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All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

Ariel 6 measurements of ultra-heavy cosmic ray fluxes in the region Z or = 48

For this re-analysis of the Ariel VI data, the contribution of non Z square effects to the restricted energy loss and to Cerenkov radiation in the Bristol sphere has been evaluated using the Mott cross section ratios and the non-relativistic Bloch correction. Results obtained were similar in form to those derived for HEAO3 but with maximum deviations approximately 10% rather than 15% for the Mott term, corresponding to a thinner detector. Because of the large uncertainties in the parameters involved, no relativistic Bloch term was included. In addition the experiments on the HEAO detector make the application of a correction to the Cerenkov response of doubtful justification and none was applied in this analysis. An energy dependent correction was made using an effective energy calculated from the vertical cut-off for a given event. The maximum value of this correction was about 0.6% in Z for low cut-offs, declining to approximately zero by 10 GV.

Fowler, P. H.↗
DOE OSTI2024

Atomic binding corrections for high-energy fixed target experiments

High-energy beams incident on a fixed target may scatter against atomic electrons. To a first approximation, one can treat these electrons as free and at rest. For precision experiments, however, it is important to be able to estimate the size of, and when necessary calculate, subleading corrections. We discuss atomic binding corrections to relativistic lepton-electron scattering. We analyze hydrogen in detail, before generalizing our analysis to multi-electron atoms. Using the virial theorem, and many-body sum rules, we find that the corrections can be reduced to measured binding energies, and the expectation value of a single one-body operator. We comment on the phenomenological impact for neutrino flux normalization and an extraction of hadronic vacuum polarization from elastic muon electron scattering at MUonE.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Benchmark relativistic delta-coupled-cluster calculations of K-edge core-ionization energies of third-row elements

Here a benchmark computational study of K-edge core-ionization energies of third-row elements using relativistic delta-coupled-cluster (ΔCC) methods and a revised core-valence separation (CVS) scheme is reported. High-level relativistic (HLR) corrections beyond the spin-free exact two-component theory in its one-electron variant (SFX2C-1e), including the contributions from two-electron picture-change effects, spin–orbit coupling, the Breit term, and quantum electrodynamics effects, have been taken into account and demonstrated to play an important role. Relativistic ΔCC calculations are shown to provide accurate results for core-ionization energies of third-row elements. The SFX2C-1e-CVS-ΔCC results augmented with HLR corrections show a maximum deviation of less than 0.5 eV with respect to experimental values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Effect of the Mott cross section on charge identification in the HEAO-3 Heavy Cosmic Ray Experiment

Corrections to the Z-squared dependence of ion chamber and Cherenkov response due to the Mott cross section are calculated for the HEAO-3 Heavy Cosmic Ray Experiment. The effect of the production and escape of high energy secondary electrons on detector response is accounted for by numerical calculations. These secondary electron effects are shown to influence the size of the non Z-squared effects and thus affect the charge assignments and detector resolution. The Bloch and relativistic Bloch corrections are not included in the results presented here but may be combined with the Mott corrections when the Bloch corrections are properly evaluated.

Derrickson, J. H.↗
DOE OSTI2022

Atomic isotropic hyperfine properties for second row elements (Al–Cl)

Isotropic hyperfine properties have been obtained for the second row elements Al–Cl using a systematic composite approach consisting of a sequence of core/valence correlation consistent basis sets, up through aug-cc-pCV7Z, along with configuration interaction and coupled cluster methods. The best nonrelativistic final values for the atomic ground states (in MHz) are -1.80 27 Al ( 2 P o 1/2 ), -24.31 29 Si ( 3 P 0 ), 63.70 31 P ( 4 So 3/2 ), 20.77 33 S ( 3 P 2 ), and 35.42 35 Cl ( 2 P o 3/2 ). We find a large K shell contribution to the spin density at the nucleus that is almost canceled by the L and M shell contributions. The spin density in atomic units is approximately linear with respect to the atomic number.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Diffusion–convection model of runaway electrons due to large magnetohydrodynamic perturbations in post-thermal quench plasmas

Systematic test particle tracing simulations for runaway electrons (REs) are performed for six post-thermal quench equilibria from DIII-D and ITER, where large scale, kink-like n = 1 (n is the toroidal mode number) magnetohydrodynamic (MHD) instabilities are found. The modeled particle guiding center orbits allow extraction of the effective diffusion–convection coefficients of REs in the presence of large three-dimensional (3D) perturbations up to 10% of the equilibrium toroidal field. With a fixed spatial distribution of the field perturbation, the RE transport coefficients along the plasma radial coordinate track reasonably well with the surface-averaged perturbation level. A substantial variation in the value of the transport coefficients—by three orders of magnitude in most cases, however, occurs with varying launching location of REs along the plasma radius. Large 3D perturbations almost always lead to comparable diffusion and convection processes, meaning that diffusion alone is insufficient to describe the particle motion. At lower (but still high) level of perturbation, the RE convection is found to be dominant over diffusion. A similar observation is made when the perturbation is too strong. In the presence of large perturbation, the dependence of the RE transport on the particle energy is sensitive to the spatial distribution of the perturbation. Based on numerically obtained RE transport coefficients, an analytic fitting model is proposed to quantify the particle diffusion and convection processes due to large MHD events in post-thermal quench plasmas. The model is shown to reasonably well reproduce the direct test particle tracing results for the RE loss fraction and can, thus, be useful for incorporating into other kinetic RE codes in order to simulate the RE beam evolution in the presence of large 3D perturbations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

thornado+FLASH-X: A Hybrid Discontinuous Galerkin–Implicit-explicit and Finite-volume Framework for Neutrino-radiation Hydrodynamics in Core-collapse Supernovae

We present neutrino-transport algorithms implemented in the toolkit for high-order neutrino-radiation hydrodynamics (thornado) and their coupling to self-gravitating hydrodynamics within the adaptive mesh refinement–based multiphysics simulation framework FLASH-X. thornado, developed primarily for simulations of core-collapse supernovae (CCSNe), employs a spectral, six-species two-moment formulation with algebraic closure and special-relativistic observer corrections accurate to $\mathcal{O}(v/c)$, and uses discontinuous Galerkin (DG) methods for phase-space discretization combined with implicit-explicit time stepping. A key development is a nonlinear neutrino–matter coupling algorithm based on nested fixed-point iteration with Anderson acceleration, enabling fully implicit treatment of collisional processes, including energy-coupling interactions such as neutrino–electron scattering and pair production. Coupling to finite-volume (FV) hydrodynamics is achieved through a hybrid DG-FV representation of the fluid variables and operator-split evolution within FLASH-X. The implementation is verified using basic transport tests with idealized opacities and relaxation and deleptonization problems with tabulated microphysics. Spherically symmetric CCSN simulations demonstrate accuracy and robustness of the coupled scheme, including close agreement with the CCSN simulation code Chimera. An axisymmetric CCSN simulation further demonstrates the viability of DG-based neutrino transport for multidimensional supernova modeling within FLASH-X. thornado’s neutrino-transport solver is GPU-enabled using OpenMP offloading or OpenACC, and all CCSN applications included in this work use the GPU implementation. Together, these results establish a foundation for future enhancements in physics fidelity, numerical algorithms, and computational performance, for increasingly realistic large-scale CCSN simulations.

Endeve, Eirik [Oak Ridge National Laboratory (ORNL↗
NASA NTRS1975

Relativity experiment on Helios - A status report

The relativity experiment on Helios (Experiment 11) uses S-band and Doppler data, and spacecraft-solar-orbital data to measure the effects of general relativity in the solar system and the quadrupole moment in the solar gravitational field. Specifically, Experiment 11 is converned with measuring the following effects: (1) relativistic orbital corrections described by two parameters of the space-time metric which are both equal to unity in Einstein's theory; (2) orbital perturbations caused by a finite quadrupole moment of an oblate sun, described by zonal harmonics in the solar gravitational field.

Anderson, J. D.↗
NASA NTRS1986

Accurate ab initio calculations which demonstrate a 3 Pi u ground state for Al2

The spectroscopic parameters and separations between the three low-lying X 3 Pi u, A 3 Sigma g -, and a 1 Sigma g + states of Al2 are studied as a function of both the one-particle and n-particle basis set. Approximate correlation treatments are calibrated against full Cl calculations correlating the six valence electrons in a double-zeta plus two d-function basis set. Since the CASSCF/MRCI 3 Pi u to 3 Sigma g - separation is in excellent agreement wtih the FCI value, the MRCI calculations were carried out in an extended (20s13p6d4f)/(6s5p3d2f) gaussian basis. Including a small correction for relativistic effects, the best estimate is that 3 Sigma g - state lies 174/cm above the 3 Pi u ground state. The 1 Sigma g + state lies at least 2000/cm higher in energy. At the CPF level, inclusion of 2s and 2p correlation has little effect on D sub e, reduces T sub e by only 26/cm, and shortens the bond lengths by about 0.02 a sub o. Further strong support for a 3 Pi u ground state comes from the experimental absorption spectra, since both observed transitions can be convincingly assigned as 3 Pi u yields 3 Pi g. The (2) 3 Pi g state is observed to be sensitive to the level of correlation treatment, and to have its minimum shifted to shorter rho values, such that the strongest experimental absorption peak probably corresponds to the 0 yields 2 transition.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2020

Tidal Disruptions of Main-sequence Stars. IV. Relativistic Effects and Dependence on Black Hole Mass

Using a suite of fully relativistic hydrodynamic simulations applied to main-sequence stars with realistic internal density profiles, we examine full and partial tidal disruptions across a wide range of black hole mass( MM105 105BH7)and stellar mass (MM0.33) as larger MBH leads to stronger relativistic effects. For fixed Må, as MBH increases, the ratio of the maximum pericenter distance yielding full disruptions (t) to its Newtonian prediction rises rapidly, becoming triple the Newtonian value for= ́MM510BH7, while the ratio of the energy width of the stellar debris for full disruptions to the Newtonian prediction decreases steeply, resulting in a factor of 2 correction at= ́MM510BH7. We provide approximate formulae that express the relativistic corrections of both t and the energy width relative to their Newtonian approximate estimates. For partial disruptions, we find that the fractional remnant mass for a given ratio of the pericenter to t is higher for larger MBH. These results have several implications. As MBH increases above~M107, the cross section for complete disruptions is suppressed by competition with direct capture. However, the cross-section ratio for partial to complete disruptions depends only weakly on MBH. The relativistic correction to the debris energy width delays the time of peak mass-return rate and diminishes the magnitude of the peak return rate. ForMM10BH7, the MBH-dependence of the full disruption cross section and the peak mass-return rate and time is influenced more by relativistic effects than by Newtonian dynamics.

Taeho Ryu↗
NASA NTRS2020

Tidal Disruptions of Main-sequence Stars. IV. Relativistic Effects and Dependence on Black Hole Mass

Using a suite of fully relativistic hydrodynamic simulations applied to main-sequence stars with realistic internal density profiles, we examine full and partial tidal disruptions across a wide range of black hole mass (10(exp 5)≤M(BH)/M(ʘ)≤5 x 10(exp 7) and stellar mass (0.3≤M(*)/M(ʘ)≤3) as larger M(BH) leads to stronger relativistic effects. For fixed M( ), as M(BH) increases, the ratio of the maximum pericenter distance yielding full disruptions ( ) to its Newtonian prediction rises rapidly, becoming triple the Newtonian value for M(BH)=5 x 10(exp 7)M(ʘ), while the ratio of the energy width of the stellar debris for full disruptions to the Newtonian prediction decreases steeply, resulting in a factor of 2 correction at M(BH)=5 x 10(exp 7)M(ʘ). We provide approximate formulae that express the relativistic corrections of both R(t) and the energy width relative to their Newtonian approximate estimates. For partial disruptions, we find that the fractional remnant mass for a given ratio of the pericenter to R(t) is higher for larger M(BH). These results have several implications. As M(BH) increases above ~10(exp 7)M(ʘ), the cross section for complete disruptions is suppressed by competition with direct capture. However, the cross-section ratio for partial to complete disruptions depends only weakly on M(BH). The relativistic correction to the debris energy width delays the time of peak mass-return rate and diminishes the magnitude of the peak return rate. For M(BH)≳10(exp 7)M(ʘ), the M(BH)-dependence of the full disruption cross section and the peak mass-return rate and time is influenced more by relativistic effects than by Newtonian dynamics.

Taeho Ryu↗
DOE OSTI2023

Improved calibration of rf cavities for relativistic electron beams: Effects of secondary corrections and experimental verification

In the aspect of longitudinal beam bunching, the bunching strength can be controlled by the rf cavity phase and voltage. However, these machine parameters are different from those that interact with the beam itself. In order to gain control of the beam-cavity interaction, cavity calibration must be performed. Furthermore, it relies on fitting the beam energy gain versus cavity phase to a calibration function. Under the conventional assumption of relativistic beam conditions, the calibration function is a first harmonic sinusoidal function (a sinusoidal function with a period of 2π). However, this expression is insufficient for a high-voltage bunching cavity. Due to beam acceleration inside the cavity, an energy bias and a second harmonic function should be included to modify the conventional calibration function, even for a relativistic electron beam. In this paper, we will derive this modification and provide a comparison to both the Coherent Electron Cooling Experiment and the IMPACT T simulation, respectively.

43 PARTICLE ACCELERATORS↗
NASA NTRS1986

Relativistic effects in local inertial frames

The concept of a generalized Fermi frame is introduced with the aim of describing the relativistic effects due to a third, distant body (such as the sun) upon the motion of an earth satellite. This extends Fermi's construction of a local inertial frame to the case in which there are local gravitating masses. This is done in the slow-motion, weak-field approximation by splitting the metric into an external part and a local part; Fermi's construction of local inertial coordinates defined with respect to the external metric is then used to transform the complete metric. The results show that the main relativistic effects on an earth satellite are due to the nonlinear correction in the earth's own Schwarzschild field. There are much smaller relativistic corrections in the tidal field of the sun, and an earth-sun interaction term. The spatial axes of the local frame also undergo geodetic precession. Particular care must be taken with respect to the definition of the time coordinate in the generalized Fermi frame in order that the unit of time be consistent with readings of reasonable physical clocks on earth's surface. Also discussed more rigorously is the generalized Fermi frame for a system of two bodies revolving in circular orbits around a common barycenter.

Ashby, Neil↗
NASA NTRS2021

Speed Limits for Radiation-driven SMBH Winds

Context. Ultra-fast outflows (UFOs) have become an established feature in analyses of the X-ray spectra of active galactic nuclei (AGN). According to the standard picture, they are launched at accretion disc scales with relativistic velocities, up to 0.3-0.4 times the speed of light. Their high kinetic power is enough to induce an efficient feedback on a galactic scale, possibly contributing to the co-evolution between the central supermassive black hole (SMBH) and the host galaxy. It is, therefore, of paramount importance to gain a full understanding of UFO physics and, in particular, of the forces driving their acceleration and the relation to the accretion flow from which they originate. Aims. In this paper, we investigate the impact of special relativity effects on the radiative pressure exerted onto the outflow. The radiation received by the wind decreases for increasing outflow velocity, v, implying that the standard Eddington limit argument has to be corrected according to v. Due to the limited ability of the radiation to counteract the black hole gravitational attraction, we expect to find lower typical velocities with respect to the non-relativistic scenario. Methods. We integrated the relativistic-corrected outflow equation of motion for a realistic set of starting conditions. We concentrated on a range of ionisations, column densities, and launching radii consistent with those typically estimated for UFOs. We explore a one-dimensional, spherical geometry and a three-dimensional setting with a rotating, thin accretion disc. Results. We find that the inclusion of special relativity effects leads to sizeable differences in the wind dynamics and that v is reduced up to 50% with respect to the non-relativistic treatment. We compare our results with a sample of UFOs from the literature and we find that the relativistic-corrected velocities are systematically lower than the reported ones, indicating the need for an additional mechanism, such as magnetic driving, to explain the highest velocity components. Finally, we note that these conclusions, derived for AGN winds, are generally applicable.

A Luminari↗
DOE OSTI2022

Stochastic evaluation of four-component relativistic second-order many-body perturbation energies: A potentially quadratic-scaling correlation method

A second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy is evaluated stochastically by integrating 13-dimensional products of four-component spinors and Coulomb potentials. The integration in the real space of electron coordinates is carried out by the Monte Carlo (MC) method with the Metropolis sampling, whereas the MC integration in the imaginary-time domain is performed by the inverse-CDF (cumulative distribution function) method. The computational cost to reach a given relative statistical error for spatially compact but heavy molecules is observed to be no worse than cubic and possibly quadratic with the number of electrons or basis functions. This is a vast improvement over the quintic scaling of the conventional, deterministic second-order many-body perturbation method. The algorithm is also easily and efficiently parallelized with demonstrated 92% strong scalability going from 64 to 4096 processors for a fixed job size.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1998

Inverse Compton Scattering in Mildly Relativistic Plasma

We investigated the effect of inverse Compton scattering in mildly relativistic static and moving plasmas with low optical depth using Monte Carlo simulations, and calculated the Sunyaev-Zel'dovich effect in the cosmic background radiation. Our semi-analytic method is based on a separation of photon diffusion in frequency and real space. We use Monte Carlo simulation to derive the intensity and frequency of the scattered photons for a monochromatic incoming radiation. The outgoing spectrum is determined by integrating over the spectrum of the incoming radiation using the intensity to determine the correct weight. This method makes it possible to study the emerging radiation as a function of frequency and direction. As a first application we have studied the effects of finite optical depth and gas infall on the Sunyaev-Zel'dovich effect (not possible with the extended Kompaneets equation) and discuss the parameter range in which the Boltzmann equation and its expansions can be used. For high temperature clusters (k(sub B)T(sub e) greater than or approximately equal to 15 keV) relativistic corrections based on a fifth order expansion of the extended Kompaneets equation seriously underestimate the Sunyaev-Zel'dovich effect at high frequencies. The contribution from plasma infall is less important for reasonable velocities. We give a convenient analytical expression for the dependence of the cross-over frequency on temperature, optical depth, and gas infall speed. Optical depth effects are often more important than relativistic corrections, and should be taken into account for high-precision work, but are smaller than the typical kinematic effect from cluster radial velocities.

Molnar, S. M.↗
DOE OSTI2020

Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory

Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system. An important exact constraint for the construction of approximations is to recover the correct non-relativistic large-Z expansions for the corresponding energies of neutral atoms with atomic number Z and electron number N = Z, which are correct to leading order (–0.221 Z 5/3 and –0.021 Z ln Z respectively) even in the lowest-rung or local density approximation. We find that hydrogenic densities lead to E x (N,Z) ≈ –0.354 N 2/3 Z (as known before only for Z >> N >> 1) and E c ≈ –0.02 N ln N . These asymptotic estimates are most correct for atomic ions with large N and Z >> N, but we find that they are qualitatively and semi- quantitatively correct even for small N and for N ≈ Z. The large-N asymptotic behavior of the energy is pre-figured in small-N atoms and atomic ions, supporting the argument that widely-predictive approximate density functionals should be designed to recover the correct asymptotics. Here, it is shown that the exact Kohn-Sham correlation energy, when calculated from the pure ground-state wavefunction, should have no contribution proportional to Z in the Z → ∞ limit for any fixed N.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1999

Correlation Consistent Basis Sets for In

Correlation consistent basis sets are developed for a 13 electron correlation treatment of In atom. The basis sets are used in all-electron (AE) and effective core potential (ECP) calculations. The atomization energies of InCl and InCl3 are used as a test of the basis set. The results are extrapolated to the complete basis set (CBS) limit. The AE and ECP CCSD(T) CBS values are in very good mutal when the AE values are corrected for scalar relativistic effects. The best computed values are in good agreement with experiment.

Bauschlicher, Charles W., Jr.↗