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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Taming the virtual space for incremental full configuration interaction

Incremental full configuration interaction (iFCI) closely approximates the FCI limit with polynomial cost through a many-body expansion of the correlation energy, providing highly accurate total energies within a given basis set. To extend iFCI beyond previous basis set limitations, this work introduces a novel natural orbital (NO) screening approach, incremental NO full configuration interaction (iNO-FCI). By consideration of the importance of virtual orbital selection in the convergence of iFCI, iNO-FCI maximizes the consistency between orbitals selected for each correlated body. iNO-FCI employs a principle of cancellation of errors and ensures that the same set of virtual NOs is used for interdependent terms. Here, this strategy significantly reduces computational cost without compromising precision. Computational savings of up to 95% are demonstrated, allowing access to larger basis sets that were previously computationally prohibitive. iNO-FCI is herein introduced and benchmarked for several difficult test cases involving double-bond dissociation, biradical systems, conjugated π systems, and the spin gap of a Cu-based transition metal complex.

Correlation energy↗
NASA NTRSDate not supplied

Calibration of Landsat 8 Aquatic Reflectance Band Data to Spatial Variations in Chlorophyll a, Suspended Sediment, N, and P in Coastal Estuaries of Southern Louisiana

Nutrient enrichment of coastal estuaries is a proven causal agent of harmful algal blooms, fish kills, and hypoxic zones. To enable regional mapping in coastal estuaries of southern Louisiana of Chlorophyll a, suspended sediment, N, and P concentrations, monthly water sample data collected at over 30 stations along a 129 km transect in the Barataria Basin by Turner et al. (2019) were correlated with Landsat 8 aquatic reflectance (ar) band 3 and 4 image data (2013-2016). Results showed significant non-linear correlations (R2 > 0.2) of Landsat ar band 4 values with measured concentrations of Chlorophyll a, total suspended sediment, N, and P. The strongest correlations were revealed between Landsat ar band 4 reflectances and total P concentrations, periodically at R2 values > 0.6. Landsat ar band images revealed detailed variations in total N and P concentrations that were consistent with the measured nutrient declines associated with dilution of freshwater as sampling locations progressed toward more coastal saline waters. Regional map images of ar band 4 in 2019 and 2020 confirmed that recent openings of Bonnet Carre Spillway could have resulted in damage to oyster beds in the brackish Gulf waters near Lake Borgne and the Mississippi River Delta, possibly due to reduced salinity levels and enhanced sediment deposition.

Calibration↗
DOE OSTI2026

Rapidity-dependent spin decomposition of the nucleon

We revisit the two-dimensional Fourier transform of generalized parton distributions (GPDs) at nonzero skewness. At 𝜂 = 0 it reduces to the standard impact-parameter density, while at 𝜂 ≠ 0 it is an off-forward amplitude that we interpret as a genuine parton–nucleon correlation. Its overall strength (the transverse-plane integral of the density) is fixed by the GPD at the kinematic point 𝑡 =−𝑐 𝜂 =−4⁢𝜂 2 ⁢𝑚$^{2}_{𝑁}$/(1 − 𝜂 2 ) and decreases monotonically with the rapidity gap Δ⁢𝑦 = ln⁡[(1+𝜂)/(1−𝜂)] = 2 artanh⁡(𝜂). This rapidity dependence implies rapidity-modified Ji identities that connect helicity, orbital, and total angular momenta of the correlation in closed form. To quantify these effects, we construct leading-twist quark and gluon GPDs in a string-based conformal framework: conformal moments are parametrized by linear open- and closed-string Regge trajectories with slopes constrained by parton distribution functions (PDFs), hadron/glueball spectroscopy, and form-factor data, and GPDs are reconstructed over the full (𝑥,𝜂,𝑡) domain by Mellin-Barnes inversion with next-to-leading order evolution. We find qualitative agreement (and fair quantitative agreement within quoted uncertainties) for several moments and selected nonsinglet 𝑥-space channels at 𝜇 = 2 GeV when compared with lattice QCD, while we also identify channels with visible tension and discuss likely sources (PDF priors and 𝑡-slope systematics).

Gauge-gravity dualities↗
NASA NTRS1994

A measurement of the medium-scale anisotropy in the cosmic microwave background radiation

Observations from the first flight of the Medium Scale Anisotropy Measurement (MSAM) are analyzed to place limits on Gaussian fluctuations in the cosmic microwave background radiation (CMBR). This instrument chops a 30 min beam in a three-position pattern with a throw of +/- 40 min; the resulting data is analyzed in statistically independent single- and double-difference sets. We observe in four spectral channels at 5.6, 9.0, 16.5, and 22.5/cm, allowing the separation of interstellar dust emission from CMBR fluctuations. The dust component is correlated with the IRAS 100 micron map. The CMBR component has two regions where the signature of an unresolved source is seen. Rejecting these two source regions, we obtain a detection of fluctuations which match CMBR in our spectral bands of 0.6 x 10(exp -5) is less than Delta (T)/T is less than 2.2 x 10(exp -5) (90% CL interval) for total rms Gaussian fluctuations with correlation angle 0.5 deg, using the single-difference demodulation. Fore the double difference demodulation, the result is 1.1 x 10(exp -5) is less than Delta(T)/T is less than 3.1 x 10(exp -5) (90% CL interval) at a correlation angle of 0.3 deg.

Cheng, E. S.↗
DOE OSTI2018

Importance of treating correlations in the uncertainty quantification of radiation damage metrics - 25461

The radiation effects community embraces the importance of quantifying uncertainty in model predictions and the importance of propagating this uncertainty into the integral metrics used to validate models, but they are not always aware of the importance of addressing the energy- and reaction-dependent correlations in the underlying uncertainty contributors. This paper presents a rigorous high-fidelity Total Monte Carlo approach that addresses the correlation in the underlying uncertainty components and quantifies the role of both energy and reaction-dependent correlations in a sample application that addresses the damage metrics relevant to silicon semiconductors. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2026

Ab initio calculation of atomic solid hydrogen phases based on Gutzwiller many-body wave functions

We apply two ab initio many-body methods based on Gutzwiller wave functions, i.e., correlation matrix renormalization theory (CMRT) and Gutzwiller conjugate gradient minimization (GCGM), to the study of crystalline phases of atomic hydrogen. Both methods avoid empirical Hubbard U parameters and are free from double-counting issues. CMRT employs a Gutzwiller-type approximation that enables efficient calculations, while GCGM goes beyond this approximation to achieve higher accuracy at higher computational cost. By benchmarking against available quantum Monte Carlo (QMC) results, we demonstrate that while both methods are more accurate than the widely used density-functional theory, GCGM systematically captures additional correlation energy missing in CMRT, leading to significantly improved total energy predictions. We also show that by including the correlation energy Ec from local density approximation in the CMRT calculation, CMRT + E c produces energy in better agreement with the QMC results in these hydrogen lattice systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1972

Turbulent properties of a compressible boundary layer.

Turbulent shear-stress, eddy-viscosity, mixing-length, heat-flux and Prandtl number distributions across a hypersonic turbulent boundary layer have been determined from the 'time-averaged' conservation equations using experimental mean profile data obtained at several streamwise locations in a fully developed turbulent boundary layer with negligible pressure gradient. The eddy-viscosity, mixing-length and Prandtl number results show general agreement with previous incompressible and adiabatic compressible correlations. However, when the turbulent Prandtl number is defined using total enthalpy as opposed to static enthalpy no clear correlation of the results in the outer portion of the boundary layer could be obtained.

Horstman, C. C.↗
DOE OSTI2026

Soil nutrients affect biomass allocation at the individual tree level in Populus_deltoides

The allocation of carbon (C) to tree roots has implication for forest productivity and soil C storage. Here, we elucidated the factors affecting absolute and relative production of resource-acquiring absorptive fine roots (AFR) and other tree organs. We assessed soil properties, leaf (Leaves), stem and branch (Stem-Br), coarse root (CR), transport fine root (TFR), and AFR biomass, production, and allocation and leaf litterfall and AFR and TFR turnover for 12 trees in a youngPopulus deltoides plantation. On a biomass basis, standing crop of AFRs was significantly related to that of TFRs, but both were independent of biomass of leaves, CRs and Stem-Brs. Production (standing crop + turnover) as a proportion of total biomass (allocation) highlighted significant relationships between AFR%, TFR%, and tree and soil characteristics. AFR% and TFR% were negatively correlated with Stem-Br%, Leaf%, and total tree production. Spatial variation in soil nutrient gradients altered allocation withinP. deltoides.AFR% and TFR% were negatively correlated with CEC, N, and Ca but positively correlated with soil P, Fe, and Na. Stem-Br% was positively correlated with CEC and soil N but negatively correlated with P. AFR and TFR growth and death are tightly coupled at the individual tree level. AFR allocation, but not standing biomass, is highly correlated with allocation to leaves, suggesting tight regulation of the growth of these two resource-acquiring organs. Lower soil N and Ca increased allocation to AFRs at the cost of leaves, whereas allocation to AFRs and leaves increased with soil P. Such changes in response to soil P may control whole-tree production in the current study.

Biomass allocation↗
DOE OSTI2018

What Can Charcoal Reflectance Tell Us About Energy Release in Wildfires and the Properties of Pyrogenic Carbon?

Here, we explore how charcoal formation under different heating regimes and circumstances leads to chars of different physical properties. In order to do this, we have undertaken (1) carefully controlled laboratory experiments that replicate the different heating regimes that might be experienced during a wildfire and (2) two experimental wildfires where heat variations were monitored across the burn from which resulting charcoal has been studied. The charcoal properties were assessed using charcoal reflectance that measures the light reflected back from the charcoals structure and which links to changes in its structural properties. We find that increased total heat released during combustion positively correlates with increased charcoal reflectance and that this is evidenced from both our laboratory experiments and experimental wildfires. Charcoals that related to lower total heat release were found to have more lignin remaining than those subjected to greater heating indicating that charcoals formed in lower energy regimes are likely to be more susceptible to post-fire degradation. We conclude that charcoal reflectance may make a useful metric with which to determine the distribution of energy delivery across a burned area and that this may be utilized to inform both variations in fire severity and enable the prediction of long-term C budgeting for different types of wildfire.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Photo-z outlier self-calibration in weak lensing surveys

Calibrating photometric redshift errors in weak lensing surveys with external data is extremely challenging. In this work, we show that both Gaussian and outlier photo-z parameters can be self-calibrated from the data alone. This comes at no cost for the neutrino masses, curvature and dark energy equation of state w0, but with a 65% degradation when both w0 and wa are varied. We perform a realistic forecast for the Vera Rubin Observatory (VRO) Legacy Survey of Space and Time (LSST) 3× 2 analysis, combining cosmic shear, projected galaxy clustering and galaxy - galaxy lensing. We confirm the importance of marginalizing over photo-z outliers. We examine a subset of internal cross-correlations, dubbed "null correlations", which are usually ignored in 3× 2 analyses. Despite contributing only ~ 10% of the total signal-to-noise, these null correlations improve the constraints on photo-z parameters by up to an order of magnitude. Using the same galaxy sample as sources and lenses dramatically improves the photo-z uncertainties too. Together, these methods add robustness to any claim of detected new Physics, and reduce the statistical errors on cosmology by 15% and 10% respectively. Finally, including CMB lensing from an experiment like Simons Observatory or CMB-S4 improves the cosmological and photo-z posterior constraints by about 10%, and further improves the robustness to systematics. To give intuition on the Fisher forecasts, we examine in detail several toy models that explain the origin of the photo-z self-calibration. Our Fisher code LaSSI (Large-Scale Structure Information), which includes the effect of Gaussian and outlier photo-z, shear multiplicative bias, linear galaxy bias, and extensions to LCDM, is publicly available at \href{https://github.com/EmmanuelSchaan/LaSSI}{https://github.com/EmmanuelSchaan/LaSSI}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Role of Coulomb interaction in the phase formation of fcc Ce: Correlation matrix renormalization theory

The effect of electronic Coulomb interaction on the phase formation of fcc Ce lattice is investigated by full ab initio calculations without adjustable Coulomb U and J parameters using the Gutzwiller wavefunction-based correlation matrix renormalization theory (CMRT). Its total energy and pressure as a function of volume agree reasonably well with existing DFT+Gutzwiller calculations and experiments, indicating correct capture of electronic correlation and screening effects within the CMRT formalism. Here, a stable phase is found in line with the experimental α-Ce phase, and a lurking phase is identified supposedly linked with the experimental γ-Ce phase. A criterion based on the local 4f electron charge fluctuation is introduced to confirm the distinct electronic correlation natures of both phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1975

Band models and correlations for infrared radiation

Absorption of infrared radiation by various line and band models are briefly reviewed. Narrow band model relations for absorptance are used to develop 'exact' formulations for total absorption by four wide band models. Application of a wide band model to a particular gas largely depends upon the spectroscopic characteristic of the absorbing-emitting molecule. Seven continuous correlations for the absorption of a wide band model are presented and each one of these is compared with the exact (numerical) solutions of the wide band models. Comparison of these results indicate the validity of a correlation for a particular radiative transfer application. In radiative transfer analyses, use of continuous correlations for total band absorptance provides flexibilities in various mathematical operations.

Tiwari, S. N.↗
NASA NTRS1976

Correlation of chlorophyll, suspended matter, and related parameters of waters in the lower Chesapeake Bay area to LANDSAT-1 imagery

The author has identified the following significant results. An effort to relate water parameters of the lower Chesapeake Bay area to multispectral scanner images of LANDSAT 1 has shown that some spectral bands can be correlated to water parameters, and has demonstrated the feasibility of synoptic mapping of estuaries by satellite. Bands 5 and 6 were shown to be useful for monitoring total particles. Band 5 showed high correlation with suspended sediment concentration. Attenuation coefficients monitored continuously by ship along three baselines were cross correlated with radiance values on three days. Improved correlations resulted when tidal conditions were taken into consideration. A contouring program was developed to display sediment variation in the lower Chesapeake Bay from the MSS bands.

Fleischer, P.↗
NASA NTRS1991

C IV line profile correlations in NGC 4151

Novel correlations are presented between the peak emission of the two components of the strong UV resonance line C IV in the Seyfert 1 galaxy NGC 4151 and the total luminosity of the line. These correlations are distinctly different for the red and the blue peaks of the double-peaked C IV profile, implying that the physical parameters involved in their formation are quite different. The behavior of the red component appears more in accordance with the behavior of lines observed in other objects, while that of the blue peak appears more directly and strongly related to C IV luminosity and shows greater sensitivity to C IV flux changes. These findings imply the existence of specific, hitherto unknown, underlying physical processes.

Fahey, R. P.↗
NASA NTRS2006

Spatial Correlation Function of the Chandra Selected Active Galactic Nuclei

We present the spatial correlation function analysis of non-stellar X-ray point sources in the Chandra Large Area Synoptic X-ray Survey of Lockman Hole Northwest (CLASXS). Our 9 ACIS-I fields cover a contiguous solid angle of 0.4 deg(exp 2) and reach a depth of 3 x 10(exp -15) erg/square cm/s in the 2-8 keV band. We supplement our analysis with data from the Chandra Deep Field North (CDFN). The addition of this field allows better probe of the correlation function at small scales. A total of 233 and 252 sources with spectroscopic information are used in the study of the CLASXS and CDFN fields respectively. We calculate both redshift-space and projected correlation functions in co-moving coordinates, averaged over the redshift range of 0.1 < z < 3.0, for both CLASXS and CDFN fields for a standard cosmology with Omega(sub Lambda) = 0.73,Omega(sub M) = 0.27, and h = 0.71 (H(sub 0) = 100h km/s Mpc(exp -1). The correlation function for the CLASXS field over scales of 3 Mpc< s < 200 Mpc can be modeled as a power-law of the form xi(s) = (S/SO)(exp - gamma), with gamma = 1.6(sup +0.4 sub -0.3) and S(sub o) = 8.0(sup +.14 sub -1.5) Mpc. The redshift-space correlation function for CDFN on scales of 1 Mpc< s < 100 Mpc is found to have a similar correlation length so = 8.55(sup +0.74 sub -0.74) Mpc, but a shallower slope (gamma = 1.3 +/- 0.1). The real-space correlation functions derived from the projected correlation functions, are found to be tau(sub 0 = 8.1(sup +1.2 sub -2.2) Mpc, and gamma = 2.1 +/- 0.5 for the CLASXS field, and tau(sub 0) = 5.8(sup +.1.0 sub -1.5) Mpc, gamma = 1.38(sup +0.12 sub -0.14 for the CDFN field. By comparing the real- and redshift-space correlation functions in the combined CLASXS and CDFN samples, we are able to estimate the redshift distortion parameter Beta = 0.4 +/- 0.2 at an effective redshift z = 0.94. We compare the correlation functions for hard and soft spectra sources in the CLASXS field and find no significant difference between the two groups. We have also found that the correlation between X-ray luminosity and clustering amplitude is weak, which, however, is fully consistent with the expectation using the simplest relations between X-ray luminosity, black hole mass, and dark halo mass. We study the evolution of the AGN clustering by dividing the samples into 4 redshift bins over 0.1 Mpc< z <3.0 Mpc. We find a very mild evolution in the clustering amplitude, which show the same evolution trend found in optically selected quasars in the 2dF survey. We estimate the evolution of the bias, and find that the bias increases rapidly with redshift (b(z = 0.45) = 0.95 +/- 0.15 and b(z = 2.07) = 3.03 +/- 0.83): The typical mass of the dark matter halo derived from the bias estimates show little change with redshift. The average halo mass is found to be log (M(sub halo)/M(sun))approximates 12.1. Subject headings: cosmology: observations - large-scale structure of the universe - x-rays: diffuse background - galaxies: nuclei

Yang, Y.↗
DOE OSTI2021

Simulation of hardened cement degradation and estimation of uncertainty in predicted failure times with peridynamics

Modeling the degradation of cement-based infrastructure due to aqueous environmental conditions continues to be a challenge. In order to develop a capability to predict concrete infrastructure failure due to chemical degradation, here we created a chemomechanical model of the effects of long-term water exposure on cement paste. The model couples the mechanical static equilibrium balance with reactive–diffusive transport and incorporates fracture and failure via peridynamics (a meshless simulation method). The model includes fundamental aspects of degradation of ordinary Portland cement (OPC) paste, including the observed softening, reduced toughness, and shrinkage of the cement paste, and increased reactivity and transport with water induced degradation. This version of the model focuses on the first stage of cement paste decalcification, the dissolution of portlandite. Given unknowns in the cement paste degradation process and the cost of uncertainty quantification (UQ), we adopt a minimally complex model in two dimensions (2D) in order to perform sensitivity analysis and UQ. We calibrate the model to existing experimental data using simulations of common tests such as flexure, compression and diffusion. Then we calculate the global sensitivity and uncertainty of predicted failure times based on variation of eleven unique and fundamental material properties. We observed particularly strong sensitivities to the diffusion coefficient, the reaction rate, and the shrinkage with degradation. Also, the predicted time of first fracture is highly correlated with the time to total failure in compression, which implies fracture can indicate impending degradation induced failure; however, the distributions of the two events overlap so the lead time may be minimal. Extension of the model to include the multiple reactions that describe complete degradation, viscous relaxation, post-peak load mechanisms, and to three dimensions to explore the interactions of complex fracture patterns evoked by more realistic geometry is straightforward and ongoing.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Probing Hydrogen-Bonding Interactions of Water Molecules Adsorbed on Silica, Sodium Calcium Silicate, and Calcium Aluminosilicate Glasses

Vibrational sum frequency generation (SFG) spectroscopy was used to study how hydrogen bonding interactions of physisorbed water layers vary with the glass composition and surface condition. Three different glass materials were used: amorphous silica (fused quartz), sodium calcium silicate (also called soda lime silica), and calcium aluminosilicate (boron-/fluorine-free E-glass). Two different surface conditions were compared: (i) a mechanically polished, fire-polished, and then annealed surface and (ii) an acid-leached surface (pH 1, 90 °C, 24 h). Compositional and structural information obtained by X-ray photoelectron spectroscopy, spectroscopic ellipsometry, and attenuated total reflection infrared spectroscopy were correlated with SFG spectral features. The temperature dependence of SFG spectral features revealed that regardless of the glass composition, the glass surface is free of physisorbed water at 250 °C, and during cooling in ambient air, it starts absorbing water at a temperature corresponding to a relative humidity of 1–2%. Humidity-controlled SFG measurements at room temperature showed that the hydrogen bonding interactions of water physisorbed on the glass surface cleaned with UV/O 3 are quite different depending on the glass composition and surface preparation history. This finding will be useful in understanding how surface properties of different glasses are altered by humidity in ambient air.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Uncertainty Quantification of Extratropical Forest Biomass in CMIP5 Models over the Northern Hemisphere

Abstract Simplified representations of processes influencing forest biomass in Earth system models (ESMs) contribute to large uncertainty in projections. We evaluate forest biomass from eight ESMs outputs archived in the Coupled Model Intercomparison Project Phase 5 (CMIP5) using the biomass data synthesized from radar remote sensing and ground-based observations across northern extratropical latitudes. ESMs exhibit large biases in the forest distribution, forest fraction, and mass of carbon pools that contribute to uncertainty in forest total biomass (biases range from −20 Pg C to 135 Pg C). Forest total biomass is primarily positively correlated with precipitation variations, with surface temperature becoming equally important at higher latitudes, in both simulations and observations. Relatively small differences in forest biomass between the pre-industrial period and the contemporary period indicate uncertainties in forest biomass were introduced in the pre-industrial model equilibration (spin-up), suggesting parametric or structural model differences are a larger source of uncertainty than differences in transient responses. Our findings emphasize the importance of improved (1) models of carbon allocation to biomass compartments, (2) distribution of vegetation types in models, and (3) reproduction of pre-industrial vegetation conditions, in order to reduce the uncertainty in forest biomass simulated by ESMs.

54 ENVIRONMENTAL SCIENCES↗