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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Interplay of Bright Triplet and Dark Excitons Revealed by Magneto‐Photoluminescence of Individual PbS/CdS Quantum Dots

Abstract A low‐temperature polarization‐resolved magneto‐photoluminescence experiment is performed on individual PbS/CdS core/shell quantum dots (QDs). The experiment enables a direct measurement of the exciton Landé g factor and the anisotropic zero‐field splitting of the lowest emissive bright exciton triplet in PbS/CdS QDs. While anisotropic splittings of individual QDs distribute randomly in 104—325 μeV range, the exciton Landé g factors increase from 0.95 to 2.70 as the emission energy of the QD increases from 1.0 to 1.2 eV. The tight‐binding calculations allow to rationalize these trends as a direct consequence of reducing a cubic symmetry of QD via addition/removal of a few (<70) atoms from the surfaces of the PbS core. Furthermore, it is observed that while right ( σ + ) and left ( σ − ) circularly polarized photoluminescence (PL) peaks split linearly with magnetic field as expected for Zeeman effect, the energy splitting between X and Y linearly polarized PL peaks remains nearly unchanged. The theoretical study reveals rich and complex magnetic field‐induced interplay of bright triplet and dark exciton states explaining this puzzling behavior. These findings fill the missing gaps in the understanding of lead salt QDs and provide foundation for development of classical and quantum light sources operating at telecommunication wavelengths.

Kim, Younghee↗
DOE OSTI2020

Spectral fluctuations in the Sachdev-Ye-Kitaev model

We present a detailed quantitative analysis of spectral correlations in the Sachdev-Ye-Kitaev (SYK) model. We find that the deviations from universal Random Matrix Theory (RMT) behavior are due to a small number of long-wavelength fluctuations (of the order of the number of Majorana fermions N ) from one realization of the ensemble to the next one. These modes can be parameterized effectively in terms of Q-Hermite orthogonal polynomials, the main contribution being due to scale fluctuations for which we give a simple analytical estimate. Our numerical results for N = 32 show that only the lowest eight polynomials are needed to eliminate the nonuniversal part of the spectral fluctuations. The covariance matrix of the coefficients of this expansion can be obtained analytically from low-order double-trace moments. We evaluate the covariance matrix of the first six moments and find that it agrees with the numerics. We also analyze the spectral correlations in terms of a nonlinear σ-model, which is derived through a Fierz transformation, and evaluate the one and two-point spectral correlation functions to two-loop order. The wide correlator is given by the sum of the universal RMT result and corrections whose lowest-order term corresponds to scale fluctuations. However, the loop expansion of the σ-model results in an ill-behaved expansion of the resolvent, and it gives universal RMT fluctuations not only for q= 4 or higher even q-body interactions, but also for the q= 2 SYK model albeit with a much smaller Thouless energy while the correct result in this case should have been Poisson statistics. In our numerical studies we analyze the number variance and spectral form factor for N = 32 and q = 4. We show that the quadratic deviation of the number variance for large energies appears as a peak for small times in the spectral form factor. After eliminating the long-wavelength fluctuations, we find quantitative agreement with RMT up to an exponentially large number of level spacings for the number variance or exponentially short times in the case of the spectral form factor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Biased degenerate ground-state sampling of small Ising models with converged quantum approximate optimization algorithm

The quantum alternating operator ansatz, a generalization of the quantum approximate optimization algorithm (QAOA), is a quantum algorithm used for approximately solving combinatorial optimization problems. QAOA typically uses the transverse field mixer as the driving Hamiltonian. One of the interesting properties of the transverse field driving Hamiltonian is that it results in nonuniform sampling of degenerate ground states of optimization problems. In this study, we numerically examine the fair sampling properties of the transverse field mixer QAOA, and Grover mixer QAOA (GM-QAOA), which provides theoretical guarantees of fair sampling of degenerate optimal solutions, up to a large enough p such that the mean expectation value converges to an optimal approximation ratio of 1. This comparison is performed with high-quality heuristically computed, but not necessarily optimal, QAOA angles, which give strictly monotonically improving solution quality as p increases. These angles are computed using the Julia based numerical simulation software JuliQAOA. Fair sampling of degenerate ground states is quantified using the Shannon entropy of the ground-state amplitudes distribution. The fair sampling properties are reported on several quantum signature Hamiltonians from previous quantum annealing fair sampling studies. Small random fully connected spin glasses are shown, which exhibit exponential suppression of some degenerate ground states with transverse field mixer QAOA. The transverse field mixer QAOA simulations show that some problem instances clearly saturate the Shannon entropy of 0 with a maximally biased distribution that occurs when the learning converges to an approximation ratio of 1 while other problem instances never deviate from a maximum Shannon entropy (uniform distribution) at any p step. Published by the American Physical Society 2025

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Random quasi-phase-matching for pulse characterization from the near to the long wavelength infrared

Experiments requiring ultrafast laser pulses require a full characterization of the electric field to glean meaning from the experimental data. Such characterization typically requires a separate parametric optical process. As the central wavelength range of new sources continues to increase so too does the need for nonlinear crystals suited for characterizing these wavelengths. Here we report on the use of poly-crystalline zinc selenide as a universal nonlinear crystal in the frequency resolved optical gating characterization technique from the near to long-wavelength infrared. Due to its property of random quasi-phase-matching it’s capable of phase matching second-harmonic and sum-frequency generation of ultra-broadband pulses in the near and long wavelength infrared, while being crystal orientation independent. With the majority of ultra-fast laser sources being in this span of wavelengths, this work demonstrates a greatly simplified approach towards ultra-fast pulse characterization spanning from the near to the long-wavelength infrared. To our knowledge there is no single optical technique capable of such flexible capabilities.

Davis, Brandin (ORCID:0000000166964548)↗
NASA NTRS1979

The radiation field wave forms produced by intracloud lightning discharge processes

The large-amplitude radiation field pulses produced by intracloud lightning discharge processes have been recorded with submicrosecond time resolution. The wave forms are distinctly different from those produced by return strokes in cloud-to-ground lightning, yet they are surprisingly alike within a discharge and in different discharges. The shapes tend to be bipolar, with two or three narrow, fast-rising pulses superimposed on the initial half cycle. Pulses with a positive initial polarity are usually produced in the several tens of milliseconds prior to the first return stroke in a cloud-to-ground discharge. Positive pulses tend to occur at regular intervals and have a mean full width of about 40 + or - 13 microsec. Negative pulses are usually produced during isolated cloud discharges at more random intervals and have shapes similar to the positive pulses but with more variability. The implications of the field shapes and polarities for the physics of intracloud discharge processes are discussed.

Weidman, C. D.↗
NASA NTRS1992

Variance of phase fluctuations of waves propagating through a random medium

As an electromagnetic wave propagates through a random scattering medium, such as a forest, its energy is attenuated and random phase fluctuations are induced. The magnitude of the random phase fluctuations induced is important in estimating how well a Synthetic Aperture Radar (SAR) can image objects within the scattering medium. The two-layer random medium model, consisting of a scattering layer between free space and ground, is used to calculate the variance of the phase fluctuations induced between a transmitter located above the random medium and a receiver located below the random medium. The scattering properties of the random medium are characterized by a correlation function of the random permittivity fluctuations. The effective permittivity of the random medium is first calculated using the strong fluctuation theory, which accounts for large permittivity fluctuations of the scatterers. The distorted Born approximation is used to calculate the first-order scattered field. A perturbation series for the phase of the received field in the Rytov approximation is then introduced and the variance of the phase fluctuations is also calculated assuming that the transmitter and receiver are in the paraxial limit of the random medium, which allows an analytic solution to be obtained. Results are compared using the paraxial approximation, scalar Green's function formulation, and dyadic Green's function formulation. The effects studied are the dependence of the variance of the phase fluctuations on receiver location in lossy and lossless regions, medium thickness, correlation length and fractional volume of scatterers, depolarization of the incident wave, ground layer permittivity, angle of incidence, and polarization.

Chu, Nelson C.↗
DOE OSTI2024

Further adoption of conservation tillage can increase maize yields in the western US Corn Belt

Conservation tillage can reduce soil erosion, increase soil health, and decrease labor and fuel input costs. Despite these benefits, potential yield impacts remain an important concern for farmers considering adoption. Previous research suggests that conservation tillage is likely to have the largest yield benefits in more arid conditions, but a lack of field-level analyses across climatic, management and soil conditions limits confidence in such predictions. Satellite imagery provides the opportunity to monitor agricultural lands at sub-field resolution across large spatial scales and wide environmental gradients. Here we investigate the maize yield impacts of conservation tillage in the semi-arid western US Corn Belt, using sub-field resolution datasets on tillage practices and crop yields derived from satellite data spanning four states (Nebraska, Kansas, South Dakota, and North Dakota) between 2008 and 2020. On these datasets, we estimate heterogenous yield outcomes for several thousand maize fields across gradients in climate, soil quality and irrigation status by using a causal forests analysis, an adaptation of the random forests machine-learning algorithm for causal inference on observational data. We find that long-term adoption of conservation tillage increased rainfed maize yields by an average of 9.9% in the region. Impacts on irrigated yields were small and not statistically significant. These results, along with an analysis of variables related to greater than average yield benefits, indicate that improved water infiltration and retention are the primary reasons for conservation tillage benefits. Despite yield benefits, many fields estimated to see increased yields under long term low till have not adopted the practice. Therefore, we identify specific counties likely to benefit most from increased levels of adoption. Our results strengthen the understanding of the impacts of conservation agriculture on crop yields and help define environments and counties most likely to benefit from conservation tillage.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1988

A scattering model for forested area

A forested area is modeled as a volume of randomly oriented and distributed disc-shaped, or needle-shaped leaves shading a distribution of branches modeled as randomly oriented finite-length, dielectric cylinders above an irregular soil surface. Since the radii of branches have a wide range of sizes, the model only requires the length of a branch to be large compared with its radius which may be any size relative to the incident wavelength. In addition, the model also assumes the thickness of a disc-shaped leaf or the radius of a needle-shaped leaf is much smaller than the electromagnetic wavelength. The scattering phase matrices for disc, needle, and cylinder are developed in terms of the scattering amplitudes of the corresponding fields which are computed by the forward scattering theorem. These quantities along with the Kirchoff scattering model for a randomly rough surface are used in the standard radiative transfer formulation to compute the backscattering coefficient. Numerical illustrations for the backscattering coefficient are given as a function of the shading factor, incidence angle, leaf orientation distribution, branch orientation distribution, and the number density of leaves. Also illustrated are the properties of the extinction coefficient as a function of leaf and branch orientation distributions. Comparisons are made with measured backscattering coefficients from forested areas reported in the literature.

Karam, M. A.↗
DOE OSTI2025

Quantification and prediction of solidification textures under additive manufacturing conditions

Crystallographic textures are a major determinant of the macroscale anisotropic properties of polycrystalline metallic alloys produced in a wide range of additive manufacturing (AM) processes. Here, we introduce a statistical method that can accurately quantify the degree of orientational order of textures despite the large random fluctuations in the orientation of individual grains inherent in AM processes. The method, demonstrated for laser and resolidification of AlSi thin films, extends Z-scoring to a dynamical regime to assess the statistical significance of observed textures compared to randomly generated ones at different stages of solidification. We further show that, combined with phase-field modeling, this method can be used to infer fundamental anisotropic properties of the solid-liquid interface that are essential for texture prediction, and are compared here to the results of atomistic simulations. In addition, phase-field modeling reveals that, even at rapid AM solidification rates, the observed 〈110〉-dominated textures in the AlSi thin films are controlled predominantly by the anisotropy of the interface free-energy and sheds light on the physical mechanism of grain competition. These results significantly enhance both the existing tools for the quantification and prediction of AM crystallographic textures and our basic understanding of their formation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories

In this work, we present an efficient energy-based method for structural optimization with stochastic electronic structure theories, such as diffusion quantum Monte Carlo (DMC). This method is based on robust line-search energy minimization in reduced parameter space, exploiting approximate but accurate Hessian information from a surrogate theory, such as density functional theory. The surrogate theory is also used to characterize the potential energy surface, allowing for simple but reliable ways to maximize statistical efficiency while retaining controllable accuracy. We demonstrate the method by finding the minimum DMC energy structures of the selected flake-like aromatic molecules, such as benzene, coronene, and ovalene, represented by 2, 6, and 19 structural parameters, respectively. In each case, the energy minimum is found within two parallel line-search iterations. The method is near-optimal for a line-search technique and suitable for a broad range of applications. It is easily generalized to any electronic structure method where forces and stresses are still under active development and implementation, such as diffusion Monte Carlo, auxiliary-field Monte Carlo, and stochastic configuration interaction, as well as deterministic approaches such as the random-phase approximation. Accurate and efficient means of geometry optimization could shed light on a broad class of materials and molecules, showing high sensitivity of induced properties to structural variables.

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

Enhancing high-fidelity neural network potentials through low-fidelity sampling

The efficacy of neural network potentials (NNPs) critically depends on the quality of the configurational datasets used for training. Prior research using empirical potentials has shown that well-selected liquid–solid transitional configurations of a metallic system can be translated to other metallic systems. This study demonstrates that such validated configurations can be relabeled using density functional theory (DFT) calculations, thereby enhancing the development of high-fidelity NNPs. Training strategies and sampling approaches are efficiently assessed using empirical potentials and subsequently relabeled via DFT in a highly parallelized fashion for high-fidelity NNP training. Our results reveal that relying solely on energy and force for NNP training is inadequate to prevent overfitting, highlighting the necessity of incorporating stress terms into the loss functions. To optimize training involving force and stress terms, we propose employing transfer learning to fine-tune the weights, ensuring that the potential surface is smooth for these quantities composed of energy derivatives. This approach markedly improves the accuracy of elastic constants derived from simulations in both empirical potential-based NNPs and relabeled DFT-based NNPs. Overall, this study offers significant insights into leveraging empirical potentials to expedite the development of reliable and robust NNPs at the DFT level.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Gamma Spectrometry Code Rodeo for Uranium Enrichment—FY 2022 Report

In the first two quarters of FY22, data acquisition continued at ORNL and LLNL using uranium sources of known enrichments. This was an FY21 task which could not be completed in FY21 because of problems encountered with the ORNL M400 CZT in Q4 of FY21, and the subsequent repairs. The detector was received back from H3D in the first of September 2021 , and the measurements resumed . Measurements using the repaired detector were completed in Q1 of FY22. The spectra were distributed by ORNL to the analyzing labs. Analysis results were received in Q2 of FY2022. The results from the various codes were intercompared and an ANOVA analysis was performed. Random and systematic uncertainties were established for each code. The ANOVA results and discussions were included in a revised version of FY21Annual Report issued in March 2022. A paper was presented at the INMM 2022Annual Conference, with the analysis results from the various isotopic codes, and the ANOVA table with random and systematic uncertainties. The Project Work Plan (PWP) for FY22 included a task to perform field testing of the M400 CZT and the analysis codes using UF 6 cylinder measurements at the Framatome Fuel Fabrication Facility in Richland, WA. PNNL was the lead for the field testing task. PNNL drafted a Field Test Plan, and refined it based on comments received from the team. PNNL coordinated with Framatome facility, the logistics of carrying out the field testing . A collimator and shield made out of TFlex (tungsten impregnated polymer) was designed and professionally manufactured. The collimators were used in the field test measurements. The measurements at Framatome were completed on April 21, 2022. A total of 34 Type 30B cylinders were measured using three M400 detectors (PNNL, LLNL, and ORNL detectors). Measurements using M400 were taken at two locations on the side of each cylinder and from the end-on bottom location. Additionally, HPGe measurements were taken at the end-on location to establish ground truth. Cylinder wall thickness measurements were also made at all three locations. To gain a better understanding of the effect of background from surrounding cylinders, the same five cylinders measured individually in low background locations were measured again in the cylinder storage yards. Due to inclement weather, manufacturer delays, shipping delays, and equipment failure, the measurement campaign spanned twice as long compared to the original timeline. Gamma-ray spectra from M400 and HPGe detectors, along with the cylinder data and photographs were organized and shared with the collaborators for further analysis. Spectra were analyzed by the participating laboratories. FY22 PWP also consists of tasks related to plutonium source measurements, adapting the codes to analyze plutonium spectra, and inter-comparison of the results from various codes. Plutonium spectra are being acquired at LANL, ORNL, and LLNL. LANL, SNL and LLNL are in the process of modifying FRAM, GADRAS, and CZTU, respectively. The plutonium related tasks will be completed in Q2 of FY23.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1974

A theoretical and experimental investigation of cylindrical electrostatic probes at arbitrary incidence in flowing plasma

The theory for calculating the current collected by a negatively biased cylindrical electrostatic probe at an arbitrary angle of attack in a weakley ionized flowing plasma is presented. The theory was constructed by considering both random and directed motion simultaneous with dynamic coupling of the flow properties and of the electric field of the probe. This direct approach yielded a theory that is more general than static plasma theories modified to account for flow. Theoretical calculations are compared with experimental electrostatic probe data obtained in the free stream of an arc-heated hypersonic wind tunnel. The theoretical calculations are based on flow conditions and plasma electron densities measured by an independent microwave interferometer technique. In addition, the theory is compared with laboratory and satellite data previously published by other investigators. In each case the comparison gives good agreement.

Jenkins, R. V.↗
NASA NTRS1974

Error in interpolation and choice of the range of discreteness in measurements in a hydrophysical field

Errors in interpolation and the choosing of the range of discreteness when making measurements in a hydrophysical field are discussed. Equations for optimum interpolating based on the theory of linear interpolation of stationary random sequences are presented; analogous equations are derived for the case of data collected at stations located at the apices of a right triangle.

Zudin, O. F.↗
NASA NTRS1979

Turboprop interior noise studies

The modal theory of acoustoelasticity is applied to the determination of the sound levels caused by a prescribed external sound excitation which is transmitted through a cylindrical shell. A circumferential traveling pressure wave excitation is studied as representative of a propeller sound field. It is shown how other excitations such as point mechanical loading, plane wave and reverberation random may be synthesized by superposition of circumferential waves. Representative numerical results illustrate the importance of structural and acoustic frequency matching in the determination of interior sound levels and clarify the role of the cylindrical shell ring frequency. An exploratory study of a double wall geometry is conducted.

Dowell, E. H.↗
NASA NTRS1981

A stochastic-dynamic model for global atmospheric mass field statistics

A model that yields the spatial correlation structure of atmospheric mass field forecast errors was developed. The model is governed by the potential vorticity equation forced by random noise. Expansion in spherical harmonics and correlation function was computed analytically using the expansion coefficients. The finite difference equivalent was solved using a fast Poisson solver and the correlation function was computed using stratified sampling of the individual realization of F(omega) and hence of phi(omega). A higher order equation for gamma was derived and solved directly in finite differences by two successive applications of the fast Poisson solver. The methods were compared for accuracy and efficiency and the third method was chosen as clearly superior. The results agree well with the latitude dependence of observed atmospheric correlation data. The value of the parameter c sub o which gives the best fit to the data is close to the value expected from dynamical considerations.

Ghil, M.↗
NASA NTRS1992

Homogeneous buoyancy-generated turbulence

Using a theoretical analysis of fundamental equations and a numerical simulation of the flow field, the statistically homogeneous motion that is generated by buoyancy forces after the creation of homogeneous random fluctuations in the density of infinite fluid at an initial instant is examined. It is shown that analytical results together with numerical results provide a comprehensive description of the 'birth, life, and death' of buoyancy-generated turbulence. Results of numerical simulations yielded the mean-square density mean-square velocity fluctuations and the associated spectra as functions of time for various initial conditions, and the time required for the mean-square density fluctuation to fall to a specified small value was estimated.

Batchelor, G. K.↗
NASA NTRS1992

Observations of optical counterparts of Gamma-Ray bursts

This is a final report for a contract begun in Dec. 1987 and ended in Mar. 1989 to use the existing Lincoln Laboratory Experimental Test Site in Socorro, NM to search for optical counterparts to gamma-ray bursts. The objective was to develop an autonomous staring system to search for stationary, transient optical flashes. The search was to use an existing 31-inch telescope equipped with a sensitive video detector. The approach for the search was to develop real-time processing software to monitor the video signal from the detector and to record any transient, point-like flashes that occurred in the field of view. The system would have been able to detect fainter flashes (B is approximately 15(sup m) in 1/30 s, delta(m(sub v)) = 0.25(sup m)) than other systems but lacked a large field of view (only 1.2 deg diameter) necessary to give a high probability of detecting a random flash on the sky. As such, the plan was to monitor known gamma-ray burst error boxes and wait for a repetition of an earlier event. The high payoff of good sensitivity with high angular resolution (1 pixel = 10sec) and good time resolution (30 s) to allow post-burst searches warranted funding if the cost was not prohibitive. The contract began in the middle of the three-year cycle for High Energy Astrophysics Gamma-Ray Astronomy Research and Analysis Program. This final report briefly describes the portion of the plan completed under the original contract.

Knight, Frederick K.↗