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DOE OSTI2014

Hierarchy of model Kohn–Sham potentials for orbital-dependent functionals: A practical alternative to the optimized effective potential method

We describe a method for constructing a hierarchy of model potentials approximating the functional derivative of a given orbital-dependent exchange-correlation functional with respect to electron density. Each model is derived by assuming a particular relationship between the self-consistent solutions of Kohn–Sham (KS) and generalized Kohn–Sham (GKS) equations for the same functional. In the KS scheme, the functional is differentiated with respect to density, in the GKS scheme—with respect to orbitals. The lowest-level approximation is the orbital-averaged effective potential (OAEP) built with the GKS orbitals. The second-level approximation, termed the orbital-consistent effective potential (OCEP), is based on the assumption that the KS and GKS orbitals are the same. It has the form of the OAEP plus a correction term. The highest-level approximation is the density-consistent effective potential (DCEP), derived under the assumption that the KS and GKS electron densities are equal. The analytic expression for a DCEP is the OCEP formula augmented with kinetic-energy-density-dependent terms. In the case of exact-exchange functional, the OAEP is the Slater potential, the OCEP is roughly equivalent to the localized Hartree–Fock approximation and related models, and the DCEP is practically indistinguishable from the true optimized effective potential for exact exchange. All three levels of the proposed hierarchy require solutions of the GKS equations as input and have the same affordable computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

UNDERSTANDING BLACK HOLE MASS ASSEMBLY VIA ACCRETION AND MERGERS AT LATE TIMES IN COSMOLOGICAL SIMULATIONS

Accretion is thought to primarily contribute to the mass accumulation history of supermassive black holes (SMBHs) throughout cosmic time. While this may be true at high redshifts, at lower redshifts and for the most massive black holes (BHs) mergers themselves might add significantly to the mass budget. We explore this in two disparate environments—a massive cluster and a void region. We evolve SMBHs from 4 > z > 0 using merger trees derived from hydrodynamical cosmological simulations of these two regions, scaled to the observed value of the stellar mass fraction to account for overcooling. Mass gains from gas accretion proportional to bulge growth and BH-BH mergers are tracked, as are BHs that remain ''orbiting'' due to insufficient dynamical friction in a merger remnant, as well as those that are ejected due to gravitational recoil. We find that gas accretion remains the dominant source of mass accumulation in almost all SMBHs; mergers contribute 2.5% ± 0.1% for all SMBHs in the cluster and 1.0% ± 0.1% in the void since z = 4. However, mergers are significant for massive SMBHs. The fraction of mass accumulated from mergers for central BHs generally increases for larger values of the host bulge mass: in the void, the fraction is 2% at M {sub *,} {sub bul} = 10{sup 10} M {sub ☉}, increasing to 4% at M {sub *,} {sub bul} ≳ 10{sup 11} M {sub ☉}, and in the cluster it is 4% at M {sub *,} {sub bul} = 10{sup 10} M {sub ☉} and 23% at 10{sup 12} M {sub ☉}. We also find that the total mass in orbiting SMBHs is negligible in the void, but significant in the cluster, in which a potentially detectable 40% of SMBHs and ≈8% of the total SMBH mass (where the total includes central, orbiting, and ejected SMBHs) is found orbiting at z = 0. The existence of orbiting and ejected SMBHs requires modification of the Soltan argument. We estimate this correction to the integrated accreted mass density of SMBHs to be in the range 6%-21%, with a mean value of 11% ± 3%. Quantifying the growth due to mergers at these late times, we calculate the total energy output and strain from gravitational waves emitted by merging SMBHs, and obtain a signal potentially detectable by pulsar timing arrays.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Search for Exoplanets around Northern Circumpolar Stars. II. The Detection of Radial Velocity Variations in M Giant Stars HD 36384, HD 52030, and HD 208742

We present the detection of long-period RV variations in HD 36384, HD 52030, and HD 208742 by using the high-resolution, fiber-fed Bohyunsan Observatory Echelle Spectrograph (BOES) for the precise radial velocity (RV) survey of about 200 northern circumpolar stars. Analyses of RV data, chromospheric activity indicators, and bisector variations spanning about five years suggest that the RV variations are compatible with planet or brown dwarf companions in Keplerian motion. However, HD 36384 shows photometric variations with a period very close to that of RV variations as well as amplitude variations in the weighted wavelet Z-transform (WWZ) analysis, which argues that the RV variations in HD 36384 are from the stellar pulsations. Assuming that the companion hypothesis is correct, HD 52030 hosts a companion with minimum mass 13.3 M {sub Jup} orbiting in 484 days at a distance of 1.2 au. HD 208742 hosts a companion of 14.0 M {sub Jup} at 1.5 au with a period of 602 days. All stars are located at the asymptotic giant branch (AGB) stage on the H–R diagram after undergoing the helium flash and leaving the giant clump.With stellar radii of 53.0 R {sub ⊙} and 57.2 R {sub ⊙} for HD 52030 and HD 208742, respectively, these stars may be the largest yet, in terms of stellar radius, found to host substellar companions. However, given possible RV amplitude variations and the fact that these are highly evolved stars, the planet hypothesis is not yet certain.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Gluonic Structure from Instantons

The instanton vacuum provides an effective description of chiral symmetry breaking by local topological fluctuations of the gauge fields, as observed in lattice QCD simulations. The resulting effective dynamics at momenta below 1/$\bar{ρ}$ ≈ 0.6 GeV explains the basic features of light-quark correlation functions and is used extensively in studies of hadron structure. The instanton fields also make definite contributions to the gluonic structure of light hadrons, as expressed in the matrix elements of composite quark– gluon or gluon operators. The article reviews the gluonic structure of light hadrons (nucleon, pion) induced by instantons. This includes: (i) twist-2 parton distributions and momentum sum rule; (ii) twist-3 angular momentum and spin-orbit interactions; (iii) twist-3 and twist-4 quark–gluon correlations and power corrections; (iv) trace anomaly and hadron mass decomposition; (v) scalar gluon form factors and mechanical properties; (vi) axial anomaly and pseudoscalar gluon form factors. It also discusses possible further applications of the methods and recent developments including gauge field configurations beyond instantons.

Weiss, C. [Thomas Jefferson National Accelerator F↗

NASA NTRS1974

Spin projection of single-determinant wavefunctions

The components of the one- and two-particle density matrices resulting from spin projection of a single-determinant wave function are rederived by the method of expansion in terms of the natural orbitals of charge density, and the results are found to diverge from those given by Harriman and Sando for the two-particle case. The theory is generalized to include molecules with unequal numbers of electrons and basis orbitals and is applied to a number of organic molecules and ions. The correctness and internal consistency of the results argue in favor of the modification described.

Phillips, D. H.↗

NASA NTRS1976

Surficial geology of Mars: A study in support of a penetrator mission to Mars

Physiographic and surficial cover information were combined into unified surficial geology maps (30 quadrangles and 1 synoptic map). The surface of Mars is heterogeneous and is modified by wind, water, volcanism, tectonism, mass wasting and other processes. Surficial mapping identifies areas modified by these processes on a regional basis. Viking I mission results indicate that, at least in the landing site area, the surficial mapping based on Mariner data is fairly accurate. This area was mapped as a lightly cratered plain with thin or discontinuous eolian sediment. Analysis of lander images indicates that this interpretation is very close to actual surface conditions. These initial results do not imply that all surficial units are mapped correctly, but they do increase confidence in estimates based on photogeologic interpretations of orbital pictures.

Spudis, P.↗

NASA NTRS1977

Sodium D-line emission from Io - A second year of synoptic observation from Table Mountain Observatory

Measurements of sodium D-line emission from Io are reported which were made during synoptic patrols of the 1975 and 1974 apparitions. Corrected equivalent widths of the D lines are plotted against the satelliite's orbital phase reckoned from superior heliocentric conjunction, and quantitative results of selected patrol observations are provided. The results indicate that: (1) resonant scattering is most likely the dominant emission mechanism; (2) the mechanism which injects neutral sodium into the space immediately around Io underwent no major secular variation in the period between the two apparitions; (3) a less pronounced asymmetry between the peak emission rates at 90-deg and 270-deg orbital phases is present in the selected data; and (4) the measured D2/D1 intensity ratios are consistent with a value of 1.6 + or - 0.3, which corresponds to a value of the order of unity for the maximum optical depth possible for resonant scattering the D1 line center. It is suggested that an unexplained scatter of about 20% in the general emission levels is due to a variation in the ionization rate.

Bergstralh, J. T.↗

NASA NTRS1979

Physical and dynamical evolution of long-period comets

The source of long-period comets was investigated using a Monte Carlo simulation of comet evolution under the influence of a combination of physical and dynamical processes. The perturbation of cometary orbits by major planets and by non-gravitational forces was modeled, as was physical loss of comets due to random disruption (splitting) and planetary collision; a model was also derived for loss of all volatiles. The importance of each of these processes was examined. The primary end states found for long-period comets were: ejection on hyperbolic orbit, 65.2%; random disruption, 27.6%; and formation of silicate crusts, 7.1%. The basic correctness of the Ort hypothesis was confirmed.

Weissman, P. R.↗

NASA NTRS1982

Phenomenological optical potential analysis of proton-carbon elastic scattering at 200 MeV

Differential cross sections for 200 MeV protons elastically scattered from C-12 were analyzed utilizing a local, complex, spin-dependent optical potential with a harmonic well radial dependence. Analyses were performed using the WKB and eikonal approximations. For the latter, first-order corrections to he phase shifts were incorporated to account for the spin-orbit contribution. Large disagreement between theory and experiment was observed when the usual Thomas form for the spin-orbit potential was utilized. Substantial improvement was obtained by allowing the parameters in the central and spin-orbit potential terms to vary independently.

Bidasaria, H. B.↗

NASA NTRS1983

HR 7578 - A K dwarf double-lined spectroscopic binary with peculiar abundances

The number of double-lined K and M dwarf binaries which is currently known is quite small, only a dozen or less of each type. The HR 7578 system was classified as dK5 on the Mount Wilson system and as K2 V on the MK ystem. A summary of radial-velocity measurements including the observatory and weight of each observation is given in a table. The star with the stronger lines has been called component A. The final orbital element solution with all observations appropriately weighted was computed with a differential corrections computer program described by Barker et al. (1967). The program had been modified for the double-lined case. Of particular interest are the very large eccentricity of the system and the large minimum masses for each component. These large minimum masses suggest that eclipses may be detectable despite the relatively long period and small radii of the stars.

Fekel, F. C., Jr.↗

NASA NTRS1985

Computer simulation of plasma electron collection by PIX-II

A wake model was defined for the NASCAP/LEO finite element model for the plasma interaction experiment (PIX-II) launched to study the interaction between high-voltage large solar arrays with the space plasma environment. The cell surface model considers the individual cells, distances between interconnects, and the fraction of surface covered by interconnects. Account is taken of the electrostatic potential around the spacecraft, which travels at 7500 mps, over five times the speed of thermal ions. Ram ions are produced ahead of the array and the wake ion density is described with a geometric shadowing model. The model correctly predicted the currents in high and low bias voltages when compared to orbital data. The panel snapover, however, was projected to occur at 100 V and instead occurred at 300 V, which indicates that the snapover state is bistable. Finally, a low potential was both predicted and measured in the wake.

Mandell, M. J.↗

NASA NTRS1990

Evaluation of orbit determination using dual-TDRS tracking

This paper describes the results of a study to evaluate the orbit determinatioin of Tracking and Data Relay Satellite System (TDRSS) user spacecraft within the dual-Tracking and Data Relay Satellite (TDRS) environment. Dense TDRSS tracking of the Earth Radiation Budget Satellite (ERBS) was acquired for the period August 16 through 22, 1989. This tracking information was processed to evaluate the orbit determination consistency achieved using the Goddard Trajectory Determination System batch least-squares estimator. The effects of the use of the second operational relay spacecraft, of refinements in orbit determination models (geopotentials, polar motion, solid earth tidal gravitational perturbations, ionospheric refraction corrections), and of methods for providing relay spacecraft spacecraft position information were also studied.

Oza, D. H.↗

NASA NTRS1991

Empirical models of the latitudinal variations of Te and Ne in the ionosphere at solar maximum

A global spectral model of electron temperature and density is developed in which only the latitudinal variations observed in narrow altitude and local time bands are used. The measurements for this purpose are obtained during intervals that are short as compared to a season. By suppressing all variables except latitude the model can use 17th-order polynomials and generates a latitudinal structure that is similar to that described by the observational data. The treatment is designed to correct for the eccentricity and slow evolution of the data-collection satellite orbit so that small-scale features can be resolved. By comparing the results of a global model and the present latitudinal model to observational measurements of electron temperature and density it is shown that auroral-zone and midlatitude trough structures are not resolved in latitudinal models. The observational data can be used to study the response of electron density and temperature to solar EUV flux variations and geomagnetic activity.

Brace, L. H.↗

NASA NTRS1992

Spectral characteristics of Shuttle glow

The glowing cloud near the ram surfaces of the Space Shuttle was observed with a hand-held, intensified spectrograph operated by the astronauts from the aft-flight-deck of the Space Shuttle. The spectral measurements were made between 400 and 800 nm with a resolution of 3 nm. Analysis of the spectral response of the instrument and the transmission of the Shuttle window was performed on orbit using earth-airglow OH Meinel bands. This analysis resulted in a correction of the Shuttle glow intensity in the spectral region between 700 and 800 nm. The data presented in this report is in better agreement with laboratory measurements of the NO2 continuum.

Viereck, R. A.↗

NASA NTRS1992

Airborne gravimetry, altimetry, and GPS navigation errors

Proper interpretation of airborne gravimetry and altimetry requires good knowledge of aircraft trajectory. Recent advances in precise navigation with differential GPS have made it possible to measure gravity from the air with accuracies of a few milligals, and to obtain altimeter profiles of terrain or sea surface correct to one decimeter. These developments are opening otherwise inaccessible regions to detailed geophysical mapping. Navigation with GPS presents some problems that grow worse with increasing distance from a fixed receiver: the effect of errors in tropospheric refraction correction, GPS ephemerides, and the coordinates of the fixed receivers. Ionospheric refraction and orbit error complicate ambiguity resolution. Optimal navigation should treat all error sources as unknowns, together with the instantaneous vehicle position. To do so, fast and reliable numerical techniques are needed: efficient and stable Kalman filter-smoother algorithms, together with data compression and, sometimes, the use of simplified dynamics.

Colombo, Oscar L.↗

NASA NTRS2001

Trajectory Design Strategies for the NGST L2 Libration Point Mission

The Origins' Next Generation Space Telescope (NGST) trajectory design is addressed in light of improved methods for attaining constrained orbit parameters and their control at the exterior collinear libration point, L2. The use of a dynamical systems approach, state-space equations for initial libration orbit control, and optimization to achieve constrained orbit parameters are emphasized. The NGST trajectory design encompasses a direct transfer and orbit maintenance under a constant acceleration. A dynamical systems approach can be used to provide a biased orbit and stationkeeping maintenance method that incorporates the constraint of a single axis correction scheme.

Folta, David↗

NASA NTRS2008

Revised Calibration Strategy for the CALIOP 532 nm Channel: Daytime - Part II

The CALIPSO lidar (CALIOP) makes backscatter measurements at 532 nm and 1064 nm and linear depolarization ratios at 532 nm. Accurate calibration of the backscatter measurements is essential in the retrieval of optical properties. An assessment of the nighttime 532 nm parallel channel calibration showed that the calibration strategy used for the initial release (Release 1) of the CALIOP lidar level 1B data was acceptable. In general, the nighttime calibration coefficients are relatively constant over the darkest segment of the orbit, but then change rapidly over a short period as the satellite enters sunlight. The daytime 532 nm parallel channel calibration scheme implemented in Release 1 derived the daytime calibration coefficients from the previous nighttime coefficients. A subsequent review of the daytime 532 nm parallel channel calibration revealed that the daytime calibration coefficients do not remain constant, but vary considerably over the course of the orbit, due to thermally-induced misalignment of the transmitter and receiver. A correction to the daytime calibration scheme is applied in Release 2 of the data. Results of both nighttime and daytime calibration performance are presented in this paper.

Powell, Kathleen A.↗

NASA NTRSDate not supplied

Modeling the Meteoroid Environment Far from the Ecliptic Plane

NASA's Meteoroid Engineering Model (MEM) is a piece of software that describes the meteoroid environment encountered by spacecraft in the inner solar system. MEM's algorithms take advantage of the fact that the vast majority of spacecraft remain close to the ecliptic plane in order to make several simplifying assumptions. However, this results in a model that cannot describe the environment for spacecraft such as Ulysses that travel far from the ecliptic, and limits the potential to validate the model using impact signatures from asteroids on inclined orbits. We present a new version of the code, numbered 3.1-alpha, that correctly computes the meteoroid flux and directionality far from the ecliptic, and compare our results with zodiacal light data.

Althea Moorhead↗