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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Gravitational memory and soft theorems: The local perspective

In general relativity, gravitational memory describes the lasting change in the separation and relative velocity of freely falling detectors after the passage of gravitational waves (GWs). In this paper, we elucidate the relation between Bondi-Metzner-Sachs transformations at future null infinity and the description of gravitational memory in local synchronous coordinates, commonly used in GW detectors like LISA. We show that gravitational memory corresponds to large residual diffeomorphisms in this gauge, such as volume-preserving spatial rescalings. We reproduce the associated soft theorems for scattering amplitudes. Finally, we derive novel soft theorems for equal-time (in-in) correlation functions, which are recognized as the flat space analogues of inflationary consistency relations with a soft tensor mode. Furthermore, these relations provide a pathway toward uncovering deeper connections between gravitational memory and cosmological correlators.

General relativity↗
DOE OSTI2016

Structural and Electronic Effects on the Properties of Fe 2 (dobdc) upon Oxidation with N 2 O

Here, we report electronic, vibrational, and magnetic properties, together with their structural dependences, for the metal–organic framework Fe 2 (dobdc) (dobdc 4 – = 2,5-dioxido-1,4-benzenedicarboxylate) and its derivatives, Fe 2 (O) 2 (dobdc) and Fe 2 (OH) 2 (dobdc)—species arising in the previously proposed mechanism for the oxidation of ethane to ethanol using N 2 O as an oxidant. Magnetic susceptibility measurements reported for Fe 2 (dobdc) in an earlier study and reported in the current study for Fe II 0.26 [Fe III (OH)] 1.74 (dobdc)(DMF) 0.15 (THF) 0.22 , which is more simply referred to as Fe 2 (OH) 2 (dobdc), were used to confirm the computational results. Theory was also compared to experiment for infrared spectra and X-ray powder diffraction structures. Structural and magnetic properties were computed by using Kohn-Sham density functional theory both with periodic boundary conditions and with cluster models. In addition, we studied the effects of different treatments of the exchange interactions on the magnetic coupling parameters by comparing several approaches to the exchange-correlation functional: generalized gradient approximation (GGA), GGA with empirical Coulomb and exchange integrals for 3d electrons (the GGA+U method), nonseparable gradient approximation with empirical Coulomb and exchange integrals for 3d electrons (GAM+U), hybrid GGA, meta-GGA, and hybrid meta- GGA. We found the coupling between the metal centers to be ferromagnetic in the case of Fe 2 (dobdc) and antiferromagnetic in the cases of Fe 2 (O) 2 (dobdc) and Fe 2 (OH) 2 (dobdc). The shift in magnetic coupling behavior correlates with the changing electronic structure of the framework, which derives from both structural and electronic changes that occur upon metal oxidation and addition of the charge-balancing oxo and hydroxo ligands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional

We carried out first-principles simulations of liquid water under ambient conditions using a dielectric-dependent hybrid functional, where the fraction of exact exchange is set equal to the inverse of the high-frequency dielectric constant of the liquid. We found excellent agreement with experiment for the oxygen oxygen partial correlation function at the experimental equilibrium density and 311 +/- 3 K. Other structural and dynamical properties, such as the diffusion coefficient, molecular dipole moments, and vibrational spectra, are also in good agreement with experiment. Our results, together with previous findings on electronic properties of the liquid with the same functional, show that the dielectric-dependent hybrid functional accurately describes both the structural and electronic properties of liquid water.

Gaiduk, Alex P.↗
DOE OSTI2024

X-ray Thomson scattering absolute intensity from the f-sum rule in the imaginary-time domain

We present a formally exact and simulation-free approach for the normalization of X-ray Thomson scattering (XRTS) spectra based on the f-sum rule of the imaginary-time correlation function (ITCF). Our method works for any degree of collectivity, over a broad range of temperatures, and is applicable even in nonequilibrium situations. In addition to giving us model-free access to electronic correlations, this new approach opens up the intriguing possibility to extract a plethora of physical properties from the ITCF based on XRTS experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Geometrical picture of the electron–electron correlation at the large- D limit

In electronic structure calculations, the correlation energy is defined as the difference between the mean field and the exact solution of the non relativistic Schrödinger equation. Such an error in the different calculations is not directly observable as there is no simple quantum mechanical operator, apart from correlation functions, that correspond to such quantity. Here, we use the dimensional scaling approach, in which the electrons are localized at the large-dimensional scaled space, to describe a geometric picture of the electronic correlation. Both, the mean field, and the exact solutions at the large-D limit have distinct geometries. Thus, the difference might be used to describe the correlation effect. Moreover, correlations can be also described and quantified by the entanglement between the electrons, which is a strong correlation without a classical analog. Entanglement is directly observable and it is one of the most striking properties of quantum mechanics and bounded by the area law for local gapped Hamiltonians of interacting many-body systems. This study opens up the possibility of presenting a geometrical picture of the electron–electron correlations and might give a bound on the correlation energy. Furthermore, the results at the large-D limit and at D = 3 indicate the feasibility of using the geometrical picture to get a bound on the electron–electron correlations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Synthetic diagnostic for the beam emission spectroscopy diagnostic using a full optical integration

The beam emission spectroscopy (BES) diagnostic is used to measure fluctuations of electron density in the edge and core of fusion plasmas, and is a key in understanding turbulence in a plasma reactor. A synthetic BES diagnostic for the turbulence simulation code XGC1 has been developed using a realistic neutral beam model and an optical system easily adaptable to different kinds of tokamaks. The beam is modeled using multiple beam energy components, each one with a fraction of the total energy and their own mass and energy (mono-energetic components). The optical system consists of a lens focusing a bundle of optical fibers and resulting in a 2D measurement. The synthetic diagnostic gives similar correlation functions and behaviour of the turbulences than the usual methods that do not take into account the full 3D optical effects. The results, based on a simulation of XGC1, contain an analysis of the correlation (in space and time), a comparison of different approximations possible and their importance in accurately modeling the BES diagnostic.

Physics↗
NASA NTRS1976

Emissivity of half-space random media

Scattering of electromagnetic waves by a half-space random medium with three-dimensional correlation functions is studied with the Born approximation. The emissivity is calculated from a simple integral and is illustrated for various cases. The results are valid over a wavelength range smaller or larger than the correlation lengths.

Tsang, L.↗
DOE OSTI2018

Toward initial conditions of conserved charges. Part I. Spatial correlations of quarks and antiquarks

In this work, we study the spatial correlations among quarks and antiquarks produced at mid-rapidity by gluon pair production in the color glass condensate framework. This paper is the first part of a series in which we calculate a complete set of quark/quark, quark/antiquark, and antiquark/antiquark spatial correlation functions in heavy-light ion collisions, with the goal of incorporating their conserved charges into the initial conditions of hydrodynamics. The physical mechanisms captured in this calculation include geometric, entanglement, and interaction-mediated correlations. In this first paper, we construct the building blocks for the correlations arising from single- and double-pair production, studying in detail the single-pair case and the general features of the double-pair case. We find a rich correlation structure in transverse coordinate space, with different mechanisms dominating over different length scales, and we present explicit results for the quark-antiquark correlations in the single-pair production regime. We reserve a detailed discussion of the double-pair production regime for the next paper in this sequence.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Reproducibility in G 0 W 0 calculations for solids

Ab initio many-body perturbation theory within the GW approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach, Kohn–Sham eigenenergies, generated from a DFT calculation with a strategically-chosen exchange–correlation functional “starting point”, are used to construct G and W, and then perturbatively corrected by the resultant GW self-energy. In practice, there are several ways to construct the GW self-energy, and these can lead to variations in predicted quasiparticle energies. For example, for ZnO and TiO 2 , the GW fundamental gaps reported in the literature can vary by more than 1 eV depending on the GW code used. In this work, we calculate and analyze GW quasiparticle (QP) energies of these and other systems with three different GW codes: BERKELEYGW, ABINIT and YAMBO. Through a systematic analysis of the GW implementation of these three codes, we identify the primary origin of major discrepancies between codes reported in prior literature to be the different implementations the Coulomb divergence in the Fock exchange term and the frequency integration scheme of the GW self-energy. We then eliminate these discrepancies by using common numerical methods and algorithms, demonstrating that the same quasiparticle energies for a given material can be obtained with different codes, within numerical differences ascribable to the technical details of the underling implementations. This work will be important for users and developers in assessing the precision of future GW applications and methods.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Lattice QCD Benchmark of Proton Helicity and Flavor-Dependent Unpolarized Transverse Momentum-Dependent Parton Distribution Functions at Physical Quark Masses

We present the first lattice QCD calculations of the isovector helicity transverse momentum-dependent parton distribution function (TMDPDF) and the flavor-dependent unpolarized TMDPDFs for up and down quarks in the proton. Our computations utilize domain-wall fermion discretization with physical quark masses. Employing Coulomb-gauge-fixed quark correlation functions within the large-momentum effective theory framework, we access nonperturbative transverse quark separations 𝑏 𝑇 up to approximately 1 fm, corresponding to transverse momenta as low as 200 MeV. Based on the quasi-TMD factorization theorem, we construct renormalization-group–invariant ratios that are equal to the corresponding light-cone TMDPDF ratios. At moderate 𝑥, our results reveal that the isovector helicity and unpolarized TMDPDFs exhibit nearly identical transverse structure up to a normalization factor, and the unpolarized distributions display only mild flavor dependence. These findings not only support key trends observed in recent global analyses but also provide robust, nonperturbative constraints that can distinguish between different parameterizations. This Letter establishes a first-principles benchmark for TMDPDFs, offering valuable input for ongoing and future experimental efforts to map the proton’s three-dimensional structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1987

Spatial correlations in multifractals

Spatial correlations within multifractals or fractal measures are considered. It is shown how scaling dimensions can be used to predict scaling laws for spatial correlation functions. It is concluded that the overlaid singularity picture does not provide an adequate description of the spatial properties of multifractals, and that blob concepts seem to provide a much more suitable description of multifractal correlations.

Cates, M. E.↗
DOE OSTI2016

Reference tissue normalization in longitudinal 18F-florbetapir positron emission tomography of late mild cognitive impairment

Background: Semiquantitative methods such as the standardized uptake value ratio (SUVR) require normalization of the radiotracer activity to a reference tissue to monitor changes in the accumulation of amyloid-β (Aβ) plaques measured with positron emission tomography (PET). The objective of this study was to evaluate the effect of reference tissue normalization in a test–retest 18F-florbetapir SUVR study using cerebellar gray matter, white matter (two different segmentation masks), brainstem, and corpus callosum as reference regions. Methods: We calculated the correlation between 18F-florbetapir PET and concurrent cerebrospinal fluid (CSF) Aβ1–42 levels in a late mild cognitive impairment cohort with longitudinal PET and CSF data over the course of 2 years. In addition to conventional SUVR analysis using mean and median values of normalized brain radiotracer activity, we investigated a new image analysis technique—the weighted two-point correlation function (wS2)—to capture potentially more subtle changes in Aβ-PET data. Results: Compared with the SUVRs normalized to cerebellar gray matter, all cerebral-to-white matter normalization schemes resulted in a higher inverse correlation between PET and CSF Aβ1–42, while the brainstem normalization gave the best results (high and most stable correlation). Compared with the SUVR mean and median values, the wS2 values were associated with the lowest coefficient of variation and highest inverse correlation to CSF Aβ1–42 levels across all time points and reference regions, including the cerebellar gray matter. Conclusions: The selection of reference tissue for normalization and the choice of image analysis method can affect changes in cortical 18F-florbetapir uptake in longitudinal studies.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2023

Microbial Adaptation to Spaceflight Is Correlated With Bacteriophage-Encoded Functions

Evidence from the International Space Station suggests microbial populations are rapidly adapting to the spacecraft environment; however, the mechanism of this adaptation is not understood. Bacteriophages are prolific mediators of bacterial adaptation on Earth. Here we survey 245 genomes sequenced from bacterial strains isolated on the International Space Station for dormant (lysogenic) bacteriophages. Our analysis indicates phage-associated genes are significantly different between spaceflight strains and their terrestrial counterparts. Additionally, we identify 283 complete prophages, those that could initiate bacterial lysis and infect additional hosts, of which 21% are novel. These prophage regions encode functions that correlate with increased persistence in extreme environments, such as spaceflight, to include antimicrobial resistance and virulence, DNA damage repair, and dormancy. Our results correlate microbial adaptation in spaceflight to bacteriophage-encoded functions that may impact human health in spaceflight.

Space Biology↗
DOE OSTI2026

An analytic approximation to the covariance between pre- and post-reconstruction galaxy two-point statistics

We present a simple analytic approximation for the covariance between pre-reconstruction galaxy power spectrum measurements and post-reconstruction two-point correlation functions. This cross-covariance is essential for joint analyses that combine full-shape clustering information with baryon acoustic oscillation (BAO) measurements, as commonly performed in modern spectroscopic surveys. Our model builds on the disconnected contribution to the covariance and accounts for the damping of correlations due to the BAO reconstruction process. We validate our analytic prescription against numerical simulations from the Dark Energy Spectroscopic Instrument (DESI), testing both idealized cubic geometries and realistic survey configurations including complex footprints and fiber assignment effects. Despite neglecting survey window functions in the analytic calculation, we find excellent agreement with simulation-based covariances and demonstrate that cosmological parameter constraints are virtually unchanged when using our approximation. Our results show that the pre-post cross-covariance is sufficiently small that even approximate treatments are adequate for cosmological inference, opening a pathway toward fully analytic covariance matrices for next-generation galaxy surveys.

baryon acoustic oscillations↗
DOE OSTI2025

Emergent hydrodynamic mode on SU(2) plaquette chains and quantum simulation

We search for emergent hydrodynamic modes in real-time Hamiltonian dynamics of 2+1-dimensional SU(2) lattice gauge theory on a quasi-one-dimensional plaquette chain, by numerically computing symmetric correlation functions of energy densities on lattice sizes of about 20 with the local Hilbert space truncated at 𝑗 max = $\frac{1}{2}$. Because of the Umklapp processes, we only find a mode for energy diffusion. The symmetric correlator exhibits transport peak near zero frequency with a width approximately proportional to momentum squared at small momentum, when the system is fully quantum ergodic, as indicated by the eigenenergy level statistics. This transport peak leads to a power-law 𝑡 −$\frac{1}{2}$ decay of the symmetric correlator at late time, also known as the long-time tail, as well as diffusionlike spreading in position space. We also introduce a quantum algorithm for computing the symmetric correlator on a quantum computer and find it gives results consistent with exact diagonalization when tested on the IBM emulator. Finally we discuss the future prospect of searching for the sound modes.

Hamiltonian systems↗
DOE OSTI2019

Defects in SiC for Quantum Computing

Many novel materials are being actively considered for quantum information science and for realizing high-performance qubit operation at room temperature. It is known that deep defects in wide-band gap semiconductors can have spin states and long coherence times suitable for qubit operation. We theoretically investigate from ab-initio density functional theory (DFT) that the defect states in the hexagonal silicon carbide (4H-SiC) are potential qubit materials. The DFT supercell calculations were performed with the local-orbital and pseudopotential methods including hybrid exchange-correlation functionals. Di-vacancies in SiC supercells yielded defect levels in the gap consisting of closely spaced doublet just above the valence band edge, and higher levels in the band gap. The divacancy with a spin state of 1 is charge neutral. Furthermore, the divacancy is characterized by C-dangling bonds and a Si-dangling bonds. Jahn-teller distortions and formation energies as a function of the Fermi level and single photon interactions with these defect levels will be discussed. In contrast, the anti-site defects where C, Si are interchanged have high formation energies of 5.4 eV and have just a single shallow defect level close to the valence band edge, with no spin. We will compare results including the defect levels from both the electronic structure approaches.

36 MATERIALS SCIENCE↗
NASA NTRS1977

Different approaches of spectral analysis

Several approaches to the problem of the calculation of spectral power density of a random function from an estimate of the autocorrelation function were studied. A comparative study was presented of these different methods. The principles on which they are based and the hypothesis implied were pointed out. Some indications on the optimization of the length of the estimated correlation function was given. An example of application of the different methods discussed in this paper was included.

Lacoume, J. L.↗
NASA NTRS1989

The autocorrelation properties of fluctuations in the cosmic X-ray background

The HEAO 1 A-2 all-sky survey data have been analyzed to investigate the autocorrelation function of the surface brightness fluctuations of the extragalactic 2-10 keV X-ray background on angular scales ranging from 3 to 27 deg. The derived upper limits are compatible with optical estimates of the spatial correlation function of Abell's clusters and set interesting constraints on possible AGN clustering.

Persic, M.↗