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Results for “Self-consistent methods”

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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786 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Correlation effects on coupled electronic and structural properties of doped rare-earth trihydrides

Rare-earth trihydride (𝑅⁢H 3 ) compounds exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoretical studies of these materials typically rely on density functional theory (DFT), including the use of small supercells that may underestimate strong correlation effects and structural distortions which in turn may influence their metallicity. Here, we elucidate the roles of lattice distortions and correlation effects on the electronic properties of pristine and doped 𝑅⁢H 3 compounds by adopting DFT +U and quantum Monte Carlo (QMC) methods. Linear-response constrained DFT (LR-cDFT) methods find Hubbard U ≈ 2 eV for 𝑅 𝑑 orbitals and U ≈ 6 eV for H 𝑠 ⁡/N 𝑝 /O 𝑝 orbitals. The small U on Lu 𝑑 orbitals is consistent with QMC calculations on LuH 3 and LuH 2.875 ⁢N 0.125 . In pure face-centered-cubic (FCC) 𝑅⁢H 3 (𝑅 = Lu,Y) compounds, neither DFT nor DFT +U with the self-consistently determined U is enough to create a band gap, however a supercell with hydrogen distortions creates a small gap whose magnitude increases when performing DFT +U with self-consistently determined U values. Furthermore, correlation effects, in turn, have a moderate influence on the coupled structural and electronic properties of doped 𝑅⁢H 3 compounds and may be important when considering the competition between structural distortions and superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Unified Approach to Polarons and Phonon-Induced Band Structure Renormalization

Ab initio calculations of the phonon-induced band structure renormalization are currently based on the perturbative Allen-Heine theory and its many-body generalizations. These approaches are unsuitable to describe materials where electrons form localized polarons. Here, we develop a self-consistent, many-body Green’s function theory of band structure renormalization that incorporates localization and self-trapping. Here, we show that the present approach reduces to the Allen-Heine theory in the weak-coupling limit, and to total energy calculations of self-trapped polarons in the strong-coupling limit. To demonstrate this methodology, we reproduce the path-integral results of Feynman and diagrammatic Monte Carlo calculations for the Fröhlich model at all couplings, and we calculate the zero point renormalization of the band gap of an ionic insulator including polaronic effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Radiative Particle-in-Cell Simulations of Turbulent Comptonization in Magnetized Black-Hole Coronae

We report results from the first radiative particle-in-cell simulations of strong Alfvénic turbulence in plasmas of moderate optical depth. The simulations are performed in a local 3D periodic box and self-consistently follow the evolution of radiation as it interacts with a turbulent electron-positron plasma via Compton scattering. We focus on the conditions expected in magnetized coronae of accreting black holes and obtain an emission spectrum consistent with the observed hard state of Cyg X-1. Most of the turbulence power is transferred directly to the photons via bulk Comptonization, shaping the peak of the emission around 100 keV. The rest is released into nonthermal particles, which generate the MeV spectral tail. As a result, the method presented here shows promising potential for ab initio modeling of various astrophysical sources and opens a window into a new regime of kinetic plasma turbulence.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Peculiarities of the Self-Action of Inclined Wave Beams Incident on a Discrete System of Optical Fibers

Based on a discrete nonlinear Schrödinger equation (DNSE), we studied analytically and numerically the peculiarities of the self-action of one-dimensional quasi-optic wave beams injected into a spatially inhomogeneous medium consisting of a set of equidistant mutually coupled optical fibers. A variational approach allowing the prediction of the global evolution of localized fields with the initially plane phase front was developed. The self-consistent equations are obtained for the main parameters of such beams (the position of the center of mass, the effective width, and linear and quadratic phase-front corrections) in the aberrationless approximation. The case of radiation incident on a periodic system of nonlinear optical fibers at an angle to the axis oriented along them is analyzed in detail. It is shown that for the radiation power exceeding a critical value, the self-focusing of the wave field is observed, which is accompanied by the shift of the intensity maximum followed by the concentration of the main part of radiation only in one of the structural elements of the array under study. In this case, the beams propagate along paths considerably different from linear and the direction of their propagation changes compared to the initial direction. Asymptotic expressions are found that allow us to estimate the self-focusing length and to determine quite accurately the final position of a point with the maximum field amplitude after radiation trapping a channel. The results of the qualitative study of the possible self-channeling regimes for wave beams in a system of weakly coupled optical fibers in the aberrationless approximation are compared with the results of direct numerical simulations within the DNSE framework.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

The Importance of Being Inconsistent

We review the role of self-consistency in density functional theory (DFT). We apply a recent analysis to both Kohn–Sham and orbital-free DFT, as well as to partition DFT, which generalizes all aspects of standard DFT. In each case, the analysis distinguishes between errors in approximate functionals versus errors in the self-consistent density. This yields insights into the origins of many errors in DFT calculations, especially those often attributed to self-interaction or delocalization error. In many classes of problems, errors can be substantially reduced by using better densities. Finally, we review the history of these approaches, discuss many of their applications, and give simple pedagogical examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

CRYSTAL CHEMISTRY OF THREE-COMPONENT WHITE DWARFS AND NEUTRON STAR CRUSTS: PHASE STABILITY, PHASE STRATIFICATION, AND PHYSICAL PROPERTIES

A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate structures are “bred” by a genetic algorithm and optimized at constant pressure under the assumption of linear response (Thomas–Fermi) charge screening. Subsequent phase equilibria calculations reveal eight distinct crystal structures in the T = 0 bulk phase diagrams, five of which are complicated multinary structures not previously predicted in the context of compact object astrophysics. Frequent instances of geometrically similar but compositionally distinct phases give insight into structural preferences of systems with pairwise Yukawa interactions, including and extending to the regime of low-density colloidal suspensions made in a laboratory. As an application of these main results, we self-consistently couple the phase stability problem to the equations for a self-gravitating, hydrostatically stable white dwarf, with fixed overall composition. To our knowledge, this is the first attempt to incorporate complex multinary phases into the equilibrium phase-layering diagram and mass–radius-composition dependence, both of which are reported for He–C–O and C–O–Ne white dwarfs. Finite thickness interfacial phases (“interphases”) show up at the boundaries between single-component body-centered cubic (bcc) crystalline regions, some of which have lower lattice symmetry than cubic. A second application—quasi-static settling of heavy nuclei in white dwarfs—builds on our equilibrium phase-layering method. Tests of this nonequilibrium method reveal extra phases that play the role of transient host phases for the settling species.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

WHITE DWARF MERGERS ON ADAPTIVE MESHES. I. METHODOLOGY AND CODE VERIFICATION

The Type Ia supernova (SN Ia) progenitor problem is one of the most perplexing and exciting problems in astrophysics, requiring detailed numerical modeling to complement observations of these explosions. One possible progenitor that has merited recent theoretical attention is the white dwarf (WD) merger scenario, which has the potential to naturally explain many of the observed characteristics of SNe Ia. To date there have been relatively few self-consistent simulations of merging WD systems using mesh-based hydrodynamics. This is the first paper in a series describing simulations of these systems using a hydrodynamics code with adaptive mesh refinement. In this paper we describe our numerical methodology and discuss our implementation in the compressible hydrodynamics code CASTRO, which solves the Euler equations, and the Poisson equation for self-gravity, and couples the gravitational and rotation forces to the hydrodynamics. Standard techniques for coupling gravitation and rotation forces to the hydrodynamics do not adequately conserve the total energy of the system for our problem, but recent advances in the literature allow progress and we discuss our implementation here. We present a set of test problems demonstrating the extent to which our software sufficiently models a system where large amounts of mass are advected on the computational domain over long timescales. Future papers in this series will describe our treatment of the initial conditions of these systems and will examine the early phases of the merger to determine its viability for triggering a thermonuclear detonation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Self-luminous and Irradiated Exoplanetary Atmospheres Explored with HELIOS

We present new methodological features and physical ingredients included in the one-dimensional radiative transfer code HELIOS, improving the hemispheric two-stream formalism. We conduct a thorough intercomparison survey with several established forward models, including COOLTLUSTY and PHOENIX, and find satisfactory consistency with their results. Then, we explore the impact of (i) different groups of opacity sources, (ii) a stellar path length adjustment, and (iii) a scattering correction on self-consistently calculated atmospheric temperatures and planetary emission spectra. First, we observe that temperature–pressure (T–P) profiles are very sensitive to the opacities included, with metal oxides, hydrides, and alkali atoms (and ionized hydrogen) playing an important role in the absorption of shortwave radiation (in very hot surroundings). Moreover, if these species are sufficiently abundant, they are likely to induce nonmonotonic T–P profiles. Second, without the stellar path length adjustment, the incoming stellar flux is significantly underestimated for zenith angles above 80°, which somewhat affects the upper atmospheric temperatures and the planetary emission. Third, the scattering correction improves the accuracy of the computation of the reflected stellar light by ∼10%. We use HELIOS to calculate a grid of cloud-free atmospheres in radiative–convective equilibrium for self-luminous planets for a range of effective temperatures, surface gravities, metallicities, and C/O ratios to be used by planetary evolution studies. Furthermore, we calculate dayside temperatures and secondary eclipse spectra for a sample of exoplanets for varying chemistry and heat redistribution. These results may be used to make predictions on the feasibility of atmospheric characterizations with future observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Bayesian Characterization of Main-sequence Binaries in the Old Open Cluster NGC 188

The binary fractions of open and globular clusters yield powerful constraints on their dynamical state and evolutionary history. We apply publicly available Bayesian analysis tools to a UBV RIJHK {sub S} photometric catalog of the open cluster NGC 188 to detect and characterize photometric binaries along the cluster main sequence. This technique has the advantage of self-consistently handling photometric errors, missing data in various bandpasses, and star-by-star prior constraints on cluster membership. Simulations are used to verify uncertainties and quantify selection biases in our analysis, illustrating that among binaries with mass ratios >0.5, we recover the binary fraction to better than 7% in the mean, with no significant dependence on binary fraction and a mild dependence on assumed mass-ratio distribution. Using our photometric catalog, we recover the majority (65% ± 11%) of spectroscopically identified main-sequence binaries, including eight of the nine with spectroscopically measured mass ratios. Accounting for incompleteness and systematics, we derive a mass-ratio distribution that rises toward lower mass ratios (within our q > 0.5 analysis domain). We observe a raw binary fraction for solar-type main-sequence stars with mass ratios q > 0.5 of 42% ± 4%, independent of the assumed mass-ratio distribution to within its uncertainties, consistent with literature values for old open clusters but significantly higher than the field solar-type binary fraction. We confirm that the binaries identified by our method are more concentrated than single stars, in agreement with previous studies, and we demonstrate that the binary nature of those candidates that remain unidentified spectroscopically is strongly supported by photometry from Gaia DR2.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Orbits and Masses of Binaries from Speckle Interferometry at SOAR

We present results from Speckle inteferometric observations of 15 visual binaries and one double-line spectroscopic binary, carried out with the HRCam Speckle camera of the SOAR 4.1 m telescope. These systems were observed as a part of an on-going survey to characterize the binary population in the solar vicinity, out to a distance of 250 pc. We obtained orbital elements and mass sums for our sample of visual binaries. The orbits were computed using a Markov Chain Monte Carlo algorithm that delivers maximum likelihood estimates of the parameters, as well as posterior probability density functions that allow us to evaluate their uncertainty. Their periods cover a range from 5 yr to more than 500 yr; and their spectral types go from early A to mid M, implying total system masses from slightly more than 4M{sub ⊙} down to 0.2M {sub ⊙}. They are located at distances between approximately 12 and 200 pc, mostly at low Galactic latitude. For the double-line spectroscopic binary YSC8, we present the first combined astrometric/radial-velocity orbit resulting from a self-consistent fit, leading to individual component masses of 0.897 ± 0.027 M {sub ⊙} and 0.857 ± 0.026 M {sub ⊙}; and an orbital parallax of 26.61 ± 0.29 mas, which compares very well with the Gaia DR2 trigonometric parallax (26.55 ± 0.27 mas). In combination with published photometry and trigonometric parallaxes, we place our objects on an H-R diagram and discuss their evolutionary status. We also present a thorough analysis of the precision and consistency of the photometry available for them.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Properties of Turbulence in the Reconnection Exhaust: Numerical Simulations Compared with Observations

The properties of the turbulence that develops in the outflows of magnetic reconnection have been investigated using self-consistent plasma simulations, in three dimensions. As commonly observed in space plasmas, magnetic reconnection is characterized by the presence of turbulence. In this study, we provide a direct comparison of our simulations with reported observations of reconnection events in the magnetotail, investigating the properties of the electromagnetic field and the energy conversion mechanisms. In particular, simulations show the development of a turbulent cascade consistent with spacecraft observations, statistics of the dissipation mechanisms in the turbulent outflows similar to the ones observed in reconnection jets in the magnetotail, and that the properties of turbulence vary as a function of the distance from the reconnecting X-line.

79 ASTRONOMY AND ASTROPHYSICS↗