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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

On the Virasoro six-point identity block and chaos

We study six-point correlation functions in two dimensional conformal field theory, where the six operators are grouped in pairs with equal conformal dimension. Assuming large central charge $c$ and a sparse spectrum, the leading contribution to this correlation function is the six-point Virasoro identity block - corresponding to each distinct pair of operators fusing into the identity and its descendants. We call this the star channel. One particular term in the star channel identity block is the stress tensor $SL(2,\mathbb{R})$ (global) block, for which we derive an explicit expression. In the holographic context, this object corresponds to a direct measure of nonlinear effects in pure gravity. We calculate additional terms in the star channel identity block that contribute at the same order at large $c$ as the global block using the novel theory of reparametrizations, which extends the shadow operator formalism in a natural way. We investigate these blocks' relevance to quantum chaos in the form of six-point scrambling in an out-of time ordered correlator. Interestingly, the global block does not contribute to the scrambling mode of this correlator, implying that, to leading order, six-point scrambling is insensitive to the three-point graviton coupling in the bulk dual. Finally, we compare our findings with a different OPE channel, called the comb channel, and find the same result for the chaos exponent in this decomposition.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Bottomonium properties in the quark-gluon plasma from a lattice-QCD informed 𝑇-matrix approach

Recent computations of bottomonium correlation functions with extended sources in lattice-discretized quantum chromodynamics (lQCD) provide new insights into heavy-quark dynamics at distance scales which are of the order of the inverse temperature. We analyze these results employing the thermodynamic 𝑇-matrix framework, in a continued effort to interpret lQCD data for quarkonium correlation functions in a nonperturbative and self-consistently solved quantum-many-body approach to a strongly coupled quark-gluon plasma (QGP). Its key inputs are the in-medium driving kernel (potential) of the scattering equation and an interference function which implements 3-body effects in the quarkonium coupling to the thermal medium. A simultaneous description of lQCD results for the bottomonium correlators with extended operators and the previously analyzed Wilson line correlators only requires minor refinements of the potential but calls for stronger interference effects at larger separation of the bottom quark and antiquark. We then analyze the poles of the self-consistent 𝑇 matrices on the real axis to assess the survival of the various bound states. Here, we estimate the pertinent temperatures where the poles disappear for the various bottomonium states and discuss the relation to the corresponding peaks in the bottomonium spectral functions. We also recalculate the spatial diffusion coefficient of the QGP and find it to be similar to that in our previous study.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Holographic codes from hyperinvariant tensor networks

Holographic quantum-error correcting codes are models of bulk/boundary dualities such as the anti-de Sitter/conformal field theory (AdS/CFT) correspondence, where a higher-dimensional bulk geometry is associated with the code’s logical degrees of freedom. Previous discrete holographic codes based on tensor networks have reproduced the general code properties expected from continuum AdS/CFT, such as complementary recovery. However, the boundary states of such tensor networks typically do not exhibit the expected correlation functions of CFT boundary states. In this work, we show that a new class of exact holographic codes, extending the previously proposed hyperinvariant tensor networks into quantum codes, produce the correct boundary correlation functions. This approach yields a dictionary between logical states in the bulk and the critical renormalization group flow of boundary states. Furthermore, these codes exhibit a state-dependent breakdown of complementary recovery as expected from AdS/CFT under small quantum gravity corrections.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Band gap and electronic structure of defects in the ternary nitride BP 3 N 6 : experiment and theory

Recent advances in methods to access nitride systems by a high-pressure high-temperature approach have made possible the one-step synthesis of mixed ternary non-metal nitrides. As a prerequisite to use in a practical device, it is important to understand important bulk electronic properties, such as the band gap, as well as characterizing the presence and effect of defects that are present. In this work, the novel ternary nitride BP 3 N 6 is studied using techniques sensitive to the partial electronic density of states, specifically X-ray absorption spectroscopy and X-ray emission spectroscopy. Complementary full-potential all-electron density functional theory (DFT) calculations allow important bulk electronic parameters, such as the band gap, to be elucidated. The band gap of BP 3 N 6 has been determined to be 3.9 ± 0.2 eV and 4.1 ± 0.4 eV at the B K- and N K-edges, respectively. This is close to a theoretical value of 4.3 eV predicted by the PBEsol exchange–correlation functional and considerably less than a value of 5.8 eV predicted by the modified Becke–Johnson exchange–correlation functional. X-Ray excited optical luminescence (XEOL) measurements are performed to interrogate the presence of point defects in this system. Together with DFT calculations, these measurements reveal the presence of nitrogen vacancies which lead to multiple mid-gap trap states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Kernel fusion in atomistic spin dynamics simulations on Nvidia GPUs using tensor core

In atomistic spin dynamics simulations, the time cost of constructing the space- and time-displaced pair correlation function in real space increases quadratically as the number of spins N, leading to significant computational effort. The GEMM subroutine can be adopted to accelerate the calculation of the dynamical spin-spin correlation function, but the computational cost of simulating large spin systems (>40000 spins) on CPUs remains expensive. In this work, we perform the simulation on the graphics processing unit (GPU), a hardware solution widely used as an accelerator for scientific computing and deep learning. Here we show that GPUs can accelerate the simulation up to 25-fold compared to multi-core CPUs when using the GEMM subroutine on both. To hide memory latency, we fuse the element-wise operation into the GEMM kernel using CUTLASS that can improve the performance by 26% ~ 33% compared to implementation based on cuBLAS. Furthermore, we perform the on-the-fly calculation in the epilogue of the GEMM subroutine to avoid saving intermediate results on global memory, which makes the large-scale atomistic spin dynamics simulation feasible and affordable.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Simulating Z 2 lattice gauge theory on a quantum computer

The utility of quantum computers for simulating lattice gauge theories is currently limited by the noisiness of the physical hardware. Various quantum error mitigation strategies exist to reduce the statistical and systematic uncertainties in quantum simulations via improved algorithms and analysis strategies. We perform quantum simulations of Z 2 gauge theory with matter to study the efficacy and interplay of different error mitigation methods: readout error mitigation, randomized compiling, rescaling, and dynamical decoupling. We compute Minkowski correlation functions in this confining gauge theory and extract the mass of the lightest spin-1 state from fits to their time dependence. Quantum error mitigation extends the range of times over which our correlation function calculations are accurate by a factor of 6 and is therefore essential for obtaining reliable masses.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Observational measures of halo properties beyond mass

Different properties of dark matter haloes, including growth rate, concentration, interaction history, and spin, correlate with environment in unique, scale-dependent ways. While these halo properties are not directly observable, galaxies will inherit their host haloes’ correlations with environment. In this paper, we show how these characteristic environmental signatures allow using measurements of galaxy environment to constrain which dark matter halo properties are most tightly connected to observable galaxy properties. Here, we show that different halo properties beyond mass imprint distinct scale-dependent signatures in both the galaxy two-point correlation function and the distribution of distances to galaxies’ kth nearest neighbours, with features strong enough to be accessible even with low-resolution (e.g. grism) spectroscopy at higher redshifts. As an application, we compute observed two-point correlation functions for galaxies binned by half-mass radius at $z$ = 0 from the Sloan Digital Sky Survey, showing that classic galaxy size models (i.e. galaxy size being proportional to halo spin) as well as other recent proposals show significant tensions with observational data. We show that the agreement with observed clustering can be improved with a simple empirical model in which galaxy size correlates with halo growth.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Plating and Stripping of Lithium Metal Stabilized by a Block Copolymer Electrolyte: Local Current Density Measurement and Modeling

Here, plating and stripping of lithium protrusions in lithium metal symmetric cells containing a solid block copolymer electrolyte was studied as a function of time in 3D using time-resolved X-ray tomography. These measurements enabled determination of the spatial variation in current densities at the plating and stripping electrodes. The initial interelectrode distance was 27 μm. Correlation functions were calculated to reveal the relationships between current densities at the two electrodes and local electrolyte thickness. Current densities at opposing electrode locations during protrusion growth is uncorrelated until the local interelectrode distance decreases to less than 6 μm, just before the cell shorts. Mass balance was used to determine the area from which lithium ions that form a protrusion were stripped. Computational modeling of the plating and stripping process reveals the interplay between electrochemical and mechanical driving forces and their effect on nonuniform current distribution. Model predictions were compared with experiments without resorting to any adjustable parameters. The computed correlation functions were in qualitative agreement with experiments. Finally, the model was used to calculate contour plots of electrochemical potential within the electrolyte, shedding light on how geometry, salt concentration, interelectrode distance, and mechanical stress influence local rates of electrochemical reaction.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Fluctuations analysis of spin susceptibility: Néel ordering revisited in dynamical mean field theory

Here in this paper, we revisit the antiferromagnetic (AF) phase diagram of the single-band three-dimensional half-filled Hubbard model on a simple cubic lattice studied within the dynamical mean field theory (DMFT). Although this problem has been investigated extensively in the literature, a comprehensive understanding of the impact of the different one- and, in particular, two-particle local correlation functions of DMFT on the AF transition temperature is still missing. We have, hence, performed a fluctuation analysis of T N with respect to different local bosonic fluctuations (charge, spin, particle-particle) contained in the two-particle vertex of DMFT. Our results indicate that, beyond weak coupling, the screening of the DMFT vertex by local fluctuations leads to an enhancement of T N with respect to a random phase approximation (RPA) like calculation where this vertex is replaced by the bare interaction. The overall suppression of T N in DMFT with respect to RPA is then solely due to the incoherence introduced by the DMFT self-energy in the one-particle Green's functions. This illustrates the Janus-faced role of the local moment formation in the DMFT solution of the Hubbard model, which leads to completely opposite effects in the one- and two-particle correlation functions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Decoding polymer self-dynamics using a two-step approach

The self-correlation function and corresponding self-intermediate scattering function in Fourier space are important quantities for describing the molecular motions of liquids. This work draws attention to a largely overlooked issue concerning the analysis of these space-time density-density correlation functions of polymers. Here, we show that the interpretation of non-Gaussian behavior of polymers is generally complicated by intrachain averaging of distinct self-dynamics of different segments. By the very nature of the mathematics involved, the averaging process not only conceals critical dynamical information, but also contributes to the observed non-Gaussian dynamics. To fully expose this issue and provide a thorough benchmark of polymer self-dynamics, we perform analyses of coarse-grained molecular dynamics simulations of linear and ring polymer melts as well as several theoretical models using a “two-step” approach, where interchain and intrachain averagings of segmental self-dynamics are separated. While past investigations primarily focused on the average behavior, our results indicate that a more nuanced approach to polymer self-dynamics is clearly required.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Critical Assessment of the Thermodynamics of Vacancy Formation in Fe 2 O 3 Using Hybrid Density Functional Theory

Fe 2 O 3 hematite is a technologically important material with applications in energy storage as well as being the key phase formed in the rust of iron-based materials. Despite this central importance, there is much that is still unknown regarding the properties of defects in Fe 2 O 3 and consequently oxide growth. In this work, using screened hybrid density functional theory (HSE06), we consider the thermodynamics of vacancies in Fe 2 O 3 , considering the effects of ionic and electronic chemical potentials on both iron and oxygen vacancy formation. We find that, in the oxygen-rich limit, iron vacancies are easier to form, though the difference in formation energy between the two vacancies is only about 1 eV. In contrast, in the Fe-rich limit, oxygen vacancies have an extremely low formation energy, only 0.07 eV at mid-gap, and would spontaneously form as the Fermi level is reduced, while Fe vacancies require over 5 eV to form. Consistent with experiment, this indicates that Fe 2 O 3 is relatively easily reduced but not oxidized. However, the theoretical picture is very different when considering other exchange–correlation functionals (GGA + U or SCAN), emphasizing the critical role of the exchange–correlation functional in describing this system accurately.

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

Studying baryon acoustic oscillations using photometric redshifts from the DESI Legacy Imaging survey DR9

Context. The Dark Energy Spectroscopic Instrument (DESI) Legacy Imaging Survey DR9 (DR9 hereafter), with its extensive dataset of galaxy locations and photometric redshifts, presents an opportunity to study baryon acoustic oscillations (BAOs) in the region covered by the ongoing spectroscopic survey with DESI. Aims. We aim to investigate differences between different parts of the DR9 footprint. Furthermore, we want to measure the BAO scale for luminous red galaxies within them. Our selected redshift range of 0.6–0.8 corresponds to the bin in which a tension between DESI Y1 and eBOSS was found. Methods. We calculated the anisotropic two-point correlation function in a modified binning scheme to detect the BAOs in DR9 data. We then used template fits based on simulations to measure the BAO scale in the imaging data. Results. Our analysis reveals the expected correlation function shape in most of the footprint areas, showing a BAO scale consistent with Planck’s observations. Aside from identified mask-related data issues in the southern region of the South Galactic Cap, we find a notable variance between the different footprints. Conclusions. We find that this variance is consistent with the difference between the DESI Y1 and eBOSS data, and it supports the argument that that tension is caused by sample variance. Additionally, we also uncovered systematic biases not previously accounted for in photometric BAO studies. We emphasize the necessity of adjusting for the systematic shift in the BAO scale associated with typical photometric redshift uncertainties to ensure accurate measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Ab initio electronic density in solids by many-body plane-wave auxiliary-field quantum Monte Carlo calculations

We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a plane-wave basis with norm-conserving, multiple-projector pseudopotentials. AFQMC has been shown to be an excellent many-body total energy method. Computation of observables and correlation functions other than the ground-state energy requires back-propagation, whose adaption and implementation in the plane-wave basis AFQMC framework are discussed in the present paper. This development allows us to compute correlation functions, electronic densities, and interatomic forces, paving the way for geometry optimizations and calculations of thermodynamic properties in solids. Finite supercell size effects are considerably more subtle in the many-body framework than in independent-electron calculations. We analyze the convergence of the electronic density, and obtain best estimates for the thermodynamic limit. The densities from several typical density functionals are benchmarked against our near-exact results. The electronic densities we obtained can also be used to help construct improved density functionals.

36 MATERIALS SCIENCE↗
DOE OSTI2020

An analytic implementation of the IR-resummation for the BAO peak

We develop an analytic method for implementing the IR-resummation of [1], which allows one to correctly and consistently describe the imprint of baryon acoustic oscillations (BAO) on statistical observables in large-scale structure. We show that the final IR-resummed correlation function can be computed analytically without relying on numerical integration, thus allowing for an efficient and accurate use of these predictions on real data in cosmological parameter fitting. In this work we focus on the one-loop correlation function and the BAO peak. We show that, compared with the standard numerical integration method of IR-resummation, the new method is accurate to better than 0.2%, and is quite easily improvable. We also give an approximate resummation scheme which is based on using the linear displacements of a fixed fiducial cosmology, which when combined with the method described above, is about six times faster than the standard numerical integration. Finally, we show that this analytic method is generalizable to higher loop computations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Filtered Rayleigh-Ritz is all you need

Recent work has shown that the (block) Lanczos algorithm can be used to extract approximate energy spectra and matrix elements from (matrices of) correlation functions in quantum field theory, and identified exact coincidences between Lanczos analysis methods and others. In this work, we note another coincidence: the Lanczos algorithm is equivalent to the well-known Rayleigh-Ritz method applied to Krylov subspaces. Rayleigh-Ritz provides optimal eigenvalue approximations within subspaces; we find that spurious-state filtering allows these optimality guarantees to be retained in the presence of statistical noise. We explore the relation between Lanczos and Prony's method, their block generalizations, generalized pencil of functions (GPOF), and methods based on the generalized eigenvalue problem (GEVP), and find they all fall into a larger "Prony-Ritz equivalence class", identified as all methods which solve a finite-dimensional spectrum exactly given sufficient correlation function (matrix) data. This equivalence allows simpler and more numerically stable implementations of (block) Lanczos analyses.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Beam-energy dependence of identified two-particle angular correlations in $\sqrt{S_{NN}} = 7.7 – 200$ GeV Au + Au collisions

The two-particle angular correlation functions, $R_2$ , of pions, kaons, and protons in Au + Au collisions at $\sqrt{S_{NN}}$ = 7.7 , 11.5 , 14.5 , 19.6 , 27 , 39 , 62.4 , and 200 GeV were measured by the STAR experiment at the BNL Relativistic Heavy Ion Collider. These correlations were measured for both like-sign and unlike-sign charge combinations and versus the centrality. The correlations of pions and kaons show the expected near-side (i.e., at small relative angles) peak resulting from short-range mechanisms. The amplitudes of these short-range correlations decrease with increasing beam energy. However, the proton correlation functions exhibit strong anticorrelations in the near-side region. This behavior is observed for the first time in an A + A collision system. The observed anticorrelation is $p_T$ independent and decreases with increasing beam energy and centrality. The experimental results are also compared to the Monte Carlo models UrQMD, Hijing, and AMPT.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Joint cosmological fits to DESI-DR1 full-shape clustering and weak gravitational lensing in configuration space

We present a joint $3\times2$-pt cosmological analysis of auto- and cross-correlations between the Dark Energy Spectroscopic Instrument Data Release 1 (DESI-DR1) Bright Galaxy Survey (BGS) and Luminous Red Galaxy (LRG) samples and overlapping shear measurements from the KiDS-1000, DES-Y3 and HSC-Y3 weak lensing surveys. We perform our analysis in configuration space and, in addition to the cosmic shear correlation functions for each weak lensing dataset, we fit the tangential shear of the weak lensing source galaxies around DESI lens galaxies. Finally, we make use of the anisotropic BGS and LRG clustering information by fitting the full shape of the two-point correlation function multipoles measured over the full DESI-DR1 footprint, presenting the first full-shape analysis of DESI measurements in configuration space. We find that the addition of weak lensing information serves to improve, with respect to the clustering-only case, the measurements of the power spectrum amplitude parameters $\ln(10^{10}A_{\rm{s}})$ and $σ_{12}$ by $15\%$ and $36\%$, respectively. It also improves measurements of the linear bias of the lens galaxies by $15-20\%$, depending on the tracer. Our results show excellent consistency, regardless of the weak lensing survey considered, and are furthermore consistent with a companion analysis that fits $3\times2$-pt correlations including DESI projected clustering measurements, as well as the results published by the weak lensing collaborations themselves. Our measured values for weak lensing amplitude are $S_{8}^{\mathrm{DESI\times HSC}}=0.787\pm0.020$, $S_{8}^{\mathrm{DESI\times DES}}=0.791\pm0.016$, $S_{8}^{\mathrm{DESI\times KiDS}}=0.771\pm0.017$, which are $1.9σ-2.9σ$ below the $S_8$ value preferred by Planck. Finally, our clustering-only results are in good agreement with the Fourier space full-shape analysis of all DESI tracers.

Semenaite, A. [Swinburne U., Ctr. Astrophys. Super↗
DOE OSTI2020

Transverse moments of TMD parton densities and ultraviolet divergences

In this report I review some open questions relating to the large transverse momentum divergences in transverse moments of transverse momentum dependent (TMD) parton correlation functions. I also explain, in an abbreviated and summarized form, recent work that shows that the resulting violations of a commonly used integral relation are not perturbatively suppressed. I argue that this implies a need for more precise definitions for the correlation functions used to describe transverse moments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗