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At least 595 records · Page 33

Downfolding from ab initio to interacting model Hamiltonians: comprehensive analysis and benchmarking of the DFT+cRPA approach

Abstract Model Hamiltonians are regularly derived from first principles to describe correlated matter. However, the standard methods for this contain a number of largely unexplored approximations. For a strongly correlated impurity model system, here we carefully compare a standard downfolding technique with the best possible ground-truth estimates for charge-neutral excited-state energies and wave functions using state-of-the-art first-principles many-body wave function approaches. To this end, we use the vanadocene molecule and analyze all downfolding aspects, including the Hamiltonian form, target basis, double-counting correction, and Coulomb interaction screening models. We find that the choice of target-space basis functions emerges as a key factor for the quality of the downfolded results, while orbital-dependent double-counting corrections diminish the quality. Background screening of the Coulomb interaction matrix elements primarily affects crystal-field excitations. Our benchmark uncovers the relative importance of each downfolding step and offers insights into the potential accuracy of minimal downfolded model Hamiltonians.

Chemistry↗

A parallel vectorized implementation of triple excitations in CCSD(T) - Application to the binding energies of the AlH3, AlH2F, AlHF2 and AlF3 dimers

An efficient method for various noniterative estimates of connected triple excitations in coupled-cluster theory is outlined and related to a similar expression occurring in Moller-Plesset perturbation theory. The method is highly vectorized and capable of utilizing multiple processors on a shared-memory machine, leading to computational rates in excess of one billion floating-point operations per second on four processors of a CRAY Y-MP. Using the new procedure, the binding energies of the D(2h) diborane-type dimers of AlH3, AlH2F, AlHF2, and AlF3 have been determined to be 32, 40, 20, and 47 kcal/mol, respectively. For Al2F6, the correlation procedure includes 232 molecular orbitals and over 1.5 x 10 to the 6th single and double coupled-cluster amplitudes, effectively accounting for over 2 x 10 to the 9th connected triple excitations.

Rendell, Alistair P.↗

Electronic Characterization of Defects in Narrow Gap Semiconductors-Comparison of Electronic Energy Levels and Formation Energies in Mercury Cadmium Telluride, Mercury Zinc Telluride, and Mercury Zinc Selenide

We have used a Green's function technique to calculate the energy levels and formation energy of deep defects in the narrow gap semiconductors mercury cadmium telluride (MCT), mercury zinc telluride (MZT) and mercury zinc selenide (MZS). The formation energy is calculated from the difference between the total energy with an impurity cluster and the total energy for the perfect crystal. Substitutional (including antisite), interstitial (self and foreign), and vacancy deep defects are considered. Relaxation effects are calculated (with molecular dynamics). By use of a pseudopotential, we generalize the ideal vacancy model so as to be able to consider relaxation for vacancies. Different charge states are considered and the charged state energy shift (as computed by a modified Haldane-Anderson model) can be twice that due to relaxation. Different charged states for vacancies were not calculated to have much effect on the formation energy. For all cases we find deep defects in the energy gap only for cation site s-like orbitals or anion site p-like orbitals, and for the substitutional case only the latter are appreciably effected by relaxation. For most cases for MCT, MZT, MZS, we consider x (the concentration of Cd or Zn) in the range appropriate for a band gap of 0.1 eV. For defect energy levels, the absolute accuracy of our results is limited, but the precision is good, and hence chemical trends are accurately predicted. For the same reason, defect formation energies are more accurately predicted than energy level position. We attempt, in Appendix B, to calculate vacancy formation energies using relatively simple chemical bonding ideas due to Harrison. However, these results are only marginally accurate for estimating vacancy binding energies. Appendix C lists all written reports and publications produced for the grant. We include abstracts and a complete paper that summarizes our work which is not yet available.

Patterson, James D.↗

Preliminary Analysis of Two Years of the Massive Collision Monitoring Activity

It is hypothesized that the interactions between many of the most massive derelicts in low Earth orbit are more frequent than modeled by the traditional combination of kinetic theory of gases and Poisson probability distribution function. This is suggested by the fact that there are clusters of derelicts where members' inclinations are nearly identical and their apogees/perigees overlap significantly resulting in periodic synchronization of the objects' orbits. In order to address this proposition, an experiment was designed and conducted over the last two years. Results from this monitoring and characterization experiment are presented with implications for proposed debris remediation strategies. Four separate clusters of massive derelicts were examined that are centered around 775km, 850km, 975km, and 1500km, respectively. In aggregate, the constituents of these clusters contain around 500 objects and about 800,000kg of mass; this equates to a third of all derelict mass in LEO. Preliminary analysis indicates that encounter rates over this time period for these objects are greater than is estimated by traditional techniques. Hypothesized dependencies between latitude of encounter, relative velocity, frequency of encounters, inclination, and differential semi-major axis were established and verified. This experiment also identified specific repeatable cluster dynamics that may reduce the cost/risk and enhance the effectiveness of debris remediation activities and also enable new operational debris remediation options.

McKnight, Darren↗

Potential Basin-Scale Estimates of Arctic Snow Depth with Sea Ice Freeboards from CryoSat-2 and ICESat-2: An Exploratory Analysis

The potential of deriving snow depth estimates using differences in freeboard heights from CryoSat-2 (CS-2) and ICESat-2 (IS-2) is examined. In our analysis, we use lidar freeboard from the Airborne Topographic Mapper (ATM) on Operation IceBridge (OIB) as proxy of IS-2 total (snow plus ice) freeboard. Snow depths are estimates from the OIB snow radar. Differences in height between the total (ATM) and ice (CS-2) freeboards are related to snow depth by the refractive index of the snow layer, which is dependent on snow density. For two years (2014 and 2015), regression of the ATM and CS-2 freeboard differences against OIB snow depth gives correlations of approximately 0.80, estimated eta (sub s) of 1.21, and standard errors of 8 centimeters. The resulting refractive index, eta (sub s), can be compared to that expected of the Arctic snow cover in early spring (1.25 plus or minus 0.05). The expected biases and variability in the regression analysis are discussed. Results suggest that snow depth can be estimated from the freeboard differences. The benefits of adjusting the orbit of CS-2 for providing more optimized overlaps between IS-2 and CS-2 are considered.

Sea ice↗

A demonstration of dual spacecraft tracking conducted with the Viking spacecraft during the approach phase

In the case of interplanetary space missions involving two spacecraft, such as Viking, significant navigation advantages may sometimes be achieved (at least for the trailing vehicle) by determining the orbit of one relative to the other, or otherwise combining the data from the two spacecraft. Dual spacecraft navigation concepts have been investigated by Chao et al. (1976). New analytical models for the dual spacecraft data types are presented and results are reported from a more recent demonstration conducted during the approach phase of the Viking mission. The demonstration was based on data taken two weeks before Mars orbit insertion of the second Viking spacecraft. The demonstration was designed to show that the approaching probe could be tied accurately to the planet through the orbiter. Attention is given to the geometry of the Viking B approach trajectory, the accuracy of the delivered estimates for midcourse maneuvers, and an algorithm of data processing.

Chao, C. C.↗

Sensitivity study of Space Station Freedom operations cost and selected user resources

The results of sensitivity studies performed to estimate probable ranges for four key Space Station parameters using the Space Station Freedom's Model for Estimating Space Station Operations Cost (MESSOC) are discussed. The variables examined are grouped into five main categories: logistics, crew, design, space transportation system, and training. The modification of these variables implies programmatic decisions in areas such as orbital replacement unit (ORU) design, investment in repair capabilities, and crew operations policies. The model utilizes a wide range of algorithms and an extensive trial logistics data base to represent Space Station operations. The trial logistics data base consists largely of a collection of the ORUs that comprise the mature station, and their characteristics based on current engineering understanding of the Space Station. A nondimensional approach is used to examine the relative importance of variables on parameters.

Accola, Anne↗

Low power pulsed MPD thruster system analysis and applications

Pulsed MPD thruster systems were analyzed for application to solar-electric orbit transfer vehicles at power levels ranging from 10 to 40 kW. Potential system level benefits of pulsed propulsion technology include ease of power scaling without thruster performance changes, improved transportability from low power flight experiments to operational systems, and reduced ground qualification costs. Required pulsed propulsion system components include a pulsed applied-field MPD thruster, a pulse-forming network, a charge control unit, a cathode heater supply, and high speed valves. Mass estimates were obtained for each propulsion subsystem and spacecraft component. Results indicate that for payloads of 1000 and 2000 kg, pulsed MPD thrusters can reduce launch mass by between 1000 and 2500 kg relative to hydrogen arcjets, reducing launch vehicle class and launch cost. While the achievable mass savings depends on the trip time allowed for the mission, cases are shown in which the launch vehicle required for a mission is decreased from an Atlas IIAS to an Atlas I or Delta 7920.

Myers, Roger M.↗

A Preliminary Study of a Solar-Probe Mission

A preliminary study is made of some problems associated with the sending of an instrumented probe close to the Sun for the purpose of gathering and telemetering back to Earth information concerning solar phenomena and circumsolar space. The problems considered are primarily those relating to heating and to launch requirements. A nonanalytic discussion of the communications problem of a solar-probe mission is presented to obtain order-of-magnitude estimates of the output and weight of an auxiliary power supply which might be required. From the study it is believed that approaches to the Sun as close as about 4 or 5 million miles do not present insuperable difficulties insofar as heating and communications are concerned. Guidance requirements, in general, do not appear to be stringent. However, in terms of current experience, velocity requirements may be large. It is found, for example, that to achieve perihelion distances between the orbit of Mercury and the visible disc of the Sun, total burnout velocities ranging between 50,000 and 100,000 feet per second are required.

Dugan, Duane W.↗

Feasibility Study for a Near Term Demonstration of Laser-Sail Propulsion from the Ground to Low Earth Orbit

This paper adds to the body of research related to the concept of propellant-less in-space propulsion utilizing an external high energy laser (HEL) to provide momentum to an ultra-lightweight (gossamer) spacecraft. It has been suggested that the capabilities of Space Situational Awareness assets and the advanced analytical tools available for fine resolution orbit determination make it possible to investigate the practicalities of a ground to Low Earth Orbit (LEO) demonstration at delivered power levels that only illuminate a spacecraft without causing damage to it. The degree to which this can be expected to produce a measurable change in the orbit of a low ballistic coefficient spacecraft is investigated. Key system characteristics and estimated performance are derived for a near term mission opportunity involving the LightSail 2 spacecraft and laser power levels modest in comparison to those proposed previously by Forward, Landis, or Marx. [1,2,3] A more detailed investigation of accessing LightSail 2 from Santa Rosa Island on Eglin Air Force Base on the United States coast of the Gulf of Mexico is provided to show expected results in a specific case.

Montgomery, Edward E., IV↗

Observational constraints on the masses of neutron stars

The present state of empirical knowledge about neutron-star masses is reviewed. It is shown how the mass function of a pulsar-containing binary system can be inferred from measurements of the pulsation period and the projected semimajor axis of the pulsar orbit plus independent information concerning the inclination of the orbital plane, the mass of the companion star, or both. Relevant observational properties, the type of information used to constrain the pulsar mass, and the range of allowable pulsar masses are summarized for the binary systems 3U 0900-40, Cen X-3, SMC X-1, Her X-1, and PSR 1913+16. It is found that as long as the general theory of relativity is correct, neutron-star masses should range from about 1.4 to 1.9 solar masses if the companion is a normal white dwarf or should be less than about 1.9 solar masses if the companion is some other object. It is concluded that these mass estimates are entirely consistent with the predictions of nuclear physics theory.

Joss, P. C.↗

Performance of NOAA-20 VIIRS Solar Diffuser and Solar Diffuser Stability Monitor

Visible Infrared Imaging Radiometer Suite (VIIRS) radiometrically calibrates its reflective solar bands (RSBs) primarily through a sunlit onboard solar diffuser (SD). The sunlit SD provides a known radiance under the condition that the absolute product of the SD screen transmittance and the bidirectional reflectance distribution function (BRDF) along the SD-to-telescope direction is accurately known. The BRDF changes due to solar exposure. The change, referred to as the H-factor, is monitored by the onboard SD stability monitor (SDSM). The accuracy of the retrieved H-factor propagates to the retrieved F-factor which corrects the scene spectral radiance. High accuracy of the retrieved H-factor relies on high accuracies in the SDSM screen relative effective transmittance and the relative product of the SD screen effective transmittance and the BRDF at the mission start, and a high SDSM detector signal-to-noise ratio (SNR). This article briefly reviews the algorithms used for the NOAA-20 (N20) VIIRS RSB on-orbit radiometric calibration. Additionally, we show the performance of the N20 VIIRS SDSM, giving the SDSM detector SNRs and the SDSM detector gain temporal changes. We develop a model for the SNRs. The model shows that the decreased SNRs in time are due to the detector gain decreases. We also show the N20 VIIRS SD on-orbit performance, measured by the retrieved H-factor and the estimated standard deviation of its error. The H-factor for the telescope view is obtained from the H-factor for the SDSM view, multiplied by an H-factor angular dependence term. We use an innovative method to determine the angular dependence, using the dependence obtained for the Suomi National Polar-orbiting Partnership (SNPP) VIIRS.

VIIRS↗

Estimates of Leonid Storm Probabilities and Fluxes from Historical Information

We have analyzed accounts of Leonid storms and showers occurring near the 33 year resonance to derive probabilities of the occurrence of Leonid storms as a function of time since comet nodal passage and distance to the orbit of the particle stream. Based on this analysis, we have obtained the following storm probabilities for the coming apparition: 1997 - 33%, 1998 - 60%, 1999 - 100%, and 2000 - 25%. 95% confidence bands are also computed for these years. An expression for the Leonid storm flux is derived using a simple velocity-corrected ZHR scaling to the sporadic flux, which is then compared to that obtained from observations of the 1966 Leonid storm. The two results agree to within a factor of five, provided the Kessler meteor mass-magnitude relation is used. If the Jenniskens mass-magnitude relation is adopted, then the results are more disparate, disagreeing by a full order of magnitude. From the standpoint of spacecraft risk, it would make sense to choose the more conservative of the two relations, so the expression for the Leonid storm flux is F(sub storm) = 3x 10(exp 19) ZHR m(exp -1.3), where m, the meteoroid mass, is in grams, and the flux is in units of # /m2s. Based on the historical record, we are expecting Leonid ZHR's somewhere between 1000 and 5000 in 1998 and 1999.

Cooke, William J., Jr.↗

Properties and Astrophysical Implications of the 150 M ⊙ Binary Black Hole Merger GW190521

The gravitational-wave signal GW190521 is consistent with a binary black hole (BBH) merger source at redshift 0.8 with unusually high component masses, 85-14+21 M o˙ and 66-18+17 M ⊙ , compared to previously reported events, and shows mild evidence for spin-induced orbital precession. The primary falls in the mass gap predicted by (pulsational) pair-instability supernova theory, in the approximate range 65-120 M ⊙ . The probability that at least one of the black holes in GW190521 is in that range is 99.0%. The final mass of the merger (142-16+28 M ⊙ ) classifies it as an intermediate-mass black hole. Under the assumption of a quasi-circular BBH coalescence, we detail the physical properties of GW190521's source binary and its post-merger remnant, including component masses and spin vectors. Three different waveform models, as well as direct comparison to numerical solutions of general relativity, yield consistent estimates of these properties. Tests of strong-field general relativity targeting the merger-ringdown stages of the coalescence indicate consistency of the observed signal with theoretical predictions. We estimate the merger rate of similar systems to be 0.13-0.11+0.30 Gpc -3 yr -1 . We discuss the astrophysical implications of GW190521 for stellar collapse and for the possible formation of black holes in the pair-instability mass gap through various channels: via (multiple) stellar coalescences, or via hierarchical mergers of lower-mass black holes in star clusters or in active galactic nuclei. We find it to be unlikely that GW190521 is a strongly lensed signal of a lower-mass black hole binary merger. We also discuss more exotic possible sources for GW190521, including a highly eccentric black hole binary, or a primordial black hole binary.

79 ASTRONOMY AND ASTROPHYSICS↗

Differential spacecraft tracking by interferometry

This study estimates measurement system errors for two space vehicles on the surface of Mars, and for two Mars orbiting spacecraft, which are being tracked by differential interferometry. In these examples, signals from all spacecraft lie within the same beamwidth of an earth-based radio antenna. The measurements of all spacecraft signals are made simultaneously; errors that scale with angular source separation or with temporal separation between measurement epochs are practically removed. It is shown that errors due to system thermal noise and to systematic effects within ground receiver electronics dominate, except for geometries when signals pass close to the sun, when solar plasma becomes the dominant error source. The instantaneous relative position of two orbiters may be measured to within ten meters, leading to 50-meter three-dimensional orbital accuracy.

Border, James S.↗

Thermal Protection Requirements for Near-Earth Aeroassisted Orbital Transfer Vehicle Missions

The thermal protection required for decelerating and maneuvering spacecraft by aerodynamic forces is determined for return missions from geosynchronous to low Earth orbits. The effect of vehicle configuration on surface heating rates and selection of heat shield materials is analyzed. The effects of the current widespread estimates in the structure of atmospheric density are also evaluated. It is shown that nonequilibrium radiation can be a major source of surface heating during atmospheric entry and a significant factor for heat shielding requirements. It is also demonstrated that drag-brake concepts have application to a broad range of orbital transfer missions because of the favorable tradeoffs with aeromaneuvering vehicles in volumetric efficiency, retrothrust plane-change capability, and heat protection requirements. In addition, the results of this study indicate that the aeroassist technique produces acceptable penalties in vehicle payload capacity for drag-brake concepts, because of the system's heat protection requirements, and is highly attractive relative to all-propulsive orbital change maneuvers.

Menees, Gene P.↗

Properties and Astrophysical Implications of the 150 M Binary Black Hole Merger GW190521

The gravitational-wave signal GW190521 is consistent with a binary black hole (BBH) merger source at redshift 0.8 with unusually high component masses, 85 (+21,-14) Mꙩ and 66 (+17,-18) Mꙩ, compared to previously reported events, and shows mild evidence for spin-induced orbital precession. The primary falls in the mass gap predicted by (pulsational) pair-instability supernova theory, in the approximate range 65–120 Mꙩ. The probability that at least one of the black holes in GW190521 is in that range is 99.0%. The final mass of the merger (142 (+28,-16) Mꙩ) classifies it as an intermediate-mass black hole. Under the assumption of a quasi-circular BBH coalescence, we detail the physical properties of GW190521’s source binary and its post-merger remnant, including component masses and spin vectors. Three different waveform models, as well as direct comparison to numerical solutions of general relativity, yield consistent estimates of these properties. Tests of strong-field general relativity targeting the merger-ringdown stages of the coalescence indicate consistency of the observed signal with theoretical predictions. We estimate the merger rate of similar systems to be 0.13 (+0.30,-0.11)Gp/cu.c yr. We discuss the astrophysical implications of GW190521 for stellar collapse and for the possible formation of black holes in the pair-instability mass gap through various channels: via (multiple) stellar coalescences, or via hierarchical mergers of lower-mass black holes in star clusters or in active galactic nuclei. We find it to be unlikely that GW190521 is a strongly lensed signal of a lower-mass black hole binary merger. We also discuss more exotic possible sources for GW190521, including a highly eccentric black hole binary, or a primordial black hole binary.

R. Abbott↗

High-degree Gravity Models from GRAIL Primary Mission Data

We have analyzed Ka‒band range rate (KBRR) and Deep Space Network (DSN) data from the Gravity Recovery and Interior Laboratory (GRAIL) primary mission (1 March to 29 May 2012) to derive gravity models of the Moon to degree 420, 540, and 660 in spherical harmonics. For these models, GRGM420A, GRGM540A, and GRGM660PRIM, a Kaula constraint was applied only beyond degree 330. Variance‒component estimation (VCE) was used to adjust the a priori weights and obtain a calibrated error covariance. The global root‒mean‒square error in the gravity anomalies computed from the error covariance to 320×320 is 0.77 mGal, compared to 29.0 mGal with the pre‒GRAIL model derived with the SELENE mission data, SGM150J, only to 140×140. The global correlations with the Lunar Orbiter Laser Altimeter‒derived topography are larger than 0.985 between l = 120 and 330. The free‒air gravity anomalies, especially over the lunar farside, display a dramatic increase in detail compared to the pre‒GRAIL models (SGM150J and LP150Q) and, through degree 320, are free of the orbit‒track‒related artifacts present in the earlier models. For GRAIL, we obtain an a posteriori fit to the S‒band DSN data of 0.13 mm/s. The a posteriori fits to the KBRR data range from 0.08 to 1.5 micrometers/s for GRGM420A and from 0.03 to 0.06 micrometers/s for GRGM660PRIM. Using the GRAIL data, we obtain solutions for the degree 2 Love numbers, k20=0.024615+/-0.0000914, k21=0.023915+/-0.0000132, and k22=0.024852+/-0.0000167, and a preliminary solution for the k30 Love number of k30=0.00734+/-0.0015, where the Love number error sigmas are those obtained with VCE.

Primary 1↗