Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “correlation”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K–Fr) and alkaline earth (Ca–Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The –PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The nature of the chemical bond and the role of non-dynamical and dynamical correlation in Be2

In the spin-coupled generalized valence bond (SCGVB) description of Be2, there is a pair of electrons in highly overlapping “inner” orbitals corresponding to a traditional σ bond, but this bond is compromised by Pauli repulsion arising from its overlap with a second “outer” pair. The presence of this outer pair of electrons leads to a repulsive potential energy curve at long range and a bound, but metastable molecule at short range. To obtain further insights into the nature of the bond in Be2, we determined the non-dynamical and dynamical correlation contributions to the potential energy curve of Be2 using four different choices for the zero-order wave function: Restricted Hartree–Fock (RHF), SCGVB, valence-CASSCF(4,4), and valence-CASSCF(4,8). The SCGVB and valence-CASSCF(4,4) wave functions yield similar breakdowns of the total correlation energy, with non-dynamical correlation being the more important contribution. For the RHF and valence-CASSCF(4,8) wave functions, dynamical correlation is critical, without which the potential energy curve is purely repulsive. High accuracy calculations on the HBen−1Be–BeBen−1H molecule as a function of n (n = 1–6) suggest that the intrinsic strength of a Be–Be σ bond uncompromised by Pauli repulsion is on the order of 62–63 kcal/mol, and its length is 2.13–2.14 Å, ∼60 kcal/mol stronger and ∼0.35 Å shorter than in Be2.

Xu, Lu. T. (ORCID:0000000182064902)↗
DOE OSTI2020

Correlated atomic dynamics in liquid seen in real space and time

In liquids, the timescales for structure, diffusion, and phonon are all similar, of the order of a pico-second. This not only makes characterization of liquid dynamics difficult but also renders it highly questionable to describe liquids in these terms. In particular, the current definition of the structure of liquids by the instantaneous structure may need to be expanded because the liquid structure is inherently dynamic. Here, we advocate describing the liquid structure through the distinct-part of the Van Hove function, which can be determined by inelastic neutron and x-ray scattering measurements as well as by simulation. It depicts the dynamic correlation between atoms in space and time, starting with the instantaneous correlation function at t = 0. The observed Van Hove functions show that the atomic dynamics is strongly correlated in some liquids, such as water. The effect of atomic correlation on various transport properties of fluid, including viscosity and diffusivity, is discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

New, improved analysis of correlation ECE data to accurately determine turbulent electron temperature spectra and magnitudes (invited)

Turbulent electron temperature fluctuation measurement using a correlation electron cyclotron emission (CECE) radiometer has become an important diagnostic for studying energy transport in fusion plasmas, and its use is widespread in tokamaks (DIII-D, ASDEX Upgrade, Alcator C-Mod, Tore Supra, EAST, TCV, HL-2A, etc.). The CECE diagnostic typically performs correlation analysis between two closely spaced (within the turbulent correlation length) ECE channels that are dominated by uncorrelated thermal noise emission. This allows electron temperature fluctuations embedded in the thermal noise to be revealed and fluctuation level and spectra determined. We have demonstrated a new, improved CECE coherency-based analysis for calculating the temperature fluctuation frequency spectrum and level, which has been verified both numerically through the simulation of synthetic ECE radiometer data and through analysis of experimental data from the CECE system on DIII-D. The new formulation places coherency-based analysis on a firm foundational footing and corrects some currently published methodologies. This new method accurately accounts for bias error in the coherence function and correctly calculates noise levels for a fixed data record length. It provides excellent accuracy in determining temperature fluctuation level (e.g., <10% error) even for a small realization number in the ensemble average. The method also has a smaller uncertainty (i.e., error bar) in the power spectrum when compared to the more standard cross-power method when evaluated at low coherency. Direct calculation of system noise level using correlation between randomized intermediate frequency signals is recommended.

Wang, G. (ORCID:0000000225739827)↗
DOE OSTI2022

Correlated nanoelectronics and the second quantum revolution

The growing field of correlated nanoelectronics exists at the intersection of two established fields: correlated oxide electronics and semiconductor nanoelectronics. The development of quantum technologies that exploit quantum coherence and entanglement for the purposes of computation, simulation, and sensing will require complex material properties to be controlled at nanoscale dimensions. Heterostructures and nanostructures formed at the interface between LaAlO 3 and SrTiO 3 exhibit striking behavior that arises from the ability to program the conductive behavior at extreme nanoscale dimensions. The active electronic layer, SrTiO 3 , exhibits a wide range of gate-tunable phenomena such as ferroelectricity, ferroelasticity, magnetism, superconductivity, and spin–orbit coupling, all of which can be controlled at the nanoscale using two reversible methods: conductive atomic force microscope lithography and ultra-low-voltage electron beam lithography. Mesoscopic devices such as single-electron transistors and quasi-one-dimensional electron waveguides can be “sketched” using these techniques, and the properties of these devices differ significantly from those created from traditional semiconductors, such as Si or GaAs. The strongly correlated nature of the SrTiO 3 system is evident from superconducting behavior as well as a state in which electrons are paired outside the superconducting state. A highly exotic phase was discovered in which a degenerate quantum liquid is formed from bound states of n = 2, 3, 4, … electrons. Further development of correlated nanoelectronics based on the LaAlO 3 /SrTiO 3 system can potentially lead to a general platform for quantum simulation as well as a pathway for the development of highly entangled states of multiple photons.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Gate control of electron correlations towards Mott field effect transistors (MottFET)

The modulation of channel conductance in field-effect transistors (FETs) via metal-insulator-semiconductor structures has revolutionized information processing and storage. However, the limitations of silicon-based FETs in electrical switching have driven the search for new materials capable of overcoming these constraints. Electrostatic gating of competing electronic phases in a Mott material near its metal-to-insulator transition (MIT) offers the prospects of substantial modulation of the conducting electrons and electrical resistivity through small changes in band filling. While electrostatic control of the MIT has been previously reported, the advancement of Mott materials toward novel Mott-based transistors, MottFETs requires the realization of their unique physical properties in a solid-state device. In this study, we present gate control of electron correlation using a solid-state device utilizing the oxide Mott system La 1-x Sr x VO 3 as a correlated FET channel. We report on a gate resistance response that cannot be explained in a purely electrostatic framework. This behavior suggests an enhancement in effective mass and a reduction in effective carrier density as the system approaches its insulating state, consistent with theoretical predictions for Mott systems, suggesting at least 100× charge gain originating from the correlated behavior. These preliminary results pave the way toward the development of highly efficient, low-power electronic devices that could surpass the performance bottlenecks of conventional FETs by leveraging the electronic phase transitions of correlated electron systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Describing strong correlation with fractional-spin correction in density functional theory

Significance The static correlation error inherent in commonly used density functional approximations (DFAs) has seriously hindered the application of density functional theory (DFT) to strongly correlated systems. Here, an effective fractional-spin correction against the important issue of static/strong correlation in DFT is developed. With this, the flat-plane behavior of various DFAs is largely restored, and the potential energy curves of dissociation of ionic species, single bonds, and multiple bonds are properly described, which demonstrates great improvement in the treatment of strong correlation. This work should have a significant impact on the development and application of DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Anomalous phase separation in a correlated electron system: Machine-learning–enabled large-scale kinetic Monte Carlo simulations

Significance Phase separation is crucial to the functionalities of many correlated electron materials with notable examples including colossal magnetoresistance in manganites and high- T c superconductivity in cuprates. However, the nonequilibrium phase-separation dynamics in such systems are poorly understood theoretically, partly because the required multiscale modeling is computationally very demanding. With the aid of machine-learning methods, we have achieved large-scale dynamical simulations in a representative correlated electron system. We observe an unusual relaxation process that is beyond the framework of classical phase-ordering theories. We also uncover a correlation-induced freezing behavior, which could be a generic feature of phase separation in correlated electron systems.

Zhang, Sheng↗
DOE OSTI2019

Alterations in the relative abundance of Faecalibacterium prausnitzii correlate with changes in fecal calprotectin in patients with ileal Crohn’s disease: a longitudinal study [Increasing abundance of Faecalibacterium prausnitzii associated with a reduced degree of intestinal inflammation in Crohn’s disease: A longitudinal study]

Objectives: Crohn’s disease is characterized by a gut dysbiosis with decreased abundance of butyrate producers such as Faecalibacterium prausnitzii . Although F. prausnitzii secretes anti-inflammatory molecules, few studies have addressed the importance of F. prausnitzii in a longitudinal setting. We aimed to examine the relationship between temporal profiles of F. prausnitzii , the C. leptum group, overall butyrate production, and inflammatory activity. Material and methods: Fecal samples ( n = 59) were collected every third month from nine patients with ileal Crohn’s disease. The abundance of F. prausnitzii and C. leptum was quantified relative to the total amount of bacteria using quantitative-PCR. To assess butyrate production of gut microbiota, gene copy numbers of the butyryl-CoA:acetate-CoA transferase (BCoAT) gene were quantified by qPCR. The inflammatory activity was defined by fecal (f)-calprotectin. Results: No correlation between the relative abundance of F. prausnitzii , the C. leptum group, or copy numbers of the BCoAT gene, and f-calprotectin was observed in the total sample set. By analyzing alterations between consecutive samples, a negative correlation between changes in the relative abundance of F. prausnitzii and f-calprotectin was observed ( R = 0.39; p = .009). Changes in C. leptum ( R = 0.18, p = .23) and number of copies of the BCoAT gene ( R = 0.12; p = .42) did not correlate with f-calprotectin. Conclusions: There was an inverse correlation between temporal changes in the relative abundance of F. prausnitzii , but not overall butyrate producing capacity, and changes in inflammatory activity in ileal Crohn’s disease. These findings indicate that F. prausnitzii may play a role in gut homeostasis, even though causality is still to be demonstrated.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Using cross correlations to calibrate lensing source redshift distributions: Improving cosmological constraints from upcoming weak lensing surveys

Cross correlations between the galaxy number density in a lensing source sample and that in an overlapping spectroscopic sample can in principle be used to calibrate the lensing source redshift distribution. In this paper, we study in detail to what extent this cross-correlation method can mitigate the loss of cosmological information in upcoming weak lensing surveys (combined with a cosmic microwave background prior) due to lack of knowledge of the source distribution. We consider a scenario where photometric redshifts are available and find that, unless the photometric redshift distribution p(z {sub ph}|z) is calibrated very accurately a priori (bias and scatter known to ∼0.002 for, e.g., EUCLID), the additional constraint on p(z {sub ph}|z) from the cross-correlation technique to a large extent restores the cosmological information originally lost due to the uncertainty in dn/dz(z). Considering only the gain in photo-z accuracy and not the additional cosmological information, enhancements of the dark energy figure of merit of up to a factor of four (40) can be achieved for a SuMIRe-like (EUCLID-like) combination of lensing and redshift surveys, where SuMIRe stands for Subaru Measurement of Images and Redshifts). However, the success of the method is strongly sensitive to our knowledge of the galaxy bias evolution in the source sample and we find that a percent level bias prior is needed to optimize the gains from the cross-correlation method (i.e., to approach the cosmology constraints attainable if the bias was known exactly).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Solute–solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: A molecular dynamics study

In this study, we have performed molecular dynamics simulations on a typical Al-based alloy Al 90 Sm 10 . The short-range and medium-range correlations of the system are reliably produced by ab initio calculations, whereas the long-range correlations are obtained with the assistance of a semi-empirical potential well-fitted to ab initio data. Our calculations show that a prepeak in the structure factor of this system emerges well above the melting temperature, and the intensity of the prepeak increases with increasing undercooling of the liquid. These results are in agreement with x-ray diffraction experiments. The interplay between the short-range order of the system originating from the large affinity between Al and Sm atoms, and the intrinsic repulsion between Sm atoms gives rise to a stronger correlation in the second peak than the first peak in the Sm–Sm partial pair correlation function (PPCF), which in turn produces the prepeak in the structure factor.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Correlation matrix renormalization theory in multi-band lattice systems

An appropriate treatment of electronic correlation effects plays an important role in accurate descriptions of physical and chemical properties of real materials. The recently proposed correlation matrix renormalization theory with sum rule correction (CMR) for studying correlated-electron materials has shown good performance in molecular systems and a periodic hydrogen chain in comparison with various quantum chemistry and quantum Monte Carlo calculations. Additionally, this work gives a detailed formulation and computational code implementation of CMR in multi-band periodic lattice systems. This lattice CMR ab initio theory is highly efficient, has no material specific adjustable parameters, and has no double counting issues faced by the hybrid approaches like LDA + U, DFT + DMFT and DFT + GA type theories. Benchmark studies on materials with s and p orbitals in this study show that CMR in its current implementation consistently performs well for these systems as the electron correlation increases from the bonding region to the bond breaking region.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Delamination imaging in composites using cross-correlation method by non-contact air-coupled Lamb waves

Abstract This paper presents a cross-correlation damage detection technique using damage scattered waves of all directions cross-correlate with the incident waves for delamination imaging in carbon fiber reinforced polymer (CFRP) composite plate. The presented imaging can not only detect the delamination but also precisely quantify the damage with locations and sizes. First, a CFRP composite sample with interlaminar delamination by inserting the Teflon layer is designed and manufactured in house using the hot-press machine. And a three-dimensional model of composite sample is simulated using the finite element method. Next, the cross-correlation imaging algorithm is introduced in detail, and the cross-correlation imaging proof-of-concept study is conducted with the simulated Lamb waves in the composite sample. Finally, a fully non-contact air-coupled transducer and scanning laser Doppler vibrometer system with a single-mode Lamb wave method is established to actuate and sense the interrogating Lamb waves in the structure. The imaging method is experimentally implemented for the one delamination and two delaminations imaging and quantification.

Instruments & Instrumentation↗
DOE OSTI2015

Parity-violating CMB correlators with non-decaying statistical anisotropy

We examine the effect induced on cosmological correlators by the simultaneous breaking of parity and of statistical isotropy. As an example of this, we compute the scalar-scalar, scalar-tensor, tensor-tensor and scalar-scalar-scalar cosmological correlators in presence of the coupling L = f(φ) ( − 1/4 F{sup 2} + γ/4 F ∼F ) between the inflaton φ and a vector field with vacuum expectation value A. For a suitably chosen function f, the energy in the vector field ρ{sub A} does not decay during inflation. This results in nearly scale-invariant signatures of broken statistical isotropy and parity. Specifically, we find that the scalar-scalar correlator of primordial curvature perturbations includes a quadrupolar anisotropy, P{sub ζ}(k) = P(k)[1+g{sub *}( k-circumflex ⋅Â){sup 2}], and a (angle-averaged) scalar bispectrum that is a linear combination of the first 3 Legendre polynomials, B{sub ζ}(k{sub 1}, k{sub 2}, k{sub 3}) = ∑{sub L} c{sub L} P{sub L} ( k-circumflex {sub 1} ⋅ k-circumflex {sub 2}) P(k{sub 1}) P(k{sub 2}) + 2 perms , with c{sub 0}:c{sub 1}:c{sub 2}=2-3:1 (c{sub 1}≠0 is a consequence of parity violation, corresponding to the constant 0γ ≠ ). The latter is one of the main results of this paper, which provides for the first time a clear example of an inflationary model where a non-negligible c{sub 1} contribution to the bispectrum is generated. The scalar-tensor and tensor-tensor correlators induce characteristic signatures in the Cosmic Microwave Background temperature anisotropies (T) and polarization (E/B modes); namely, non-diagonal contributions to (a{sub ℓ1m1}a{sup *}{sub ℓ2m2}), with |ℓ{sub 1} − ℓ{sub 2}| = 1 in TT, TE, EE and BB, and |ℓ{sub 1} − ℓ{sub 2}| = 2 in TB and EB. The latest CMB bounds on the scalar observables (g{sub *}, c{sub 0}, c{sub 1} and c{sub 2}), translate into the upper limit ρ{sub A} / ρ{sub φ} ∼< 10{sup −9} at 0γ=. We find that the upper limit on the vector energy density becomes much more stringent as γ grows.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

The cross correlation of the ABS and ACT maps

One of the most important checks for systematic errors in CMB studies is the cross correlation of maps made by independent experiments. In this study we report on the cross correlation between maps from the Atacama B-mode Search (ABS) and Atacama Cosmology Telescope (ACT) experiments in both temperature and polarization. These completely different measurements have a clear correlation with each other and with the Planck satellite in both the EE and TE spectra at ℓ<400 over the roughly 0110 deg 2 common to all three. The TB, EB, and BB cross spectra are consistent with noise. Exploiting such cross-correlations will be important for future experiments operating in Chile that aim to probe the 30<ℓ<8,000 range.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Cross-correlating radial peculiar velocities and CMB lensing convergence

We study, for the first time, the cross correlation between the angular distribution of radial peculiar velocities (PV) and the lensing convergence of cosmic microwave background (CMB) photons. We derive theoretical expectations for the signal and its covariance and assess its detectability with existing and forthcoming surveys. We find that such cross-correlations are expected to improve constraints on different gravitational models by partially breaking degeneracies with the matter density. We identify in the distance-scaling dispersion of the peculiar velocities the most relevant source of noise in the cross correlation. For this reason, we also study how the above picture changes assuming a redshift-independent scatter for the PV, obtained for example using a reconstruction technique. Our results show that the cross correlation might be detected in the near future combining PV measurements from DESI and the convergence map from CMB-S4. Using realistic direct PV measurements we predict a cumulative signal-to-noise ratio of approximately 3.8σ using data on angular scales 3 ≤ ℓ ≤ 200. For an idealized reconstructed peculiar velocity map extending up to redshift z = 0.15 and a smoothing scale of 4 Mpc h -1 we predict a cumulative signal-to-noise ratio of approximately 27σ from angular scales 3 ≤ ℓ ≤ 200. We conclude that currently reconstructed peculiar velocities have more constraining power than directly observed ones, even though they are more cosmological-model dependent.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Cosmic topology. Part IIa. Eigenmodes, correlation matrices, and detectability of orientable Euclidean manifolds

Abstract If the Universe has non-trivial spatial topology, observables depend on both the parameters of the spatial manifold and the position and orientation of the observer. In infinite Euclidean space, most cosmological observables arise from the amplitudes of Fourier modes of primordial scalar curvature perturbations. Topological boundary conditions replace the full set of Fourier modes with specific linear combinations of selected Fourier modes as the eigenmodes of the scalar Laplacian. We present formulas for eigenmodes in orientable Euclidean manifolds with the topologiesE 1 –E 6 ,E 11 ,E 12 ,E 16 , andE 18 that encompass the full range of manifold parameters and observer positions, generalizing previous treatments. Under the assumption that the amplitudes of primordial scalar curvature eigenmodes are independent random variables, for each topology we obtain the correlation matrices of Fourier-mode amplitudes (of scalar fields linearly related to the scalar curvature) and the correlation matrices of spherical-harmonic coefficients of such fields sampled on a sphere, such as the temperature of the cosmic microwave background (CMB). We evaluate the detectability of these correlations given the cosmic variance of the observed CMB sky. We find that topologies where the distance to our nearest clone is less than about 1.2 times the diameter of the last scattering surface of the CMB give a correlation signal that is larger than cosmic variance noise in the CMB. This implies that if cosmic topology is the explanation of large-angle anomalies in the CMB, then the distance to our nearest clone is not much larger than the diameter of the last scattering surface. We argue that the topological information is likely to be better preserved in three-dimensional data, such as will eventually be available from large-scale structure surveys.

Astronomy & Astrophysics↗
DOE OSTI2024

The star formation, dust, and abundance of galaxies with unWISE -CIB cross-correlations

Here, the cosmic infrared background (CIB) is the accumulated infrared (IR) radiation mainly from interstellar dust heated up by early stars. In this work, we measure the cross-correlation between galaxies from the unWISE catalog and the CIB maps from the Planck satellite to simultaneously constrain the cosmic star formation rate (SFR), dust spectral energy distribution (SED), and the halo occupation distribution (HOD). The unWISE galaxy catalog is divided into three tomographic bins centered at z ~ 0.6, 1.1, 1.5, and the CIB maps are at 353, 545, and 857 GHz. We measure the cross-correlations between these galaxy samples and CIB maps and get a 194σ signal within an angular scale 100 < ℓ < 2000, from which we constrain two CIB halo models from previous literature and one new model. The SFR, SED, and HOD model parameters are constrained consistently among the three models. Specifically, the dust temperature at z = 0 is constrained T 0 = $21.14^{+1.02}_{-1.34}$ K, which is slightly lower than T 0 = 24.4±1.9 K measured by the Planck collaboration. The halo mass that gives the most efficient star formation is around 10 11.79 $^{+0.73}_{-0.86}$ M ⊙ . From the model parameters, combined with the SFR density at z = 0 synthesized from multi-wavelength observations, we break the degeneracy between SED and SFR and recover the cosmic star formation history that is consistent with multi-wavelength surveys. We also constrain the graybody SED model in agreement with previous measurements from infrared flux stacking. From the HOD constraints, we derive an increasing trend of galaxy linear bias along redshifts that agrees with the results from cross- and auto-correlation with unWISE galaxies. This study indicates the power of using CIB-galaxy cross-correlation to study star formation, dust, and abundance of galaxies across cosmic time.

79 ASTRONOMY AND ASTROPHYSICS↗