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At least 145 records · Page 8
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 OSTI2021

Dynamically Collected Local Density using Low-Cost Lidar and its Application to Traffic Models

This article demonstrates the use of traffic density observations collected dynamically in the vicinity of probe vehicles. Fixed position sensors cannot capture the longitudinal evolution of local traffic density in the corridor. In this research, dynamic traffic density observations were collected in a naturalistic driving setting that was free of any controlled experiment biases. Speed from global positioning system and space headway from a light detection and ranging module was collected on one arterial and one freeway segment, 2 and 4mi long, respectively. The combined data frequency was approximately 3Hz. Space headway was used to estimate the local density and consequently to identify the density of a specific location in a corridor. Besides, driver behavior was characterized using the relationship between instantaneous speed and local density under different regimes of the Wiedemann car-following model. Macroscopic traffic stream models were used to investigate the relationship between dynamically collected instantaneous speed and local density. Using the longitudinal evolution of density, precise local density across the corridor can be obtained along with the leader and follower trajectories. A method to identify driver behavior across density ranges was developed for different facility types using a microscopic relationship between instantaneous speed and local density. Overall driving behavior on the freeway segment can be represented by translating the instantaneous speed and local density relationship to macroscopic stream models.

Engineering↗
NASA NTRS1980

Primordial nucleosynthesis and Dirac's large numbers hypothesis

Consideration is given to the analysis of Falik (1979) which attempted to show that the cosmological model proposed by Canuto and Hsieh (1978) in which the gravitational constant varies with time contradicts observations of primordial helium. It is shown that the analysis was based on the assumptions that (1) the energy density of radiation in local thermodynamic equilibrium is approximately equal to the fourth power of the equilibrium temperature, where the product of the equilibrium temperature with the scale factor of the Robertson-Walker metric is constant, and (2) the gravitational constant is approximately equal to the inverse of the time even at early cosmological epochs. These assumptions are demonstrated to be invalid in the scale covariant theory of gravitation used to develop the model, thus negating the conclusion that the Canuto and Hsieh model excludes the primordial synthesis of helium.

Canuto, V.↗
NASA NTRS2003

Mars Global Reference Atmospheric Model (Mars-GRAM) and Database for Mission Design

Mars Global Reference Atmospheric Model (Mars-GRAM 2001) is an engineering-level Mars atmosphere model widely used for many Mars mission applications. From 0-80 km, it is based on NASA Ames Mars General Circulation Model, while above 80 km it is based on Mars Thermospheric General Circulation Model. Mars-GRAM 2001 and MGCM use surface topography from Mars Global Surveyor Mars Orbiting Laser Altimeter. Validation studies are described comparing Mars-GRAM with Mars Global Surveyor Radio Science and Thermal Emission Spectrometer data. RS data from 2480 profiles were used, covering latitudes 75 deg S to 72 deg N, surface to approximately 40 km, for seasons ranging from areocentric longitude of Sun (Ls) = 70-160 deg and 265-310 deg. RS data spanned a range of local times, mostly 0-9 hours and 18-24 hours. For interests in aerocapture and precision landing, comparisons concentrated on atmospheric density. At a fixed height of 20 km, RS density varied by about a factor of 2.5 over ranges of latitudes and Ls values observed. Evaluated at matching positions and times, these figures show average RSMars-GRAM density ratios were generally 1+/-)0.05, except at heights above approximately 25 km and latitudes above approximately 50 deg N. Average standard deviation of RSMars-GRAM density ratio was 6%. TES data were used covering surface to approximately 40 km, over more than a full Mars year (February, 1999 - June, 2001, just before start of a Mars global dust storm). Depending on season, TES data covered latitudes 85 deg S to 85 deg N. Most TES data were concentrated near local times 2 hours and 14 hours. Observed average TES/Mars-GRAM density ratios were generally 1+/-0.05, except at high altitudes (15-30 km, depending on season) and high latitudes (greater than 45 deg N), or at most altitudes in the southern hemisphere at Ls approximately 90 and 180 deg. Compared to TES averages for a given latitude and season, TES data had average density standard deviation about the mean of approximately 2.5% for all data, or approximately 1-4%, depending on time of day and dust optical depth. Average standard deviation of TES/Mars-GRAM density ratio was 8.9% for local time 2 hours and 7.1% for local time 14 hours. Thus standard deviation of observed TES/Mars-GRAM density ratio, evaluated at matching positions and times, is about three times the standard deviation of TES data about the TES mean value at a given position and season.

Justus, C. G.↗
DOE OSTI2022

Assessing the accuracy of compound formation energies with quantum Monte Carlo

Accurately predicting the formation energy of a compound, which describes its thermodynamic stability, is a key challenge in materials physics. Here, we employ a many-body quantum Monte Carlo (QMC) with single-reference trial functions to compute the formation energy of two electronically disparate compounds, the intermetallic VPt2 and the semiconductor CuI, for which standard density functional theory (DFT) predictions using both the Perdew-Burke-Ernzerhof (PBE) and the strongly constrained and appropriately normed (SCAN) density functional approximations deviate markedly from available experimental values. For VPt2, we find an agreement between QMC, SCAN, and PBE0 estimates, which therefore remain in disagreement with the much less exothermic experimental value. For CuI, the QMC result agrees with neither SCAN nor PBE pointing towards DFT exchange-correlation biases, likely related to the localized Cu 3d electrons. Compared to the behavior of some density functional approximations within DFT, spin-averaged QMC exhibits a smaller but still appreciable deviation when compared to experiment. The QMC result is slightly improved by incorporating spin-orbit corrections for CuI and solid I 2 , so that experiment and theory are brought into imperfect but reasonable agreement within about 120 meV/atom.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Data–driven and constrained optimization of semi–local exchange and nonlocal correlation functionals for materials and surface chemistry

Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Herein, we present an empirical approach to simultaneously optimize semi-local exchange and nonlocal correlation of a density functional approximation to improve these energetics. A combination of reference data for solid bulk, surface, and gas-phase chemistry and physical exchange-correlation model constraints leads to the VCML-rVV10 exchange-correlation functional. Owing to the variety of training data, the applicability of VCML-rVV10 extends beyond surface chemistry simulations. It provides optimized gas phase reaction energetics and an accurate description of bulk lattice constants and elastic properties.

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

Probe of the Nearby Interstellar Medium by the Vacant Line of Sight to Beta Cma

The line of sight to Beta CM a was probed by Copernicus observations. This particular line of sight is remarkable for the low mean densities. The density was found to be bar N sub H approximately .002/cu cm. Two separate regions were distinguished: (1) A local nearby HI region extends over a few parsecs from the Sun with a density of the order of 0.1/cu cm and a temperature of 11000 to 12500 K; (2) An HII region lies somewhere beyond the HI region and is spread over about 60pc. Its total hydrogen mean density is of the same order as the HI region, i.e., of approximately 0.1 cu cm and it contains only elements in low ionization state. All the ata are coherent with the picture of a cloud in ionization equilibrium at T approximately 23000 deg K.

Gry, C.↗
DOE OSTI2020

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy–cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.

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

Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes

Multicenter transition-metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information-processing devices and storage units. For any practical application of MCTMs as magnetic units, it is crucial to characterize their magnetic behavior, and in particular, the isotropic magnetic exchange coupling, J, between its magnetic centers. Due to the large size of typical MCTMs, density functional theory is the only practical electronic structure method for evaluating the J coupling. Here, we assess the accuracy of different density functional approximations for predicting the magnetic couplings of eight dinuclear transition-metal complexes, including five dimanganese, two dicopper, and one divanadium with known reliable experimental J couplings spanning from ferromagnetic to strong antiferromagnetic. The density functionals considered include global hybrid functionals which mix semilocal density functional approximations and exact exchange with a fixed admixing parameter, six local hybrid functionals where the admixing parameters are extended to be spatially dependent, the SCAN and r 2 SCAN meta-generalized gradient approximations (GGAs), and two widely used GGAs. We found that global hybrids tested in this work have a tendency to over-correct the error in magnetic coupling parameters from the Perdew–Burke–Ernzerhof (PBE) GGA as seen for manganese complexes. The performance of local hybrid density functionals shows no improvement in terms of bias and is scattered without a clear trend, suggesting that more efforts are needed for the extension from global to local hybrid density functionals for this particular property. The SCAN and r 2 SCAN meta-GGAs are found to perform as well as benchmark global hybrids on most tested complexes. We further analyze the charge density redistribution of meta-GGAs as well as global and local hybrid density functionals with respect to that of PBE, in connection to the self-interaction error or delocalization error.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

A nonlocal theory of an electrostatic sinusoidal density drift instability

The stability of space plasmas in which the macroscopic variables vary in the direction x perpendicular to the magnetic field is usually studied by means of the local approximation, in which the fluctuating potential is assumed to be independent of x. To remove this approximation, a nonlocal problem is studied in which the background density, and hence the fluctuating potentials, are periodic in x. From the linear Vlasov/Poisson equations, a set of coupled, linear, homogeneous, algebraic equations relating the Fourier amplitudes of the eigensolution is derived. The equations are solved numerically and a hierarchy of exact eigenmodes characterized by different growth rates and spatial structures is found. At points where the density gradient is locally zero, the mode amplitude is generally several orders of magnitude lower than the peak amplitude. The dependence of these solutions on the parameters which define the background density perturbation is studied and a correspondence between these nonlocal results and those obtained with the local approximation is demonstrated.

Thomsen, M. F.↗
DOE OSTI2022

Assessing physics of ion temperature gradient turbulence via hierarchical reduced-model representations

In this work, the saturation physics of ion temperature gradient (ITG) turbulence is probed by studying how amplitudes and scalings with key parameters vary across a hierarchy of reduced models. The models derive from nonlinear fluid equations for toroidal ITG turbulence under approximations to the mode coupling interactions in wavenumber space and the representation of turbulent decorrelation. Mode coupling approximations include local-in-wavenumber treatments like the spectral density of flux in quasilinear theory, a truncation to three nonlinearly interacting waves, and the interactions in a cascade to high radial wavenumber mediated by a single zonal flow. Turbulent decorrelation treatments are based on the triplet correlation time with and without eddy damping. Model fidelity is assessed by the scalings and magnitudes of the squared amplitudes of unstable mode, stable mode, and zonal flow with respect to the flow-damping rate and temperature gradient. It is shown that all models reproduce fundamental scalings, provided they incorporate the coupling of unstable mode, stable mode, and zonal flow. Accurate amplitude prediction requires eddy damping in the triplet correlation time and proper representation of the zonal-flow drive by interactions associated with the radial wavenumber cascade.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1979

Numerical calculations of high-altitude differential charging: Preliminary results

A two dimensional simulation program was constructed in order to obtain theoretical predictions of floating potential distributions on geostationary spacecraft. The geometry was infinite-cylindrical with angle dependence. Effects of finite spacecraft length on sheath potential profiles can be included in an approximate way. The program can treat either steady-state conditions or slowly time-varying situations, involving external time scales much larger than particle transit times. Approximate, locally dependent expressions were used to provide space charge, density profiles, but numerical orbit-following is used to calculate surface currents. Ambient velocity distributions were assumed to be isotropic, beam-like, or some superposition of these.

Laframboise, J. G.↗
NASA NTRS1983

Generation of Alfven-ion cyclotron waves on auroral field lines in the presence of heavy ions

Observation of electromagnetic waves in the low-altitude auroral zone at frequencies between the proton and helium gyrofrequencies suggests that Alfven-ion cyclotron waves modified by the presence of helium ions are being excited. Estimates of the growth rates for this mode indicate that the auroral electron beam can provide the free energy for the instability. The effect of the heavy ions is to decrease the group velocity of the waves, leading to larger convective growth. Theoretical wave spectra are computed in the local approximation, which assumes that the gradient scale lengths in density and magnetic field are constant over the ray paths. Narrow banded spectral peaks similar to observations may be produced when the thickness of the electron beam is small (200 m at 3000 km altitude). Narrow beams also limit growth of whistler mode waves, which compete for the free energy of the electron beam.

Lysak, R. L.↗
NASA NTRS1984

Relaxation and approximate factorization methods for the unsteady full potential equation

The unsteady form of the full potential equation is solved in conservation form, using implicit methods based on approximate factorization and relaxation schemes. A local time linearization for density is introduced to enable solution to the equation in terms of phi, the velocity potential. A novel flux-biasing technique is applied to generate proper forms of the artificial viscosity, to treat hyperbolic regions with shocks and sonic lines present. The wake is properly modeled by accounting not only for jumps in phi, but also for jumps in higher derivatives of phi obtained from requirements of density continuity. The far field is modeled using the Riemann invariants to simulate nonreflecting boundary conditions. Results are presented for flows over airfoils, cylinders, and spheres. Comparisons are made with available Euler and full potential results.

Shankar, V.↗
NASA NTRS1993

The local density of halo giants

A new estimate of the local density of halo giants - 36 +/- 7 with M(V) less than 0.5 per cu kpc - is presented. This number is derived from an objective-prism survey for nearby metal-weak stars, and so is free from many of the assumptions needed to derive the local halo density in the traditional way, from high proper motion surveys. This number agrees well with estimates of the local density of halo horizontal-branch stars, but is approximately a factor of 2 smaller than the density derived by Bahcall and Casertano (1986). This may be due to the inclusion of some thick disk stars in their proper-motion selected sample. The halo density derived from giants can be expressed as a disk-to-halo ratio of 850:1 (+/- 35 percent). Using these results, a simple model is built to predict numbers of halo giants in specified directions in the Galaxy. It is shown that it performs much better than the Bahcall-Soniera model, in the specific case of halo giants. The surface brightness due to the halo at the solar radius is calculated to be 27.7 V magnitudes per sq arcsec, if the Galaxy was viewed from the outside, edge-on, thus raising the possibility of detecting light from halo field stars in other galaxies similar to our own.

Morrison, Heather L.↗
NASA NTRS1995

Shadowing the soft x-ray background by infrared cirrus: A study of selected regions

Using the ROSAT and IRAS data achieves, we studied shadows in the diffuse 0.25 keV background toward infrared cirrus clouds to infer the distribution of the hot interstellar medium (ISM). Surprisingly, we found that anticorrelation between infrared emission from cirrus clouds and background x-ray intensity was present in all five galactic latitude (b approx. greater than 25 deg) fields that we selected. In two fieds, the anticorrelation is more than 30% deep, and shows particularly convincing evidence that they are due to x-ray absorption by the clouds. Assuming an average density for the local x-ray-emitting gas (T approximately 10(exp 6) K), we estimated the minimum distances to the clouds based on our best-fit x-ray intensities originating in front of the clouds. These distances are in the range of 60 to 160 pc. Therefore, we conclude that there are a considerable number of degree-size, x-ray-absorbing gas clouds at approximately 10(exp 2) pc and that large amounts of x-ray-emitting gas exist in regions beyonds these clouds.

Wang, Q. Daniel↗
NASA NTRS1995

Epsilon Canis Majoris and the ionization of the local cloud

The Lyman continuum radiation from the brightest extreme ultraviolet (EUV) source, the B2 II star epsilon Canis Majoris (Adara), is so intense that it dominates the local stellar EUV radiation field at wavelengths longer than 450 A and therefore sets a lower limit to the ionization of hydrogen in the Local Cloud. Using the EUV (70-730 A) spectrum of epsilon CMa taken with the Extreme Ultraviolet Explorer Satellite (EUVE) and simple models that extrapolate this spectrum to the Lyman edge at 912 A, we have determined the local interstellar hydrogen photionizatin parameter Gamma solely from epsilon CMa to be 1.1 x 10(exp -15)/s. This fiugre is a factor of 7 greater than previous estimates of Gamma calculated for all nearby stars combined (Bruhweiler & Cheng 1988). Using measured values of the density and temperature of neutral interstellar hydrogen gas in the Local Cloud, we derive a particle density of ionized hydrogen n(H(+)) and electrons n(sub e) of 0.015-0.019/cu cm assuming ionization equilibrium and a helium ionization fraction of less than 20%. These values correspond to a hydrogen ionizatin fraction, chi(sub H) from 19% to 15%, respectively. The range of these derived quantities is due to the uncertainties in the local values of the neutral hydrogen and helium interstellar densities derived from both (1) solar backscatter measurements of Ly alpha lines of hydrogen and helium (1216 and 584 A), and (2) the average neutral densities along the line of sight to nearby stars. The local proton density produced by epsilon CMa is enough to allow the ionization mechanism of Ripken & Fahr (1983) to work at the heliopause and explain the discrepancy between the neutral hydrogen density derived from solar backscatter measurements and line-of-sight averages to nearby stars. A large value of electron density in the Local Cloud of n(sub e) is approximately 0.3-0.7/cu cm (T = 7000 K) has recently been reported by Lallement et al. (1994) using observations of Mg II and Mg I toward Sirius A. We show that if such a high value exists, it cannot result from the EUV stellar radiation field and, therefore, must be due to a strong diffuse source of EUV radiation.

Vallerga, J. V.↗
NASA NTRS1995

A localized excess of diffuse gamma radiation

Using archival Energetic Gamma Ray Experiment Telescope (EGRET) gamma-ray data and atomic hydrogen (H I) column densities derived from 21 cm radio observations, we have found a large irregular region in the northern Galactic hemisphere extending from (l approximately 90 deg, b approximately 52 deg) to (l approximately 45 deg, b approximately 77 deg) with a significant enhancement in the gamma-ray emissivity compared to the surrounding sky. The region contains no previously identified gamma-ray point sources. The emission may arise from a localized enhancement in cosmic-ray density or from the presence of matter other than H I. If the emission is due to unseen matter, a column density enhancement equivalent to approximately 2 x 10(exp 20) H-atoms/sq cm is required.

Chen, A.↗