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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A numerical Poisson solver with improved radial solutions for a self-consistent locally scaled self-interaction correction method

Abstract The universal applicability of density functional approximations is limited by self-interaction error made by these functionals. Recently, a novel one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each point in space by scaling the exchange-correlation and Coulomb energy densities was proposed. The locally scaled SIC (LSIC) method is exact for the one-electron densities, and unlike the well-known Perdew–Zunger SIC (PZSIC) method recovers the uniform electron gas limit of the uncorrected density functional approximation, and reduces to PZSIC method as a special case when isoorbital indicator is set to the unity. Here, we present a numerical scheme that we have adopted to evaluate the Coulomb potential of the electron density scaled by the iso-orbital indicator required for the self-consistent LSIC calculations. After analyzing the behavior of the finite difference method (FDM) and the green function solution to the radial part of the Poisson equation, we adopt a hybrid approach that uses the FDM for the Coulomb potential due to the monopole and the GF for all higher-order terms. The performance of the resultant hybrid method is assessed using a variety of systems. The results show improved accuracy than earlier numerical schemes. We also find that, even with a generic set of radial grid parameters, accurate energy differences can be obtained using a numerical Coulomb solver in standard density functional studies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

A wide-range thermodynamically consistent constitutive model for dynamic loading of partially saturated porous media

SUMMARY This paper presents a novel thermodynamically consistent constitutive model for partially saturated porous rocks across a wide range of conditions. The material states generated behind the shock wave from an explosive source can vary significantly, ranging from crushed and melted rock near the source to a poroelastic medium in the far field. In the model, rock strength is determined by the effective pressure, which is calculated using two independent equations of state: one for the solid rock and another for the pore fluid. The model accounts for shock-induced liquefaction resulting from fluid pressure buildup in the pore spaces near the explosive source. Simultaneously, it describes the increase in wave propagation speed due to elastic pore contraction in both dry and partially saturated rocks. This model is applied to investigate how fluid saturation affects the amplitude and shape of the generated waves, as well as the residual stress surrounding the cavity formed by spherical explosions.

Vorobiev, Oleg [Lawrence Livermore National Labora↗
DOE OSTI2021

Consistency of cosmic shear analyses in harmonic and real space

ABSTRACT Recent cosmic shear studies have reported discrepancies of up to 1σ on the parameter ${S_{8}=\sigma _{8}\sqrt{{\Omega _{\rm m}}/0.3}}$ between the analysis of shear power spectra and two-point correlation functions, derived from the same shear catalogues. It is not a priori clear whether the measured discrepancies are consistent with statistical fluctuations. In this paper, we investigate this issue in the context of the forthcoming analyses from the third year data of the Dark Energy Survey (DES Y3). We analyse DES Y3 mock catalogues from Gaussian simulations with a fast and accurate importance sampling pipeline. We show that the methodology for determining matching scale cuts in harmonic and real space is the key factor that contributes to the scatter between constraints derived from the two statistics. We compare the published scales cuts of the KiDS, Subaru-HSC, and DES surveys, and find that the correlation coefficients of posterior means range from over 80 per cent for our proposed cuts, down to 10 per cent for cuts used in the literature. We then study the interaction between scale cuts and systematic uncertainties arising from multiple sources: non-linear power spectrum, baryonic feedback, intrinsic alignments, uncertainties in the point spread function, and redshift distributions. We find that, given DES Y3 characteristics and proposed cuts, these uncertainties affect the two statistics similarly; the differential biases are below a third of the statistical uncertainty, with the largest biases arising from intrinsic alignment and baryonic feedback. While this work is aimed at DES Y3, the tools developed can be applied to Stage-IV surveys where statistical errors will be much smaller.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Self-consistent microscopic calculations for electron captures on nuclei in core-collapse supernovae

Calculations for electron capture rates on nuclei with atomic numbers between 𝑍 = 20 and 𝑍 = 52 are performed in a self-consistent finite-temperature covariant energy density functional theory within the relativistic quasiparticle random-phase approximation. Electron captures on these nuclei contribute most to reducing the electron fraction during the collapse phase of core-collapse supernovae. The rates include contributions from allowed (Gamow-Teller) and first-forbidden (FF) transitions, and it is shown that the latter become dominant at high stellar densities and temperatures. Temperature-dependent effects such as Pauli unblocking and transitions from thermally excited states are also included. The new rates are implemented in a spherically symmetric one-dimensional simulation of the core-collapse phase. The results indicate that the increase in electron capture rates, due to inclusion of FF transitions, leads to reductions of the electron fraction at nuclear saturation density, the peak neutrino luminosity, and enclosed mass at core bounce. The new rates reaffirm that the most relevant nuclei for the deleptonization situate around the 𝑁 = 50 and 82 shell closures, but, compared to previous simulations, nuclei are less proton rich. Here, the new rates developed in this work are available, and will be of benefit to improve the accuracy of multidimensional supernova simulations.

Electron & muon capture↗
DOE OSTI2026

Unified and Consistent Structure Growth Measurements from Joint ACT, SPT, and Planck CMB Lensing

We present the tightest cosmic microwave background (CMB) lensing constraints to date on the growth of structure by combining CMB lensing measurements from the Atacama Cosmology Telescope (ACT), the South Pole Telescope (SPT), and Planck. Each of these surveys individually provides lensing measurements with similarly high statistical power, achieving signal-to-noise ratios of approximately 40. The combined lensing band powers represent the most precise CMB lensing power spectrum measurement to date with a signal-to-noise ratio of 61 and an amplitude of A lens recon = 1.025 ± 0.017 with respect to the theory prediction from the best-fit CMB Planck-ACT cosmology. The band powers from all three lensing datasets, analyzed jointly, yield a 1.6% measurement of the parameter combination S 8 CMBL ≡ σ 8 ( Ω m / 0.3 ) 0.25 = 0.82 5 - 0.013 + 0.015 . Including dark energy spectroscopic instrument baryon acoustic oscillation (BAO) data improves the constraint on the amplitude of matter fluctuations to σ 8 = 0.829 ± 0.009 (a 1.1% determination). When combining with uncalibrated supernovae from Pantheon+, we present a 4% sound-horizon-independent estimate of H 0 = 66.4 ± 2.5 km s - 1 Mpc - 1 . The joint lensing constraints on structure growth and present-day Hubble rate are fully consistent with a Λ CDM model fit to the primary CMB data from Planck and ACT. While the precise upper limit is sensitive to the choice of data and underlying model assumptions, when varying the neutrino mass sum within the Λ CDM cosmological model, the combination of primary CMB, BAO, and CMB lensing drives the probable upper limit for the mass sum towards lower values, comparable to the minimum mass prior required by neutrino oscillation experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Enhanced antineutrino emission from 𝛽 decay in core-collapse supernovae with self-consistent weak decay rates

Nuclear weak-interaction rates are known to exert a prominent effect in the late stages of stellar collapse. Despite their importance, most studies to date on core-collapse supernovae (CCSNe) have focused primarily on the effects of electron captures, neglecting 𝛽 decay contributions. In this work, we present the first CCSNe simulation incorporating global 𝛽 decay rates from a microscopic theory. These are enabled by a large-scale evaluation of both electron capture and 𝛽 decay rates, obtained self-consistently utilizing the relativistic energy density functional theory and finite-temperature quasiparticle random-phase approximation. Including 𝛽 decay leads to a dramatic enhancement of the pre-bounce antineutrino signal as the antineutrino emissivity increases by more than two orders of magnitude and the luminosity by a factor of 50 relative to thermal emission alone, while the average antineutrino energy increases by over 1 MeV. Furthermore, it is expected that these new rates could help us constrain the model uncertainties related to weak-interaction processes, improving the prediction of antineutrino signal during the final stages of stellar death.

Beta decay↗
DOE OSTI2021

Variational Self-Consistent Theory for Beam-Loaded Cavities

A new variational theory is presented for beam loading in microwave cavities. The beam{field interaction is formulated as a dynamical interaction whose stationarity according to Hamilton’s principle will naturally lead to steady-state solutions that indicate how a cavity’s resonant frequency, Q and optimal coupling coefficient will detune as a result of the beam loading. A driven cavity Lagrangian is derived from first principles, including the effects of cavity wall losses, input power and beam interaction. The general formulation is applied to a typical klystron input cavity to predict the appropriate detuning parameters required to maximize the gain (or modulation depth) in the average Lorentz factor boost, (Δ γ). Numerical examples are presented, showing agreement with the general detuning trends previously observed in the literature. The developed formulation carries several advantages for beam-loaded cavity structures. It provides a self-consistent model for the dynamical (nonlinear) beam{field interaction, a procedure for maximizing gain under beam-loading conditions, and a useful set of parameters to guide cavity-shape optimization during the design of beam-loaded systems. Enhanced clarity of the physical picture underlying the problem seems to be gained using this approach, allowing straightforward inclusion or exclusion of different field configurations in the calculation and expressing the final results in terms of measurable quantities. Two field configurations are discussed for the klystron input cavity, using finite magnetic confinement or no confinement at all. Formulating the problem in a language that is directly accessible to the powerful techniques found in Hamiltonian dynamics and canonical transformations may potentially carry an additional advantage in terms of analytical computational gains, under suitable conditions

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Quasiparticle self-consistent G W band structure of CrN

The band structures of CrN are calculated using the quasiparticle self-consistent GW approach in both the low-temperature antiferromagnetic (AFM) [110] 2 Pmna orthorhombic phase and in a hypothetical ferromagnetic phase representing the paramagnetic cubic state in a saturating magnetic field. A gap of about 1 eV is found in the AFM state, while the ferromagnetic band structure is found to be half metallic. Another hypothetical AFM-1 structure [001] 1 is further considered and gives a smaller band gap. The orbital nature of the bands is studied and reveals a gap between Cr-d states, indicating a strongly correlated behavior. Here, optical dielectric functions are calculated from the interband transitions and compared to experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quasiparticle self-consistent $GW$ energy band calculations for $\mathrm{Ge_3N_4}$ phases

Quasiparticle self-consistent GW (G Green's function, W screened Coulomb interaction) band structure calculations are presented for the α, β, and γ phases of Ge 3 N 4 . The GW corrections to the gap are substantial and the gaps are found to be 3.85, 3.86, and 3.56 eV for α, β, γ respectively, at the experimental lattice constants. Only the β phase has a direct gap. The α and β phases, which are closely related to each other in crystal structure, are consequently also found to have rather similar band structures. Nonetheless, some significant differences are found near the valence band maximum, which are related to the different interlayer interactions in the c direction. In the cubic spinel phase, the conduction band minima of s and p character are found close to each other. Effective masses are calculated for the relevant valence and conduction band edges and for the cubic case analyzed in terms of the Kohn-Luttinger effective Hamiltonian. Finally, the optical response functions from direct interband transitions are calculated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Electron correlations in the cubic paramagnetic perovskite Sr ( V , Mn ) O 3 : Results from fully self-consistent self-energy embedding calculations

In this study, we use the thermodynamically consistent and conserving self-energy embedding theory (SEET) to study the spectra of the prototypical undistorted cubic perovskites SrVO 3 and SrMnO 3 . In the strongly correlated metallic SrVO 3 we find that the usual attribution of the satellite peaks at –1.8 eV to Hund or Hubbard physics in the t 2 g orbitals is inconsistent with our calculations. In the strongly correlated insulator SrMnO 3 we recover insulating behavior due to a feedback effect between the strongly correlated orbitals and the weakly correlated environment. Our calculation shows a systematic convergence of spectral features as the space of strongly correlated orbitals is enlarged, paving the way to a systematic parameter-free study of correlated perovskites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

First-principles calculations of metal surfaces. I. Slab-consistent bulk reference for convergent surface properties

The first-principles computation of the surfaces of metals is typically accomplished through slab calculations of finite thickness. The extraction of a convergent surface formation energy from slab calculations is dependent upon defining an appropriate bulk reference energy. I describe a method for an independently computed, slab-consistent bulk reference that leads to convergent surface formation energies from slab calculations that also provides realistic uncertainties for the magnitude of unavoidable nonlinear divergence in the surface formation energy with slab thickness. In conclusion, the accuracy is demonstrated on relaxed, unreconstructed low-index aluminum surfaces with slabs with up to 35 layers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Ab initio self-consistent many-body theory of polarons at all couplings

We present a theoretical framework to describe polarons from first principles within a many-body Green’s function formalism. Starting from a general electron-phonon Hamiltonian, we derive a self-consistent Dyson equation in which the phonon-mediated self-energy is composed by two distinct terms. One term is the Fan-Migdal self-energy and describes dynamic electron-phonon processes, the other term is a contribution to the self-energy originating from the static displacements of the atomic nuclei in the polaronic ground state. The lowest-order approximation to the present theory yields the standard many-body perturbation theory approach to electron-phonon interactions in the limit of large polarons, and the ab initio polaron equations introduced in the limit of small polarons. Here, a practical recipe to implement the present unifying formalism in first-principles calculations is outlined. We apply our method to the Fröhlich model, and obtain remarkably accurate polaron energies at all couplings, in line with Feynman’s polaron theory and diagrammatic Monte Carlo calculations. We also recover the well-known results of Fröhlich and Pekar at weak and strong coupling, respectively. The present approach enables predictive many-body calculations of polarons in real materials at all couplings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Relativistic self-consistent G W : Exact two-component formalism with one-electron approximation for solids

We present a formulation of relativistic self-consistent GW for solids based on the exact two-component formalism with one-electron approximation (X2C1e) and nonrelativistic Coulomb interactions. Our theory allows us to study scalar relativistic effects, spin-orbit coupling, and the interplay of relativistic effects with electron correlation without adjustable parameters. Our all-electron implementation is fully ab initio and does not require a pseudopotential constructed from atomic calculations. We examine the effect of the X2C1e approximation by comparison to the established four-component formalism and reach an excellent agreement. The simplicity of X2C1e enables the construction of higher order theories, such as embedding theories, on top of perturbative calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low-rank approximation of the dielectric matrix

We present an efficient preconditioning technique for accelerating the fixed-point iteration in real-space Kohn-Sham density functional theory (DFT) calculations. The preconditioner uses a low-rank approximation of the dielectric matrix (LRDM) based on Gâteaux derivatives of the residual of fixed-point iteration along appropriately chosen direction functions. We develop a computationally efficient method to evaluate these Gâteaux derivatives in conjunction with the Chebyshev filtered subspace iteration procedure, an approach widely used in large-scale Kohn-Sham DFT calculations. Further, we propose a variant of LRDM preconditioner based on adaptive accumulation of low-rank approximations from previous self-consistent field iterations, and also extend the LRDM preconditioner to spin-polarized Kohn-Sham DFT calculations. We demonstrate the robustness and efficiency of the LRDM preconditioner against other widely used preconditioners on a range of benchmark systems with sizes ranging from ~100 to 1100 atoms (~500–20,000 electrons). The benchmark systems include various combinations of metal-insulating-semiconducting heterogeneous material systems, nanoparticles with localized d orbitals near the Fermi energy, nanofilm with metal dopants, and magnetic systems. In all benchmark systems, the LRDM preconditioner converges robustly within 20–30 iterations. In contrast, other widely used preconditioners show slow convergence in many cases, as well as divergence of the fixed-point iteration in some cases. Lastly, we demonstrate the computational efficiency afforded by the LRDM method, with up to 3.4-fold reduction in computational cost for the total ground-state calculation compared to other preconditioners.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Consistency between reflection momentum-resolved electron energy loss spectroscopy and optical spectroscopy measurements of the long-wavelength density response of Bi 2 Sr 2 CaCu 2 O 8 + x

The density fluctuation spectrum captures many fundamental properties of strange metals. Using momentum-resolved electron energy-loss spectroscopy (M-EELS), we recently showed that the density response of the strange metal Bi 2 Sr 2 CaCu 2 O 8+x (Bi-2212) at large momentum, q, exhibits a constant-in-frequency continuum reminiscent of the marginal Fermi liquid (MFL) hypothesis of the late 1980s. However, reconciling this observation with infrared (IR) optics experiments, which show a well-defined plasmon excitation at q ~ 0, has been challenging. Here we report M-EELS measurements of Bi-2212 using 4× improved momentum resolution, allowing us to reach the optical limit. For momenta q < 0.04 r.l.u., the M-EELS data show a plasmon feature that is quantitatively consistent with IR optics. For q > 0.04 r.l.u., the spectra become incoherent with an MFL-like, constant-in-frequency form. Here we speculate that, at finite frequency, ω, and nonzero q, some attribute of this Planckian metal randomizes the probe electron, causing it to lose information about its own momentum.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

First-principles residual resistivity using a locally self-consistent multiple scattering method

The locally self-consistent multiple scattering (LSMS) method can perform efficient first-principles calculations of systems with a large number of atoms. Here, in this paper, we combine the Kubo-Greenwood equation with LSMS, enabling us to calculate the first-principles residual resistivity of large systems. This has been implemented in the open-source code LSMS . We apply this method to selected pure elements and binary random alloys. The results compare well with experiment, and with values obtained from a first-principles effective medium technique (the Korringa-Kohn-Rostoker coherent potential approximation). We discuss future applications of this method to complex systems where other methods are not applicable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Charge self-consistent density functional theory plus ghost rotationally invariant slave-boson theory for correlated materials

We present a charge self-consistent density functional theory combined with the ghost rotationally invariant slave-boson (DFT+gRISB) formalism for studying correlated materials. Here, this method is applied to SrVO 3 and NiO, representing prototypical correlated metals and charge-transfer insulators. For SrVO 3 , we demonstrate that DFT+gRISB yields an accurate equilibrium volume and effective mass close to experimentally observed values. Regarding NiO, DFT+gRISB enables the simultaneous description of charge-transfer and Mott-Hubbard bands, significantly enhancing the accuracy of the original DFT+RISB approach. Furthermore, the calculated equilibrium volume and spectral function reasonably agree with experimental observations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Consistency of $^{16}O(n,α)$ cross sections

The evaluated $^{16}O(n,α)$ cross sections in the ENDF/B-VIII.0 nuclear data library remain uncertain because of systematic discrepancies in the measured data. In the energy region below the first excited state, R-matrix analyses rely heavily on the inverse reaction, and in particular, they rely on the measured $^{13}C(α,n)^{16}O$ cross sections reported by Bair et al. in 1973 and Harissopulos et al. in 2005. The Harissopulos cross section values are systematically lower than those previously reported by Bair. Here, drawing on the available experimental information, this paper briefly describes and demonstrates that the two sets of measured cross sections are consistent.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗