2 O 5 – A Unique Lanthanoid(IV) Oxide Peroxide

Abstract Reacting praseodymium(IV) oxide with oxygen at 27 GPa in a diamond anvil cell yielded the oxide peroxide Pr 2 IV (O 2 )O 3 , which was characterized by single crystal X‐ray diffraction on multi‐grain samples, Raman spectroscopy and quantum theoretical calculations at various pressure points. The presence of tetravalent praseodymium ions is supported by electronic structure calculations, showing a band gap of ca. 1.2 eV, which is consistent with the anticipated chemical model of an ionic solid. Pr 2 (O 2 )O 3 thus far represents the most oxygen rich phase of any binary compound of a lanthanoid and oxygen and is the first example of a peroxide anion next to Pr 4+ . Additionally, these results demonstrate that instead of oxidizing the praseodymium ions past their +IV oxidation state, oxygen undergoes a comproportionation to form peroxide anions. Direct oxidation of the oxide anions by Pr 4+ ‐ions was ruled out by a control experiment in argon instead of oxygen, where no oxidation of oxide ions was observed.

Chemistry↗

DOE OSTI2025

Removal of Homogeneous Broadening from 1 H-Detected Multidimensional Solid-State NMR Spectra

1 H-detected magic-angle spinning (MAS) NMR experiments have revolutionized the NMR studies of biological and inorganic solids by providing unparalleled sensitivity and resolution. Despite these gains, homogeneous broadening, originating from the incomplete removal of homonuclear dipolar interactions under fast MAS, remains highly prevalent and limits the achievable resolution. In direct analogy to super-resolution microscopy methods, we show that resolution beyond that currently achievable by fast MAS alone can be obtained by experiment-driven deconvolution. Following the acquisition of a single 2D NMR spectrum to measure the frequency-dependent homogeneous lineshapes, any number of 1 H-detected spectra can be enhanced in resolution, yielding comparable spectra as obtained with twice the MAS frequency. In conclusion, the versatility of this approach is demonstrated in the enhancement of single- and double-quantum homonuclear correlation spectra, in addition to heteronuclear correlation spectra acquired on a surface organometallic complex and the protein GB1.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2005

Ferritin-Templated Quantum-Dots for Quantum Logic Gates

Quantum logic gates (QLGs) or other logic systems are based on quantum-dots (QD) with a stringent requirement of size uniformity. The QD are widely known building units for QLGs. The size control of QD is a critical issue in quantum-dot fabrication. The work presented here offers a new method to develop quantum-dots using a bio-template, called ferritin, that ensures QD production in uniform size of nano-scale proportion. The bio-template for uniform yield of QD is based on a ferritin protein that allows reconstitution of core material through the reduction and chelation processes. One of the biggest challenges for developing QLG is the requirement of ordered and uniform size of QD for arrays on a substrate with nanometer precision. The QD development by bio-template includes the electrochemical/chemical reconsitution of ferritins with different core materials, such as iron, cobalt, manganese, platinum, and nickel. The other bio-template method used in our laboratory is dendrimers, precisely defined chemical structures. With ferritin-templated QD, we fabricated the heptagonshaped patterned array via direct nano manipulation of the ferritin molecules with a tip of atomic force microscope (AFM). We also designed various nanofabrication methods of QD arrays using a wide range manipulation techniques. The precise control of the ferritin-templated QD for a patterned arrangement are offered by various methods, such as a site-specific immobilization of thiolated ferritins through local oxidation using the AFM tip, ferritin arrays induced by gold nanoparticle manipulation, thiolated ferritin positioning by shaving method, etc. In the signal measurements, the current-voltage curve is obtained by measuring the current through the ferritin, between the tip and the substrate for potential sweeping or at constant potential. The measured resistance near zero bias was 1.8 teraohm for single holoferritin and 5.7 teraohm for single apoferritin, respectively.

Choi, Sang H.↗

DOE OSTI2026

Machine-learned quantum molecular dynamics calculations of warm dense equation of state and ionic transport coefficients of deuterated water

White dwarf models require accurate equations of state and ionic transport coefficients in the warm dense matter regime, where kinetic theory models and tabulated equations of state are often inaccurate. In this work, spectral-partitioned density functional theory and machine-learned interatomic potentials are combined to perform large-scale, first-principles quantum molecular dynamics simulations of deuterated water (D 2 O) near the principal Hugoniot. This approach retains Kohn-Sham accuracy while achieving orders-of-magnitude speedup, yielding converged equation of state and transport properties over a broad pressure and temperature range. The results reveal the thermodynamic conditions under which ionic transport models for interdiffusivity and shear viscosity converge and identify those in closest agreement with density functional theory benchmarks at temperatures in the warm dense matter regime. The present framework extends first-principles transport calculations to higher temperatures than previously achieved, and provides an efficient, scalable, and general approach for studying transport properties in complex multicomponent mixtures.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1991

Benchmark calculations of thermal reaction rates. I - Quantal scattering theory

The thermal rate coefficient for the prototype reaction H + H2 yields H2 + H with zero total angular momentum is calculated by summing, averaging, and numerically integrating state-to-state reaction probabilities calculated by time-independent quantum-mechanical scattering theory. The results are very carefully converged with respect to all numerical parameters in order to provide high-precision benchmark results for confirming the accuracy of new methods and testing their efficiency.

Chatfield, David C.↗

NASA NTRS1996

Light ion components of the galactic cosmic rays: Nuclear interactions and transport theory

Light nuclei are present in the primary galactic cosmic rays (GCR) and are produced in thick targets due to projectile or target fragmentation from both nucleon and heavy induced reactions. In the primary GCR, He-4 is the most abundant nucleus after H-1. However, there are also a substantial fluxes of H-2 and He-3. In this paper we describe theoretical models based on quantum multiple scattering theory for the description of light ion nuclear interactions. The energy dependence of the light ion fragmentation cross section is considered with comparisons of inclusive yields and secondary momentum distributions to experiments described. We also analyze the importance of a fast component of lights ions from proton and neutron induced target fragementation. These theoretical models have been incorporated into the cosmic ray transport code HZETRN and will be used to analyze the role of shielding materials in modulating the production and the energy spectrum of light ions.

Cucinotta, F. A.↗