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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Seniority eigenstate configuration interaction

Zero-seniority methods have shown great promise for the description of strongly correlated electronic systems. Other seniority sectors have been much less explored, and in particular, the maximal seniority sector and zero seniority have the same underlying algebraic structure. We introduce a seniority eigenstate configuration interaction in which the wave function is constrained to have good fixed local seniority for each paired orbital, by which we mean we partition orbitals into a pairing set with seniority zero, and a spin set with seniority one. Here, we show how to build the effective Hamiltonian for this ansatz, and demonstrate that high-seniority wave functions have unexpectedly excellent accuracy for strongly correlated fermionic systems, with accuracy competitive with or better than seniority zero for the Hubbard model and for the dissociation of the nitrogen molecule.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1991

Quantum mechanical calculations to chemical accuracy

The accuracy of current molecular-structure calculations is illustrated with examples of quantum mechanical solutions for chemical problems. Two approaches are considered: (1) the coupled-cluster singles and doubles (CCSD) with a perturbational estimate of the contribution of connected triple excitations, or CCDS(T); and (2) the multireference configuration-interaction (MRCI) approach to the correlation problem. The MRCI approach gains greater applicability by means of size-extensive modifications such as the averaged-coupled pair functional approach. The examples of solutions to chemical problems include those for C-H bond energies, the vibrational frequencies of O3, identifying the ground state of Al2 and Si2, and the Lewis-Rayleigh afterglow and the Hermann IR system of N2. Accurate molecular-wave functions can be derived from a combination of basis-set saturation studies and full configuration-interaction calculations.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2012

Variance of the Quantum Dwell Time for a Nonrelativistic Particle

Munoz, Seidel, and Muga [Phys. Rev. A 79, 012108 (2009)], following an earlier proposal by Pollak and Miller [Phys. Rev. Lett. 53, 115 (1984)] in the context of a theory of a collinear chemical reaction, showed that suitable moments of a two-flux correlation function could be manipulated to yield expressions for the mean quantum dwell time and mean square quantum dwell time for a structureless particle scattering from a time-independent potential energy field between two parallel lines in a two-dimensional spacetime. The present work proposes a generalization to a charged, nonrelativistic particle scattering from a transient, spatially confined electromagnetic vector potential in four-dimensional spacetime. The geometry of the spacetime domain is that of the slab between a pair of parallel planes, in particular those defined by constant values of the third (z) spatial coordinate. The mean Nth power, N = 1, 2, 3, . . ., of the quantum dwell time in the slab is given by an expression involving an N-flux-correlation function. All these means are shown to be nonnegative. The N = 1 formula reduces to an S-matrix result published previously [G. E. Hahne, J. Phys. A 36, 7149 (2003)]; an explicit formula for N = 2, and of the variance of the dwell time in terms of the S-matrix, is worked out. A formula representing an incommensurability principle between variances of the output-minus-input flux of a pair of dynamical variables (such as the particle s time flux and others) is derived.

Hahne, Gerhard↗
DOE OSTI2024

Quest for Cooper Pair Transfer in Heavy-Ion Reactions: The 206 Pb + 118 Sn Case

In this Letter we report on effects of nucleon-nucleon correlations probed in nucleon transfer reactions with heavy ions. We measured with high efficiency and resolution a complete set of observables for neutron transfer channels in the ²⁰⁶Pb + ¹¹⁸Sn system employing a large solid angle magnetic spectrometer, which allowed us to study a wide range of internuclear distances via a detailed excitation function. The coupled channel theory, based on an independent particle transfer mechanism, follows the experimental transfer probabilities for one- and two-neutron pick-up and stripping channels. The experimental two-neutron transfer cross sections indicate that in reactions between pair-vibrational (closed shell) and pair-rotational (open shell) nuclei, correlations manifest via pair-addition and pair-removal modes, which constitute one of the elementary modes of excitations in nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Direct quarkonium production in DIS from a joint CGC and NRQCD framework

We compute the differential cross section for direct quarkonium production in high-energy electron-nucleus collisions at small 𝑥. Our computation is performed within the nonrelativistic QCD factorization formalism that separates the calculation into short distance coefficients and long distance matrix elements that depend on the color and spin of the state. We obtain the short distance coefficients of the production of the heavy quark pair within the framework of the color glass condensate effective field theory, which resums coherent multiple interactions of the heavy quark pair with the nucleus to all orders. Our results are expressed as the convolution of perturbatively calculable functions with multipoint lightlike Wilson line correlators. In the correlation limit, we establish the correspondence between our color glass condensate formulation with calculations employing the transverse momentum dependent (TMD) framework. We extend this correspondence by resumming kinematic power corrections within the improved TMD framework, which interpolates between the TMD formalism and 𝑘 ⊥ -factorization formalism. We present a detailed numerical analysis, focusing on 𝐽/𝜓 production in the kinematics accessible at the future Electron-Ion Collider, highlighting the importance of genuine higher-order saturation contributions when the electron collides with a large nucleus. Our results are also valid in the photoproduction limit where we expect the largest contribution from genuine higher-order saturation contributions which could be accessed in ultraperipheral collisions of relativistic heavy ions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1986

Theoretical study of the X1Sigma(+) states of the alkali hydrides NaH-CsH

By means of near Hartree-Fock quality Slater basis sets, and the incorporation of electron correlation through the coupled-pair formalism, theoretical potentials are obtained for the X1Sigma(+) states of NaH, KH, and RbH. Electric dipole moment functions are given for NaH-RbH, as well as vibrationally averaged dipole moments, Einstein coefficients, and radiative lifetimes for the first 10 vibrational levels; an extensive study is made of the computational requirements for an accurate permanent dipole moment of KH.

Langhoff, Stephen R.↗
DOE OSTI2026

Jordan–Wigner Transformation for the Description of Strong Correlation in Fermionic Systems

Seniority is a useful way of organizing Hilbert space for strongly correlated systems. The exact zero-seniority wave function, doubly occupied configuration interaction (DOCI), provides accurate results (given the right orbitals) for many strongly correlated electronic systems but has a combinatorial computational cost. In many cases, pair coupled cluster doubles provide a polynomial-cost approximation that closely reproduces the energies of DOCI, but it breaks down in some cases and, as shown herein, it does not provide particularly good density matrices. In this article, we demonstrate that by using the Jordan–Wigner transformation to turn the seniority zero problem back into a Fermionic one, we can provide mean-field variational results of DOCI quality for the Hubbard model and a few small molecular dissociation examples, with polynomial cost, both for the energies and for density matrices, all while being protected from collapse. This success is rooted in the proof we provide, showing that the Hartree–Fock wave function on the Jordan–Wigner-transformed Hamiltonian transforms back to variational coupled cluster doubles in the seniority zero representation, but restricted to have determinant rather than permanent amplitude coefficients, without compromising its overall accuracy.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1972

The pseudonoise test set: Communication system's performance evaluation based upon RMS error testing

A pseudonoise (PN) test set was built to provide a relatively easy means of accurately determining the end-to-end rms error introduced by a communication system when subjected to wideband data. It utilizes a filtered pseudorandom sequence generator as a wideband data source, providing a convenient means for digitally delaying the input reference signal for comparison with the distorted test communication system output. In addition to providing a means to measure the end-to-end rms error and the average delay of a communication system, the PN test set also provides a means to determine the tested system's impulse response and correlation function. The theory of PN testing is discussed in detail along with the most difficult aspects of implementation, the building of matched filter pairs. Both analytical and empirical results are reported which support the contentions that this is an accurate and practical way to acquire figures of merit for complete communication systems.

Wallace, G. R.↗
DOE OSTI2025

Bridging hadronic and vacuum structure by heavy quarkonia

We discuss the central and, mostly, spin-dependent potentials in heavy quarkonia $\overline{b}$$b$,$\overline{c}$$c$, with two goals in mind. The first is phenomenological: using the splitting between the 1S and 2S pairs, as well as the 1P and 2P quartet masses, we obtain pertinent matrix elements of all these potentials. The second is theoretical: using standard wave functions, we compute these matrix elements, quantifying the perturbative, nonperturbative and “string” contributions. The model for nonperturbative effects is a “dense instanton liquid model,” in which the QCD vacuum is made mostly of (strongly color correlated) instanton-anti-instanton pairs or “molecules.” Their contributions are calculated via standard Wilson lines, with or without extra powers of gauge fields. We find a reasonable description of all central, spin-spin, and spin-orbit forces at distances 𝑟 = 0–0.7 fm, relevant for $\overline{b}$$b$ and $\overline{c}$$c$ quarkonia.

Bound states↗
DOE OSTI2024

On the statistical theory of self-gravitating collisionless dark matter flow: Scale and redshift variation of velocity and density distributions

The statistics of velocity and density fields are crucial for cosmic structure formation and evolution. Here, this paper extends our previous work on the two-point second-order statistics for the velocity field [Phys. Fluids 35, 077105 (2023)] to one-point probability distributions for both density and velocity fields. The scale and redshift variation of density and velocity distributions are studied by a halo-based non-projection approach. First, all particles are divided into halo and out-of-halo particles so that the redshift variation can be studied via generalized kurtosis of distributions for halo and out-of-halo particles, respectively. Second, without projecting particle fields onto a structured grid, the scale variation is analyzed by identifying all particle pairs on different scales $r$. We demonstrate that: (i) Delaunay tessellation can be used to reconstruct the density field. The density correlation, spectrum, and dispersion functions were obtained, modeled, and compared with the N-body simulation; (ii) the velocity distributions are symmetric on both small and large scales and are non-symmetric with a negative skewness on intermediate scales due to the inverse energy cascade on small scales with a constant rate $\varepsilon_u$; (iii) On small scales, the even order moments of pairwise velocity $\Delta u_L$ follow a two-thirds law $\propto{(-\varepsilon_ur)}^{2/3}$, while the odd order moments follow a linear scaling $\langle(\Delta u_L)^{2n+1}\rangle=(2n+1)\langle(\Delta u_L)^{2n}\rangle\langle\Delta u_L\rangle\propto{r}$; (iv) The scale variation of the velocity distributions was studied for longitudinal velocities $u_L$ or $u_L^{'}$, pairwise velocity (velocity difference) $\Delta u_L$=$u_L^{'}$-$u_L$ and velocity sum $\Sigma u_L$=$u^{'}_L$+$u_L$. Fully developed velocity fields are never Gaussian on any scale, despite that they can initially be Gaussian; (v) On small scales, $u_L$ and $\Sigma u_L$ can be modeled by a $X$ distribution to maximize the entropy of the system. The distribution of $\Delta u_L$ can be different; (vi) On large scales, $\Delta u_L$ and $\Sigma u_L$ can be modeled by a logistic or a $X$ distribution, while $u_L$ has a different distribution; (vii) the redshift variation of the velocity distributions follows the evolution of the $X$ distribution involving a shape parameter $\alpha(z)$ decreasing with time.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1983

Stereo imaging with spaceborne radars

Stereo viewing is a valuable tool in photointerpretation and is used for the quantitative reconstruction of the three dimensional shape of a topographical surface. Stereo viewing refers to a visual perception of space by presenting an overlapping image pair to an observer so that a three dimensional model is formed in the brain. Some of the observer's function is performed by machine correlation of the overlapping images - so called automated stereo correlation. The direct perception of space with two eyes is often called natural binocular vision; techniques of generating three dimensional models of the surface from two sets of monocular image measurements is the topic of stereology.

Leberl, F.↗
DOE OSTI2026

On the Ordering Mechanism of Cu + in 2D van der Waals Multiferroic CuCrP 2 S 6

CuCrP 2 S 6 is a van der Waals multiferroic where the tunable Cu + sublattice underpins its exceptional ferroelectric and electronic switching properties. Yet, the microscopic mechanism governing Cu + ordering has remained elusive. Here, we combine single-crystal X-ray and neutron diffraction with pair distribution function analysis to uncover a temperature-driven evolution of Cu + ordering, giving rise to an incommensurate quasi-antipolar phase between the paraelectric and antiferroelectric states. The modulation originates from correlated Cu + occupancy redistribution coupled to breathing distortion of surrounding S 3 triangles, establishing a symmetry-adapted lattice distortion mode. Diffuse scattering persisting over 35 K above the transition confirms that the structural instability follows an order-disorder mechanism. The spontaneous off-centering of Cu + positions CuCrP 2 S 6 as a model platform for correlated order-disorder phenomena in 2D layered ferroics, and provides design principles for next-generation memory and logic devices.

ferroelectrics↗
NASA NTRS1988

Time evolution of surface chlorophyll patterns from cross-spectrum analysis of satellite color images

The rate of decorrelation of surface chlorophyll patterns as a function of the time separation between pairs of images was determined from two sequences of CZCS images of the Pacific Ocean area adjacent to Vancouver Island, Canada; cloud-free subareas were selected that were common to several images separated in time by 1-17 days. Image pairs were subjected to two-dimensional autospectrum and cross-spectrum analysis in an array processor, and squared coherence estimates found for several wave bands were plotted against time separation, in analogy with a time-lagged cross correlation function. It was found that, for wavelengths of 50-150 km, significant coherence was lost after 7-10 days, while for wavelengths of 25-50 km, significant coherence was lost after only 5-7 days. In both cases, offshore regions maintained coherence longer than coastal regions.

Denman, Kenneth L.↗
NASA NTRS2021

A Low-Memory Spectral-Correlation Analyzer for Digital QAM-SRRC Waveforms

Cyclostationary signal processing (CSP) provides the ability to estimate received waveforms' statistical features blindly. Quadrature amplitude modulated (QAM) waveforms, when filtered by the square-root-raised cosine (SRRC) pulse shape function, have cyclic features that CSP can exploit to detect waveform parameters such as symbol rate (SR) and center frequency (CF). The estimation of these SR-CF pairs enables a cognitive radio (CR) to perform spectrum sensing techniques such as spectrum sharing and interference mitigation. Here, we investigate a field-programmable gate array (FPGA) application of a blind symbol rate-center frequency estimator. First, this study provides a background on the theory behind the cyclic spectral density function (CSD), spectral correlation analyzers (SCA), and spectrum sensing. Following this is a discussion on the motivation for CubeSat spectrum sensing. An SCA implementation for low-memory devices, such as FPGA-based CubeSat, is then describes. The paper concludes by reporting the performance characteristics of the newly developed streaming-based SCA.

FPGA↗
NASA NTRS1975

A correlation test of the intrinsic interpretation of QSO absorption redshifts

It is noted that the general intrinsic interpretation of QSO absorption redshifts predicts a high probability of clustering for the expulsion velocities of clouds ejected from a QSO core and that a correlation function has been defined which depends on the probability of clustering of three or more expulsion velocities. A test of this correlation is formulated which utilizes data on pairs of QSOs with similar emission redshifts and at least three well established absorption redshifts with corresponding expulsion velocities greater than 0.02c. It is shown that the correlation should be positive (maximum value +100%) if the absorption systems are intrinsic and correlated, zero if there is no physical connection among these systems, and negative if a strong anticorrelation exists or QSOs tend to eject one or two clouds at well separated characteristic velocities. Data on five QSOs are analyzed, and large positive values are obtained for the correlations.

Opher, R.↗
NASA NTRS1994

Time scales of pattern evolution from cross-spectrum analysis of advanced very high resolution radiometer and coastal zone color scanner imagery

We have selected square subareas (110 km on a side) from coastal zone color scanner (CZCS) and advanced very high resolution radiometer (AVHRR) images for 1981 in the California Current region off northern California for which we could identify sequences of cloud-free data over periods of days to weeks. We applied a two-dimensional fast Fourier transformation to images after median filtering, (x, y) plane removal, and cosine tapering. We formed autospectra and coherence spectra as functions of a scalar wavenumber. Coherence estimates between pairs of images were plotted against time separation between images for several wide wavenumber bands to provide a temporal lagged coherence function. The temporal rate of loss of correlation (decorrelation time scale) in surface patterns provides a measure of the rate of pattern change or evolution as a function of spatial dimension. We found that patterns evolved (or lost correlation) approximately twice as rapidly in upwelling jets as in the 'quieter' regions between jets. The rapid evolution of pigment patterns (lifetime of about 1 week or less for scales of 50-100 km) ought to hinder biomass transfer to zooplankton predators compared with phytoplankton patches that persist for longer times. We found no significant differences between the statistics of CZCS and AVHRR images (spectral shape or rate of decorrelation). In addition, in two of the three areas studied, the peak correlation between AVHRR and CZCS images from the same area occurred at zero lag, indicating that the patterns evolved simutaneously. In the third area, maximum coherence between thermal and pigment patterns occurred when pigment images lagged thermal images by 1-2 days, mirroring the expected lag of high pigment behind low temperatures (and high nutrients) in recently upwelled water. We conclude that in dynamic areas such as coastal upwelling systems, the phytoplankton cells (identified by pigment color patterns) behave largely as passive scalars at the mesoscale and that growth, death, and sinking of phytoplankton collectively play at most a mariginal role in determining the spectral statistics of the pigment patterns.

Denman, Kenneth L.↗
DOE OSTI2024

Data Science Shows that Entropy Correlates with Accelerated Zeolite Crystallization in Monte Carlo Simulations

We have performed a data science study of Monte Carlo simulation trajectories to understand factors that can accelerate formation of zeolite nanoporous crystals, a process that can take days or even weeks. In previous work, Monte Carlo simulations predicted and experiments confirmed that using a secondary organic structure-directing agent (OSDA) accelerates crystallization of all-silica LTA zeolite, with experiments finding a three-fold speedup [PCCP 24, 142-148 (2022)]. However, it remains unclear what physical factors cause the speed-up. Here, we apply data science to analyze the simulation trajectories to discover what drives accelerated zeolite crystallization in Monte Carlo going from a one-OSDA synthesis (1OSDA) to a two-OSDA version (2OSDA). We encoded simulation snapshots using the Smooth Overlap of Atomic Positions approach, which represents all 2- and 3-body correlations within a given cutoff distance. Principal component analyses failed to discriminate datasets of structures from 1OSDA and 2OSDA simulations, while the Support Vector Machine (SVM) approach succeeded at classifying such structures with an area-under-curve (AUC) score of 0.99 (where AUC = 1 is a perfect classification) with all 3-body correlations, and as high as 0.94 with only 2-body correlations. SVM decision functions reveal relatively broad / narrow histograms for 1OSDA / 2OSDA datasets, suggesting that the two simulations differ strongly in information heterogeneity. Informed by these results, we performed pair (2-body) entropy calculations during crystallization, resulting in entropy differences that semi-quantitatively account for the speedup observed in the previous Monte Carlo simulations. We conclude that altering synthesis conditions in ways that substantially changes the entropy of labile silica networks may accelerate zeolite crystallization, and we discuss possible approaches for achieving such acceleration.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Correlations between azimuthal anisotropy and mean transverse momentum in pp, pPb, and peripheral PbPb collisions

Correlations between azimuthal anisotropy and mean transverse momentum of charged particles in proton-proton (pp), proton-lead (pPb), and peripheral lead-lead (PbPb) collisions are presented as a function of charged particle multiplicity. The pp, pPb and PbPb collision data were collected using the CMS detector at the LHC with a center-of-mass energy per nucleon pair of 13, 8.16 and 5.02 TeV, respectively. The two- and four-particle cumulants for the second- and third-order Fourier anisotropy harmonics are correlated with the mean transverse momentum of charged particles on an event-by-event basis. In pp and pPb systems, the observed correlation coefficients based on two-particle cumulants are found to change from negative to positive values as the charged particle multiplicity decreases. The sign changes disappear when the correlated particles are required to be further apart in pseudorapidity. Additionally, no sign changes in correlation coefficients are observed when employing four-particle cumulants. Models incorporating initial-state gluon saturation and final-state hydrodynamic evolutions are compared to pPb data and the predicted sign changes are not observed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗