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Results for “explicit 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.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level

We propose a wave function-based method for the decomposition of intermolecular interaction energies into chemically-intuitive components, isolating both mean-field- and explicit correlation-level contributions. We begin by solving the locally-projected self-consistent field for molecular interactions equations for a molecular complex, obtaining an intramolecularly polarized reference of self-consistently optimized, absolutely-localized molecular orbitals (ALMOs), determined with the constraint that each fragment MO be composed only of atomic basis functions belonging to its own fragment. As explicit inter-electronic correlation is integral to an accurate description of weak forces underlying intermolecular interaction potentials, namely, coordinated fluctuations in weakly interacting electronic densities, we add dynamical correlation to the ALMO polarized reference at the coupled-cluster singles and doubles level, accounting for explicit dispersion and charge-transfer effects, which map naturally onto the cluster operator. We demonstrate the stability of energy components with basis set extension, follow the hydrogen bond-breaking coordinate in the C{sub s}-symmetry water dimer, decompose the interaction energies of dispersion-bound rare gas dimers and other van der Waals complexes, and examine charge transfer-dominated donor-acceptor interactions in borane adducts. We compare our results with high-level calculations and experiment when possible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

X-ray Parametric Down Conversion at an XFEL

Understanding and harnessing X-ray quantum effects could open new frontiers in imaging and quantum optics. In this study, we measured the process of X-ray Parametric Down Conversion, where a single high-energy X-ray photon splits into two lower-energy photons. Using the SACLA X-ray Free Electron Laser in Japan at 9.83 keV, we found clear evidence that pairs of photons were produced along the energy-angle relationship that conserved both energy and momentum, as predicted for down-conversion, and consistent with quantum entanglement of X-ray photons. By matching specific photon pairs for energy and momentum conservation, we observe a signal rate of 1,250 pairs per hour, confirming that correlated photon pairs can be generated and observed in the absence of explicit time correlations. Our results show that with further refinement, the number of entangled photons produced per laser pulse could increase by an order of magnitude. This paves the way for demonstrating quantum-enhanced X-ray imaging, and confirmation of X-ray photon entanglement.

47 OTHER INSTRUMENTATION↗
NASA NTRS1989

The Shane Wirtanen counts - Observability of the galaxy correlation function

An explicit test of the ability of the galaxy two-point correlation function to be recovered from the Lick counts of galaxies (Shane and Wirtanen, 1967) is reported. High-fidelity simulations are created, starting with the distribution of galaxies in space. These distributions are projected onto a set of simulated Lick plates which are reduced to a uniform limiting magnitude with the method of Seldner et al. (1977). The simulated catalogs are then analyzed with the methods of Groth and Peebles (1977). The resulting correlation functions are found to reproduce accurately the correlation functions that were built in during the first step of the simulations.

Brown, Michael E.↗
DOE OSTI2026

Optimal binning of correlated measurements

Experimental measurements are commonly represented on a discrete grid, requiring a balance between granularity and statistical noise. Two strategies have traditionally been used to improve such representations: selecting an appropriate bin width to control discretization error and applying kernel-based smoothing to suppress fluctuations. Despite their shared goal, these approaches have largely developed independently, without a unified statistical description of how discretization and correlation jointly determine measurement precision. Here, we extend the discussion of optimal interval averaging to a correlation-aware setting by Gaussian process regression, which explicitly accounts for correlations among neighboring bins. Starting from first principles, we derive the mean-squared error of discretized measurements and obtain closed-form asymptotic expressions for the optimal bin width and correlation length. When recast in reduced variables, the theory reveals distinct universal scaling laws governing the error in the correlation-free and correlation-controlled regimes. Characterized by intrinsically smooth intensity profiles and counting-based statistics, neutron scattering measurements are well suited for demonstrating the enhanced error contraction enabled by inter-bin correlations. We show that such improvement is achievable over the experimentally accessible Q-range and across multiple instruments and material systems. These results show that explicitly accounting for correlations systematically reshapes the limits of precision in discretized, noise-limited measurements. More broadly, the framework provides a transferable statistical foundation for optimizing data representation, inference, and experimental design across the physical and data sciences.

Tung, Chi-Huan [ORNL] (ORCID:0000000221972074)↗
DOE OSTI2015

One-electron reduced density matrices of strongly correlated harmonium atoms

Explicit asymptotic expressions are derived for the reduced one-electron density matrices (the 1-matrices) of strongly correlated two- and three-electron harmonium atoms in the ground and first excited states. These expressions, which are valid at the limit of small confinement strength ω, yield electron densities and kinetic energies in agreement with the published values. In addition, they reveal the ω{sup 5/6} asymptotic scaling of the exchange components of the electron-electron repulsion energies that differs from the ω{sup 2/3} scaling of their Coulomb and correlation counterparts. The natural orbitals of the totally symmetric ground state of the two-electron harmonium atom are found to possess collective occupancies that follow a mixed power/Gaussian dependence on the angular momentum in variance with the simple power-law prediction of Hill’s asymptotics. Providing rigorous constraints on energies as functionals of 1-matrices, these results are expected to facilitate development of approximate implementations of the density matrix functional theory and ensure their proper description of strongly correlated systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

MIC-DP: A Scalable Correlation-Aware Differential Privacy Framework for High-Dimensional Data

Conventional differential privacy (DP) assumes record independence, limiting effectiveness on real-world datasets with temporal, spatial, or structural correlations. These dependencies undermine privacy guarantees and degrade utility in domains like healthcare, IoT, and smart city analytics. We propose Maximum Information Correlated Differential Privacy (MIC-DP), a novel framework that dynamically calibrates noise based on statistical dependencies. MIC-DP uses the Maximum Information Coefficient (MIC) to capture both linear and nonlinear correlations without explicit modeling, enabling adaptive sensitivity adjustment and improved privacy–utility trade-offs. Evaluations on healthcare (MIMIC), demographic (ACI), and synthetic datasets show that MIC-DP reduces mean absolute error (MAE) by up to 5.2% under strict privacy budgets (ϵ≤1), with aggregate utility improvements reaching 18% across datasets and evaluation metrics. MIC-DP provides formal (ϵ,δ)-privacy guarantees, scales efficiently with feature count, and supports deployment in moderate-scale, privacy-sensitive applications. Its tunable performance and runtime efficiency make MIC-DP suitable for privacy-sensitive applications where low-latency analytics and strong privacy guarantees must coexist. These results demonstrate MIC-DP’s effectiveness as a correlation-aware solution for practical DP.

Yang, Wenjun [Univ. of Washington, Tacoma, WA (Uni↗
DOE OSTI2018

Generic approach to access barriers in dehydrogenation reactions

The introduction of linear energy correlations, which explicitly relate adsorption energies of reaction intermediates and activation energies in heterogeneous catalysis, has proven to be a key component in the computational search for new and promising catalysts. A simple linear approach to estimate activation energies still requires a significant computational effort. To simplify this process and at the same time incorporate the need for enhanced complexity of reaction intermediates, we generalize a recently proposed approach that evaluates transition state energies based entirely on bond-order conservation arguments. Here, we show that similar variation of the local electronic structure along the reaction coordinate introduces a set of general functions that accurately defines the transition state energy and are transferable to other reactions with similar bonding nature. With such an approach, more complex reaction intermediates can be targeted with an insignificant increase in computational effort and without loss of accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Investigation of high-speed free shear flows using improved pressure-strain correlated Reynolds stress turbulence model

A high-speed shear layer is studied using compressibility corrected Reynolds stress turbulence model which employs newly developed model for pressure-strain correlation. MacCormack explicit prediction-corrector method is used for solving the governing equations and the turbulence transport equations. The stiffness arising due to source terms in the turbulence equations is handled by a semi-implicit numerical technique. Results obtained using the new model show a sharper reduction in growth rate with increasing convective Mach number. Some improvements were also noted in the prediction of the normalized streamwise stress and Reynolds shear stress. The computed results are in good agreement with the experimental data.

Tiwari, S. N.↗
DOE OSTI2021

Dijet impact factor in DIS at next-to-leading order in the Color Glass Condensate

In this work, we compute the next-to-leading order impact factor for inclusive dijet production in deeply inelastic electron-nucleus scattering at small x Bj . Our computation, performed in the framework of the Color Glass Condensate effective field theory, includes all real and virtual contributions in the gluon shock wave background of all-twist lightlike Wilson line correlators. We demonstrate explicitly that the rapidity evolution of these correlators, to leading logarithmic accuracy, is described by the JIMWLK Hamiltonian. When combined with the next-to-leading order JIMWLK Hamiltonian, our results for the impact factor improve the accuracy of the inclusive dijet cross-section to \( \mathcal{O} \) ( \( {\alpha}_s^2 \) ln( x f /x Bj )), where x f is a rapidity factorization scale. These results are an essential ingredient in assessing the discovery potential of inclusive dijets to uncover the physics of gluon saturation at the Electron-Ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

ON THE INADEQUACY OF N-POINT CORRELATION FUNCTIONS TO DESCRIBE NONLINEAR COSMOLOGICAL FIELDS: EXPLICIT EXAMPLES AND CONNECTION TO SIMULATIONS

Motivated by recent results on lognormal statistics showing that the moment hierarchy of a lognormal variable completely fails at capturing its information content in the large variance regime, in this work we discuss the inadequacy of the hierarchy of correlation functions to describe a correlated lognormal field, which provides a roughly accurate description of the nonlinear cosmological matter density field. We present families of fields having the same hierarchy of correlation functions than the lognormal field at all orders. This explicitly demonstrates the little studied though known fact that the correlation function hierarchy never provides a complete description of a lognormal field, and that it fails to capture information in the nonlinear regime, where other simple observables are left totally unconstrained. We discuss why perturbative, Edgeworth-like approaches to statistics in the nonlinear regime, common in cosmology, can never reproduce or predict that effect, and why it is, however, generic for tailed fields, hinting at a breakdown of the perturbation theory based on the field fluctuations. We make a rough but successful quantitative connection to N-body simulations results that showed that the spectrum of the log-density field carries more information than the spectrum of the field entering the nonlinear regime.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Gaussian process analysis of electron energy loss spectroscopy data: multivariate reconstruction and kernel control

Abstract Advances in hyperspectral imaging including electron energy loss spectroscopy bring forth the challenges of exploratory and physics-based analysis of multidimensional data sets. The multivariate linear unmixing methods generally explore similarities in the energy dimension, but ignore correlations in the spatial domain. At the same time, Gaussian process (GP) explicitly incorporate spatial correlations in the form of kernel functions but is computationally intensive. Here, we implement a GP method operating on the full spatial domain and reduced representations in the energy domain. In this multivariate GP, the information between the components is shared via a common spatial kernel structure, while allowing for variability in the relative noise magnitude or image morphology. We explore the role of kernel constraints on the quality of the reconstruction, and suggest an approach for estimating them from the experimental data. We further show that spatial information contained in higher-order components can be reconstructed and spatially localized.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Extended Brueckner-Hartree-Fock theory with pionic correlation in finite nuclei

Highlights: > We formulate a many-body theory with explicit treatment of tensor correlations. > The Hartree-Fock (HF) model space is extended to include 2-particle 2-hole states. > This extended HF equation has a structure of the Brueckner theory. > Single-particle states are obtained under the influence of the tensor correlation. > This framework is interpreted by the Feshbach projection method. - Abstract: We formulate a nuclear many-body theory with explicit treatment of the strong tensor correlation caused by the pion-exchange interaction. To do this, we have to extend the Hartree-Fock variational model space to include 2-particle 2-hole (2p-2h) states, which are able to handle the tensor correlation and to contain high momentum components originating from its pseudo-scalar nature of the pion. We take the variational principle of the total energy, and obtain equations of motion for the variational parameters as the Hartree-Fock single particle states and 2p-2h states. As for the short range repulsion, we use the unitary correlation operator method (UCOM) to express the short range correlation in the ground state wave function. We then arrive at an extended Hartree-Fock equation with the inclusion of the effect of the pion exchange and short range repulsive interactions. We find this extended Hartree-Fock equation has a structure of the Brueckner theory. Thus, we name the present theoretical framework as an extended Brueckner-Hartree-Fock (EBHF) theory. We compare the EBHF theory with the Feshbach projection method and the Brueckner-Hartree-Fock theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Effect of electron correlation on the electronic structure and spin-lattice coupling of high- T c cuprates: Quantum Monte Carlo calculations

Electron correlation effects are particularly strong in high-temperature superconducting materials. Devising an accurate description of these materials has long been a challenge, with these strong correlation effects historically being considered impossible or impractical to simulate computationally. Using quantum Monte Carlo techniques, we have explicitly simulated electron correlations in several cuprate materials from first principles. These simulations accurately reproduce many important physical quantities of these materials, including the interaction-induced gap and superexchange coupling between copper spins, with no additional parameters beyond fundamental constants. We further investigate the dimensionless spin-lattice coupling parameter in the parent materials, showing that it varies dramatically, between 0.1 and 1.0, depending on the interlayer. Furthermore, this result indicates that the lattice and magnetic degrees of freedom are not independent in these systems, which may have ramifications for the origin of superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

On the measurability of quantum correlation functions

The concept of correlation function is widely used in classical statistical mechanics to characterize how two or more variables depend on each other. In quantum mechanics, on the other hand, there are observables that cannot be measured at the same time; the so-called incompatible observables. This prospect imposes a limitation on the definition of a quantum analog for the correlation function in terms of a sequence of measurements. Here, based on the notion of sequential weak measurements, we circumvent this limitation by introducing a framework to measure general quantum correlation functions, in principle, independently of the state of the system and the operators involved. To illustrate, we propose an experimental configuration to obtain explicitly the quantum correlation function between two Pauli operators, in which the input state is an arbitrary mixed qubit state encoded on the polarization of photons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Cyber–Physical Correlation Effects in Defense Games for Large Discrete Infrastructures

In certain critical infrastructures, correlations between cyber and physical components can be exploited to launch strategic attacks, so that disruptions to one component may affect others and possibly the entire infrastructure. Such correlations must be explicitly taken into account in ensuring the survival of the infrastructure. For large discrete infrastructures characterized by the number of cyber and physical components, we characterize the cyber–physical interactions at two levels: (i) the cyber–physical failure correlation function specifies the conditional survival probability of the cyber sub-infrastructure given that of the physical sub-infrastructure (both specified by their marginal probabilities), and (ii) individual survival probabilities of both sub-infrastructures are characterized by first-order differential conditions expressed in terms of their multiplier functions. We formulate an abstract problem of ensuring the survival probability of a cyber–physical infrastructure with discrete components as a game between the provider and attacker, whose utility functions are composed of infrastructure survival probability terms and cost terms, both expressed in terms of the number of components attacked and reinforced. We derive Nash equilibrium conditions and sensitivity functions that highlight the dependence of infrastructure survival probability on cost terms, correlation functions, multiplier functions, and sub-infrastructure survival probabilities. We apply these analytical results to characterize the defense postures of simplified models of metro systems, cloud computing infrastructures, and smart power grids.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Ensemble Kalman Filter for Dynamic State Estimation of Power Grids Stochastically Driven by Time-correlated Mechanical Input Power

State and parameter estimation of power transmission networks is important for monitoring power grid operating conditions and analyzing transient stability. Wind power generation depends on fluctuating input power levels, which are correlated in time and contribute to uncertainty in turbine dynamical models. The ensemble Kalman filter (EnKF), a standard state estimation technique, uses a deterministic forecast and does not explicitly model time-correlated noise in parameters such as mechanical input power. However, this uncertainty affects the probability of fault-induced transient instability and increased prediction bias. Here a novel approach is to model input power noise with time-correlated stochastic fluctuations, and integrate them with the network dynamics during the forecast. While the EnKF has been used to calibrate constant parameters in turbine dynamical models, the calibration of a statistical model for a time-correlated parameter has not been investigated. In this study, twin experiments on a standard transmission network test case are used to validate our time-correlated noise model framework for state estimation of unsteady operating conditions and transient stability analysis, and a methodology is proposed for the inference of the mechanical input power time-correlation length parameter using time-series data from PMUs monitoring power dynamics at generator buses.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2014

On path-dependence of the QCD correlation functions

Gauge-invariant hadronic and vacuum correlation functions in QCD contain the systems of Wilson lines and loops having complicated geometrical structure. Path-dependence propagates, therefore, into such important properties of the quantum correlators as the renormalization-group behaviour, light-cone peculiarities, evolution, etc. In the present paper, I briefly overview several instructive examples of the manifestations of the structure of paths in the hadronic and vacuum correlation functions with explicit transverse momentum/distance dependence. In particular, the transverse-momentum dependent (TMD) parton densities and the skewed jet quenching parameter in Euclidean and Minkowski space-time are addressed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗