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At least 667 records · Page 37

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DOE OSTI2020

Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods

Here, we studied the effects of self-interaction error (SIE) on the static dipole polarizabilities of water clusters modelled with three increasingly sophisticated, non-empirical density functional approximations (DFAs), viz. the local spin density approximation (LDA), the Perdew-Burke-Ernzherof (PBE) generalized-gradient approximation (GGA), and the strongly constrained and appropriately normed (SCAN) meta-GGA, using the Perdew-Zunger self-interaction-correction (PZ-SIC) energy functional in the Fermi-Lowdin orbital SIC (FLO-SIC) framework. Our results show that while all three DFAs overestimate the cluster polarizabilities, the description systematically improves from LDA to PBE to SCAN. The self-correlation free SCAN predicts polarizabilities quite accurately with a mean absolute error (MAE) of 0.58 Bohr 3 with respect to coupled cluster singles and doubles (CCSD) values. Removing SIE using PZ-SIC correctly reduces the DFA polarizabilities, but over-corrects, resulting in underestimated polarizabilities in SIC-LDA, -PBE, and -SCAN. Finally, we applied a recently proposed local-scaling SIC (LSIC) method using a quasi self-consistent scheme and using the kinetic energy density ratio as an iso-orbital indicator. The results show that the LSIC polarizabilities are in excellent agreement with mean absolute error of 0.08 Bohr 3 for LSIC-LDA and 0.06 Bohr 3 for LSIC-PBE with most recent CCSD polarizabilities. Likewise, the ionization energy estimates as an absolute of highest occupied energy eigenvalue predicted by LSIC are also in excellent agreement with CCSD(T) ionization energies with MAE of 0.4 eV for LSIC-LDA and 0.04 eV for LSIC-PBE. The LSIC-LDA predictions of ionization energies are comparable to the reported GW ionization energies while the LSIC-PBE ionization energies are more accurate than reported GW results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

SECRETLY ECCENTRIC: THE GIANT PLANET AND ACTIVITY CYCLE OF GJ 328

We announce the discovery of a {approx}2 Jupiter-mass planet in an eccentric 11 yr orbit around the K7/M0 dwarf GJ 328. Our result is based on 10 years of radial velocity (RV) data from the Hobby-Eberly and Harlan J. Smith telescopes at McDonald Observatory, and from the Keck Telescope at Mauna Kea. Our analysis of GJ 328's magnetic activity via the Na I D features reveals a long-period stellar activity cycle, which creates an additional signal in the star's RV curve with amplitude 6-10 m s{sup -1}. After correcting for this stellar RV contribution, we see that the orbit of the planet is more eccentric than suggested by the raw RV data. GJ 328b is currently the most massive, longest-period planet discovered around a low-mass dwarf.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Detection of variable VHE γ -ray emission from the extra-galactic γ -ray binary LMC P3

Context. Recently, the high-energy (HE, 0.1–100 GeV) γ-ray emission from the object LMC P3 in the Large Magellanic Cloud (LMC) has been discovered to be modulated with a 10.3-day period, making it the first extra-galactic γ-ray binary. Aim. This work aims at the detection of very-high-energy (VHE, >100 GeV) γ-ray emission and the search for modulation of the VHE signal with the orbital period of the binary system. Methods. LMC P3 has been observed with the High Energy Stereoscopic System (H.E.S.S.); the acceptance-corrected exposure time is 100 h. The data set has been folded with the known orbital period of the system in order to test for variability of the emission. Results. VHE γ-ray emission is detected with a statistical significance of 6.4 σ. The data clearly show variability which is phase-locked to the orbital period of the system. Periodicity cannot be deduced from the H.E.S.S. data set alone. The orbit-averaged luminosity in the 1–10 TeV energy range is (1.4 ± 0.2) × 1035 erg s -1 . A luminosity of (5 ± 1) × 1035 erg s -1 is reached during 20% of the orbit. HE and VHE γ-ray emissions are anti-correlated. In conclucion, LMC P3 is the most luminous γ-ray binary known so far.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1975

On development of a sealed bearing for space suits

The work to correct several design deficiencies present in the bearings used in the orbital extravehicular spacesuit is reported. These deficiencies included: difficult stitch-on interface between fabric and outer race; a tendency for the clamping threads to seize; and, most importantly, the failure of the sealing surfaces (Teflon seat, Delrin seal) to maintain integrity with cycling. The first problem was corrected by raising the stitch-on holes so as to be more accessible. The seizing was eliminated by changing to a coarser thread, from 32/inch to 24/inch. The solution to the sealing problem required a materials evaluation, candidate material selection, and adhesive evaluation (for bonding the seat material to the outer race) and bench-cycling of candidate seal/seat combinations. The final configuration, successfully bench-cycled and delivered to NASA, is shown.

Rayfield, J.↗

DOE OSTI2014

Theoretical studies of strongly correlated rare-earth intermetallics RIn₃ and RSn₃ (R=Sm, Eu, and Gd)

In this paper, the structural, elastic, and electronic properties of RIn₃ and RSn₃ (R = Sm, Eu, Gd) compounds have been investigated using the full potential linearized augmented plane wave plus local orbital method within the density functional theory. The structural properties are investigated using the LDA, GGA, and the band correlated LDA+U and GGA+U schemes. The lattice parameters are in good agreement with the available experimental results and the divalent state of Eu is also verified. The spin-orbit coupling is included in order to predict the correct electronic properties and splitting of 4f states of the rare earth elements is also incorporated. We calculated Bulk modulus, shear modulus, Young's modulus, anisotropic ratio, Kleinman parameters, Poisson's ratio, Lame's co-efficient, sound velocities for shear and longitudinal waves, and Debye temperature. We also predict the Cauchy pressure and B/G ratio in order to explore the ductile and brittle behaviors of these compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Finite-temperature many-body perturbation theory in the grand canonical ensemble

A finite-temperature many-body perturbation theory is presented, which expands in power series the electronic grand potential, chemical potential, internal energy, and entropy on an equal footing. Sum-over-states and sum-over-orbitals analytical formulas for the second-order perturbation corrections to these thermodynamic properties are obtained in a time-independent, nondiagrammatic, algebraic derivation, relying on the sum rules of the Hirschfelder–Certain degenerate perturbation energies in a degenerate subspace as well as nine algebraic identities for the zeroth-order thermal averages of one- through four-indexed quantities and products thereof. Lastly, they reproduce numerically exactly the benchmark data obtained as the numerical derivatives of the thermal-full-configuration-interaction results for a wide range of temperatures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1972

Quiettime electron increases

The IMP spacecraft monitoring of the behavior of cosmic rays in the interplanetary medium is considered, especially the behavior of 0.5 to 1.9 pj (3 to 12 MeV) interplanetary electrons. A cosmic ray phenomenon was detected in the behavior of these electrons, and a possible explanation for this phenomenon is presented, which, if correct, gives clues about interplanetary conditions far beyond the orbit of the earth.

Fisk, L. A.↗

NASA NTRS1981

Half-projected Hartree-Fock calculations on several small molecules

The half-projected Hartree-Fock (HPHF) method is examined with respect to its ability to obtain molecular correlation, describe molecular potential energy surfaces, and provide a one-particle basis for more elaborate treatments. The equivalence, aside from questions of efficiency, of two different HPHF algorithms is demonstrated. The results of calculations on H2O, C2, N2, and CH2 indicate that the performance of the HPHF method, with spin projection in appropriate cases, is roughly equivalent to limited MCSCF treatments. In particular, a small but important fraction of the correlation energy, qualitatively correct potential energy surfaces, and good one-particle orbital bases are obtained.

Lengsfield, B. H., III↗

NASA NTRS1981

Summary of the status of the Nimbus-7 SMMR

The present state of calibration of the Nimbus-7 SMMR is described, and its relevance to retrievals of sea surface temperatures is discussed. The asymmetry in the polarization rotation was studied by calibrating the SMMR signals without the polarization rotation correction within a data set consisting of about 300 orbits, and the phase shift was determined by regression analysis. The largest phase shift was observed in the 1.4 cm vertical polarization channel - almost 11 degrees. The in-orbit calibration adjustment scheme is described, and the result of applying it to the 4.6 cm vertical polarization channel is shown.

Gloersen, P.↗

NASA NTRS1991

A fuzzy logic based spacecraft controller for six degree of freedom control and performance results

The development philosophy of the fuzzy logic controller is explained, details of the rules and membership functions used are given, and the early results of testing of the control system for a representative range of scenarios are reported. The fuzzy attitude controller was found capable of performing all rotational maneuvers, including rate hold and rate maneuvers. It handles all orbital perturbations very efficiently and is very responsive in correcting errors.

Lea, Robert N.↗

NASA NTRS1992

All-electron molecular Dirac-Hartree-Fock calculations - Properties of the XH4 and XH2 molecules and the reaction energy XH4 yields XH2 + H2, X = Si, Ge, Sn, Pb

Relativistic corrections to a number of properties of the Group IV hydrides are calculated using the Dirac-Hartree-Fock method. The use of first-order perturbation theory is sufficient to obtain relativistic corrections for Ge, but the effects of spin-orbit interaction and other higher-order effects begin to show for Sn and become important for Pb. The energy of the reaction XH4 yields XH2 + H2 (X = Si, Ge, Sn, and Pb) is also calculated. The results are compared with relativistic effective core potential calculations, first-order perturbation theory calculations, and limited experimental data.

Dyall, Kenneth G.↗

NASA NTRS1992

Ulysses mission operations

The Ulysses mission is described in terms of in-Shuttle operations, initial in-orbit operations, routine operations, operational organization, and data gathering and production. The configuration of the Ulysses payload is illustrated, and the flight to orbit is described including a three-hour on-orbit checkout. The first contact was reported at the Deep Space Network station followed by an adjustment of the spacecraft solar-aspect angle and the acquisition of ranging and Doppler data. In-orbit operations include the earth acquisition maneuver, a trajectory correction maneuver, and a payload switch. Continuous data gathering is discussed with reference to the Jupiter encounter and the first and second oppositions and conjunctions. The data-gathering components comprise ground stations, a data-processing computer, and a data-records system. Data production is performed in an off-line mode that does not interfere with the real-time operations.

Beech, P.↗

NASA NTRS1994

Planning and scheduling the Hubble Space Telescope: Practical application of advanced techniques

NASA's Hubble Space Telescope (HST) is a major astronomical facility that was launched in April, 1990. In late 1993, the first of several planned servicing missions refurbished the telescope, including corrections for a manufacturing flaw in the primary mirror. Orbiting above the distorting effects of the Earth's atmosphere, the HST provides an unrivaled combination of sensitivity, spectral coverage and angular resolution. The HST is arguably the most complex scientific observatory ever constructed and effective use of this valuable resource required novel approaches to astronomical observation and the development of advanced software systems including techniques to represent scheduling preferences and constraints, a constraint satisfaction problem (CSP) based scheduler and a rule based planning system. This paper presents a discussion of these systems and the lessons learned from operational experience.

Miller, Glenn E.↗

NASA NTRS1994

Evaluation of the TOPEX/POSEIDON altimeter system over the Great Lakes

The TOPEX/POSEIDON altimeter measurment system is evaluated for the first 46 repeat cycles (September 23, 1992-December 23, 1992) using tracks over the Great Lakes. The temporal variations in lake level are removed from the altimeter measurements using in-situ lake level measurements, thus permitting the performance of the altimeter system to be assessed. For the NASA altimeter, the root-mean-square (RMS) scatter of the residuals is 3.95 cm using all the tracks over the lakes. However, some of the scatter in this result is probably due to lake tides or seiche, which can amount to a few centimeters amplitude near the ends of the lakes. When the seven best tracks are used, which cross the center of the lakes where tides/seiche effects are minimal, the RMS error is included to either 2.9 or 3.0 cm, depending on whether the Centre National d'Etudes Spatiales (CNES) or NASA orbit is used. This places an upper limit on the error budget of the altimeter system, excluding ocean tides and inverse barometer effect. There are several short-period variations in the residuals. The most pronounced is a 55-day period, with a 1-cm amplitude, which we believe is (at least in part) due to orbit error. When the model-derived wet tropospheric correction is substituted for the TOPEX microwave radiometer correction, the RMS error increases significantly, possibly resulting in an annual cycle of a few centimeters. Evaluation of the ionospheric correction indicates that the dual-frequency correction provides an average improvement of 0.85 cm over the Doppler orbitography and radiopositioning integrated by satellite (DORIS) correction. Although there are insufficient data to directly assess the CNES altimeter, the relative bias between the altimeters is estimated to be either -14.3 or -15.6 cm (NASA altimeter measuring short), depending on whether the DORIS or dual-frequency ionospheric correction is applied to the NASA altimeter.

Morris, Charles S.↗

NASA NTRS2000

Mars Exploration Architecture

The architecture of NASA's program of robotic Mars exploration missions received an intense scrutiny during the summer months of 1998. We present here the results of that scrutiny, and describe a list of Mars exploration missions which are now being proposed by the nation's space agency. The heart of the new program architecture consists of missions which will return samples of Martian rocks and soil back to Earth for analysis. A primary scientific goal for these missions is to understand Mars as a possible abode of past or present life. The current level of sophistication for detecting markers of biological processes and fossil or extant life forms is much higher in Earth-based laboratories than possible with remotely deployed instrumentation, and will remain so for at least the next decade. Hence, bringing Martian samples back to Earth is considered the best way to search for the desired evidence. A Mars sample return mission takes approximately three years to complete. Transit from Earth to Mars requires almost a single year. After a lapse of time of almost a year at Mars, during which orbital and surface operations can take place, and the correct return launch energy constraints are met, a Mars-to-Earth return flight can be initiated. This return leg also takes approximately one year. Opportunities to launch these 3-year sample return missions occur about every 2 years. The figure depicts schedules for flights to and from Mars for Earth launches in 2003, 2005, 2007 and 2009. Transits for less than 180 deg flight angle, measured from the sun, and more than 180 deg are both shown.

Jordan, James F.↗

NASA NTRS2000

Global Patterns of Precipitation Anomalies Related to ENSO as Determined by the 20-Year GPCP Analysis

The new 20-year, monthly, globally complete precipitation analysis of the Global Precipitation Climatology Project (GPCP) is used to analyze ENSO-related precipitation anomalies over the globe. This Version 2 of the community generated data set is global, monthly, at 2.5 deg x 2.5 deg latitude-longitude resolution and utilizes precipitation estimates from low-orbit microwave sensors (SSM/I) and geosynchronous IR sensors and raingauge information over land. In the 1987-present period the low-orbit microwave (SSM/I) estimates are used to adjust or correct the geosynchronous IR estimates, thereby maximizing the utility of the more physically-based microwave estimates and the finer time sampling of the geosynchronous observations. Information from raingauges is blended into the analyses over land. The extension back to 1979 utilizes the OLR Precipitation Index (OPI) for the satellite component. An ENSO Precipitation Index (ESPI) using gradients of precipitation anomalies in the Maritime-Continent/Pacific Ocean region is used to define El Nino/La Nina months during the 20-year record. Mean anomalies for El Nino and La Nina are examined along with variations with respect to season and for individual events. The El Nino and La Nina mean anomalies are near mirror images of each other and when combined produce an ENSO signal with significant spatial continuity over large distances. This El Nino minus La Nina standardized precipitation anomaly map shows the usual positive anomaly over the central and eastern Pacific Ocean with the negative anomaly over the maritime continent along with an additional negative anomaly over Brazil and the Atlantic Ocean extending into Africa and a positive anomaly over the Horn of Africa and the western Indian Ocean. From these features along the Equator narrow positive and negative anomalies extend into middle latitudes in a V-shaped pattern open to the East as described by previous investigators. A number of the features are shown to continue into high latitudes. Positive anomalies extend in the Southern Hemisphere (S.H.) from the Pacific southeastward across Chile and Argentina into the south Atlantic Ocean. In the Northern Hemisphere (N.H.) the counterpart feature extends across the southern U.S. and Atlantic Ocean into Europe. Further to the west a negative anomaly extends southeastward again from the Maritime Continent across the South Pacific and through the Drake Passage. The N.H. counterpart crosses the North Pacific and southern Canada. Other features seemingly extend into Antarctica and into the Arctic Ocean.

Adler, Robert↗

NASA NTRSDate not supplied

The Ocean Color Instrument Performance Summary

Overview: 1. Calibration equation, GSD, IFOV, FoR, B2B registration 2. Center wavelengths, spectral sampling, OOB 3. SNR, RVS, polarization, linearity 4. Straylight/crosstalk, temperature sensitivity 5. Striping, absolute gain, Gain trending, spectral on-orbit trending (measurements during tilt) 6. SWIR band hysteresis correction, SPCA measurements

PACE↗

NASA NTRSDate not supplied

Evaluation of Radiometric Performance of CERES Instruments Aboard Terra

The Terra satellite platform carries the first two flight models of the Clouds and the Earth’s Radiant Energy System, which make radiometric measurements of the Earth to examine the roles of cloud feedback and radiation balance in the Earth System. The Terra-borne instruments use three channels: the shortwave (0.2 - 5 µm), total (0.2 – 100 µm) and window (8 – 12 µm), which are calibrated using an onboard internal calibration module to track the long-term stability of each channel. Observed measurements are converted to top-of-atmosphere radiances by accounting for the instrument optics and detector sensitivity coefficients determined from prelaunch calibrations. Trends in the instrument’s radiometric performance determined through on-orbit calibrations and vicarious studies were applied, and these corrections have shown to produce a stable data record of radiative fluxes over the lifetime of the mission. Changes in instrument observations and new methods to account for them as a result of the discontinuation of station keeping for Terra will be discussed.

Alexander Jarnot↗