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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Halogen Thermochemistry Assessed with Density Functional Theory: Systematic Errors, Swift Corrections and Effects on Electrochemistry

Abstract Despite its sizable errors, density functional theory (DFT) is extensively used to evaluate thermochemical properties of gases, liquids and their interfaces with solids. As numerous halogen‐containing compounds appear as reactants, products and/or electrolytes in electrochemical reactions, and ionic effects are currently an active area of research, it is important to evaluate the accuracy of DFT for halogen thermochemistry. Herein, we assess the formation energies of interhalogens, hydrogen halides, diatomic and atomic halogens and their ions using six widespread functionals at the GGA, meta‐GGA and hybrid levels. We observe that DFT errors with respect to experiments are correlated with the electronegativity of the species and there are systematic trends across functionals, such that swift corrections were devised. Specifically, the average of the mean absolute errors for the six functionals decreased from 0.19 eV before the corrections to 0.08 eV after them. Besides, the overall maximum absolute error (MAX) decreased from 0.76 to 0.44 eV and the average of the MAXs decreased from 0.51 to 0.24 eV. Finally, we illustrate the qualitative and quantitative impact of gas‐phase errors on the predictions of surface Pourbaix diagrams.

Chemistry↗
DOE OSTI2018

Analytic atomic gradients in the fermi‐löwdin orbital self‐interaction correction

We derived, implemented, and thoroughly tested the complete analytic expression for atomic forces, consisting of the Hellmann‐Feynman term and the Pulay correction, for the Fermi‐Löwdin orbital self‐interaction correction (FLO‐SIC) method. Analytic forces are shown to be numerically accurate through an extensive comparison to forces obtained from finite differences. Using the analytic forces, equilibrium structures for a small set of molecules were obtained. This work opens the possibility of routine self‐interaction free geometrical relaxations of molecules using the FLO‐SIC method. © 2018 Wiley Periodicals, Inc.

Trepte, Kai↗
DOE OSTI2024

Effect of XC functionals and dispersion corrections on the DFT‐computed structural and vibrational properties of SrCl 2 –NaCl and ZrF 4 –LiF

Density functional theory (DFT) calculations were performed to examine the impact of exchange–correlation (XC) functionals and van der Waals corrections (specifically the D3 method) on the structural and vibrational properties of the SrCl 2 –NaCl and ZrF 4 –LiF salt systems. Multiple XC functionals, including the local density approximation (LDA), the generalized gradient approximation using the Perdew–Burke–Ernzerhof (PBE) model, and its modified form suitable for solids (PBEsol), the dispersion-corrected PBE-D3 and PBEsol-D3, were considered. Of these functionals, LDA was found to exhibit the highest degree of error, while PBEsol and PBE-D3 displayed the least error. Underestimated lattice parameters compared with experimental values were observed to result in higher force constants, leading to an overprediction of vibrational frequencies. Conversely, an overestimation of lattice parameters was associated with lower vibrational frequencies. The methodology presented in this study yielded results that are in good agreement with experiment, irrespective of the method (finite differences vs. density functional perturbation theory) employed for calculating infrared and Raman spectra. It was further demonstrated that for alkali halides with weak Raman scattering, utilizing a supercell constructed from primitive cells better predicts Raman features than does the use of conventional cells.

Raman↗
DOE OSTI2015

Cylinder Test Correction for Copper Work Hardening and Spall

As a basis for the corrections to be discussed, an analytical equation is first presented for calculating detonation energy densities from copper wall velocities in the Cylinder test. Steinberg-Guinan work hardening is sufficient for the Cylinder problem, between 1 and 60 GPa, with a change of Y o to 0.10 kJ cm –3 for annealed copper. An air gap correction was the first to be applied, which is a function of the initial air gap width and the tilt angle of the cylinder. Irreversible heat loss was also found to be a small error. Spall is calibrated using new copper gun shot data and this energy is also small. The model up through work hardening agrees with the code, which does not contain heat loss or spall, both of which equal the error of repetitive calculation. In conclusion, the effect of the many additions to the original Gurney energy is shown.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2021

Spatial Mode Correction of Single Photons Using Machine Learning

Abstract Spatial modes of light constitute valuable resources for a variety of quantum technologies ranging from quantum communication and quantum imaging to remote sensing. Nevertheless, their vulnerabilities to phase distortions, induced by random media, impose significant limitations on the realistic implementation of numerous quantum‐photonic technologies. Unfortunately, this problem is exacerbated at the single‐photon level. Over the last two decades, this challenging problem has been tackled through conventional schemes that utilize optical nonlinearities, quantum correlations, and adaptive optics. In this article, the self‐learning and self‐evolving features of artificial neural networks are exploited to correct the complex spatial profile of distorted Laguerre–Gaussian modes at the single‐photon level. Furthermore, the potential of this technique is used to improve the channel capacity of an optical communication protocol that relies on structured single photons. The results have important implications for real‐time turbulence correction of structured photons and single‐photon images.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A Corrected Score Function Framework for Modelling Circadian Gene Expression

Many biological processes display oscillatory behaviour based on an approximately 24 h internal timing system specific to each individual. One process of particular interest is gene expression, for which several circadian transcriptomic studies have identified associations between gene expression during a 24 h period and an individual's health. A challenge with analysing data from these studies is that each individual's internal timing system is offset relative to the 24 h day-night cycle, where day–night cycle time is recorded for each collected sample. Laboratory procedures can accurately determine each individual's offset and determine the internal time of sample collection. However, these laboratory procedures are labour-intensive and expensive. Here, in this paper, we propose a corrected score function framework to obtain a regression model of gene expression given internal time when the offset of each individual is too burdensome to determine. A feature of this framework is that it does not require the probability distribution generating offsets to be symmetric with a mean of zero. Simulation studies validate the use of this corrected score function framework for cosinor regression, which is prevalent in circadian transcriptomic studies. Illustrations with data from three circadian transcriptomic studies further demonstrate that the proposed framework consistently mitigates bias relative to using a score function that does not account for this offset.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Bulk viscous corrections to screening and damping in QCD at high temperatures

Non-equilibrium corrections to the distribution functions of quarks and gluons in a hot and dense QCD medium modify the \hard thermal loops" (HTL). The HTLs determine the retarded, advanced, and symmetric (time-ordered) propagators for gluons with soft momenta as well as the Debye screening and Landau damping mass scales. Here, we compute such corrections to a thermal as well as to a non-thermal fixed point. The screening and damping mass scales are sensitive to the bulk pressure and hence to (pseudo-) critical dynamical scaling of the bulk viscosity in the vicinity of a second-order critical point. This could be reected in the properties of quarkonium bound states in the deconfined phase and in the dynamics of soft gluon fields.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Corrected calculation for the non-local solution to the g − 2 anomaly and novel results in non-local QED

We provide the corrected calculation of the (g − 2) μ in non-local QED previously done in the literature. In specific, we show the proper technique for calculating loops in non-local QED and use it to find the form factors F 1 (q 2 ) and F 2 (q 2 ) in non-local QED. We also utilize this technique to calculate some novel results in non-local QED, including calculating the correction to the photon self-energy, the modification to the classical Coulomb potential, the modification to the energy levels of the hydrogen atom, and the contribution to the Lamb shift. We also discuss charge dequantization through non-locality, and show that the experimental bounds on the electric charge on Dirac neutrinos, translate into strong flavor-dependent bounds on the scale on non-locality that range between 10 5 −10 10 TeV. We also discuss the inconsistencies of unrenormalized non-local Quantum Field Theories (QFTs) and the need for renormalizing them, even when they are free from UV divergences.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Flavor-dependent radiative corrections in coherent elastic neutrino-nucleus scattering

We calculate coherent elastic neutrino-nucleus scattering cross sections on spin-0 nuclei (e.g. 40 Ar and 28 Si) at energies below 100 MeV within the Standard Model and account for all effects of permille size. We provide a complete error budget including uncertainties at nuclear, nucleon, hadronic, and quark levels separately as well as perturbative error. Our calculation starts from the four-fermion effective field theory to explicitly separate heavy-particle mediated corrections (which are absorbed by Wilson coefficients) from light-particle contributions. Electrons and muons running in loops introduce a non- trivial dependence on the momentum transfer due to their relatively light masses. These same loops, and those mediated by tau leptons, break the flavor universality because of mass-dependent electromagnetic radiative corrections. Nuclear physics uncertainties significantly cancel in flavor asymmetries resulting in subpercent relative errors. We find that for low neutrino energies, the cross section can be predicted with a relative precision that is competitive with neutrino-electron scattering. We highlight potentially useful applications of such a precise cross section prediction ranging from precision tests of the Standard Model, to searches for new physics and to the monitoring of nuclear reactors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

NNLO QCD corrections to weak boson fusion Higgs boson production in the $H → b \overline{b}$ and $\textit{H → WW* →}$ 4$\textit{l}$ decay channels

We compute the next-to-next-to-leading order QCD corrections to Higgs boson production in weak boson fusion followed by its decay to a $b\bar{b}$ pair or to a pair of leptonically-decaying $\textit{W}$ bosons. Our calculation allows us to compute realistic fiducial cross sections and assess the impact of fiducial cuts applied to the Higgs boson decay products on the magnitude of QCD radiative corrections in weak boson fusion.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Logarithmic corrections to black hole entropy: the non-BPS branch

We compute the leading logarithmic correction to black hole entropy on the non-BPS branch of 4 D N ≥ 2 supergravity theories. This branch corresponds to finite temperature black holes whose extremal limit does not preserve supersymmetry, such as the D0 – D6 system in string theory. Starting from a black hole in minimal Kaluza-Klein theory, we discuss in detail its embedding into N = 8, 6, 4, 2 supergravity, its spectrum of quadratic fluctuations in all these environments, and the resulting quantum corrections. We find that the c-anomaly vanishes only when N ≥ 6, in contrast to the BPS branch where c vanishes for all N ≥ 2. We briefly discuss potential repercussions this feature could have in a microscopic description of these black holes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Four-derivative corrections to minimal gauged supergravity in five dimensions

We study four-derivative corrections to pure N = 2, D = 5 gauged supergravity. In particular, we find that, up to field redefinitions, there is a single four-derivative superinvariant that one can add to the action, up to factors of the two-derivative action. Consequently, this selects out a unique set of coefficients for the four-derivative corrections. We confirm these coefficients (in the ungauged limit) on the BMPV solution.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

First saturation correction in high energy proton-nucleus collisions. Part I. Time evolution of classical Yang-Mills fields beyond leading order

In high energy proton-nucleus collisions, the single- and double-inclusive soft gluon productions at the leading order have been calculated and phenomenologically studied in various approaches for many years. These studies do not take into account the saturation and multiple rescatterings in the field of the proton. The first saturation correction to these leading order results (the terms that are enhanced by the combination \( {\alpha}_s^2{\mu}^2 \) , where μ 2 is the proton’s color charge squared per unit transverse area) has not been completely derived despite recent attempts using a diagrammatic approach. This paper is the first in a series of papers towards analytically completing the first saturation correction to physical observables in high energy proton-nucleus collisions. Our approach is to analytically solve the classical Yang-Mills equations in the dilute-dense regime using the Color Glass Condensate effective theory and compute physical observables constructed from classical gluon fields. In the current paper, the Yang-Mills equations are solved perturbatively in the field of the dilute object (the proton). Next-to-leading order and next-to-next-to-leading order analytic solutions are explicitly constructed. A systematic way to obtain all higher order analytic solutions is outlined.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

First saturation correction in high energy proton-nucleus collisions. Part II. Single inclusive semi-hard gluon production

Exploiting recently obtained analytic solutions of classical Yang-Mills equations for higher order perturbations in the field of the dilute object (proton), we derive the complete first saturation correction to the single inclusive semi-hard gluon production in high energy proton-nucleus collisions by applying the Lehmann-Symanzik-Zimmermann reduction formula. We thus finalize the program started by Balitsky (see ref. [1]) and independently by Chirilli, Kovchegov and Wertepny (see ref. [2]) albeit using a very different approach to carry out our calculations. We extracted the functional dependence of gluon spectrum on the color charge densities of the colliding objects; thus our results can be used to evaluate complete first saturation correction to the double/multiple inclusive gluon productions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Celestial Quantum Error Correction. Part II. From qudits to celestial CFT

A holographic CFT description of asymptotically flat spacetimes inherits vacuum degeneracies and IR divergences from its gravitational dual. We devise a Quantum Error Correcting (QEC) framework to encode both effects as correctable fluctuations on the CFT dual. The framework is physically motivated by embedding a chain of qudits in the so-called Klein spacetime and then taking a continuum 𝑁 → ∞ limit. At finite 𝑁 the qudit chain 1) enjoys a discrete version of celestial symmetries and 2) supports a Gottesman-Kitaev-Preskill (GKP) code. The limit results in hard states with quantized BMS hair in the celestial torus forming the logical subspace, robust under errors induced by soft radiation. Technically, the construction leverages the recently studied 𝑤 1+∞ hierarchy of soft currents and its realization from a sigma model in twistor space.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Quantum corrections to holographic mutual information

We compute the leading contribution to the mutual information (MI) of two disjoint spheres in the large distance regime for arbitrary conformal field theories (CFT) in any dimension. This is achieved by refining the operator product expansion method introduced by Cardy [1]. For CFTs with holographic duals the leading contribution to the MI at long distances comes from bulk quantum corrections to the Ryu-Takayanagi area formula. According to the FLM proposal [2] this equals the bulk MI between the two disjoint regions spanned by the boundary spheres and their corresponding minimal area surfaces. We compute this quantum correction and provide in this way a non-trivial check of the FLM proposal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

NLO QCD corrections to full off-shell production of $t\overline{t}Z$ including leptonic decays

Motivated by ongoing new physics searches in the top-quark sector at the Large Hadron Collider we report on the calculation of NLO QCD corrections to the Standard Model $pp$→$t\overline{t}Z + X$ process in the tetra-lepton decay channel. This calculation is based on the matrix elements for the $e^+v_eμ^-\bar v_μb\bar bτ^+τ^-$ final state and includes all resonant and non-resonant Feynman diagrams, interferences and off-shell effects of the top quark as well as the W and Z gauge bosons. Also incorporated are photon-induced contributions. As it is customary for such studies, we show theoretical predictions for both fixed and dynamical factorisation and renormalisation scale choices and different PDF sets. Furthermore, we study the main theoretical uncertainties that are associated with neglected higher-order terms in the perturbative expansion and with the parameterisation of the PDF sets. In order to investigate the size of off-shell effects and higher-order corrections in top-quark decays, we perform a second computation for this process, which is based on the narrow-width-approximation where the top quarks, W and Z gauge bosons are kept on-shell. Results are given for the integrated and differential fiducial cross sections for the LHC Run II center-of-mass energy of 13 TeV.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Master integrals for the NNLO virtual corrections to μe scattering in QED: The non-planar graphs

In this study, we evaluate the master integrals for the two-loop non-planar box-diagrams contributing to the elastic scattering of muons and electrons at next-to-next-to-leading order in QED. We adopt the method of differential equations and the Magnus exponential to determine a canonical set of integrals, finally expressed as a Taylor series around four space-time dimensions, with coefficients written as combination of generalized polylogarithms. The electron is treated as massless, while we retain full dependence on the muon mass. The considered integrals are also relevant for crossing-related processes, such as di-muon production at e + e – colliders, as well as for the QCD corrections to top-pair production at hadron colliders. In particular our results, together with the planar master integrals recently computed, represent the complete set of functions needed for the evaluation of the photonic two-loop virtual next-to-next-to-leading order QED corrections to μe → μe and e + e – → μ + μ – .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗