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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS2021

Deriving Mercury Geodetic Parameters with Altimetric Crossovers from the Mercury Laser Altimeter (MLA)

Based on the previous applications of laser altimetry to planetary geodesy at GSFC, we use the recently developed PyXover software package to analyze altimetric crossovers from the Mercury Laser Altimeter (MLA). Using PyXover, we place new constraints on Mercury's geodetic parameters via least squares minimization of crossover discrepancies. We simultaneously solve for orbital corrections for each MLA ground track, for the geodetic parameters of the International Astronomical Union-recommended orientation model for Mercury (pole right-ascension and declination coordinates, prime meridian rotation rate, and librations), and for the Mercury's Love number h2. We calibrate the formal errors of our solution based on closed-loop simulations and on the level of robustness against a priori values, data selection, and parametrization. Our solution of the Mercury's rotational parameters is consistent with published values. In particular, our new estimate for the orientation of the pole places Mercury in a Cassini state, with an obliquity ϵ = 2.031 ± 0.03 arcmin compatible with previous “surface” related measurements. Moreover, we provide a first data-based estimate of the Love number h_(2) = 1.55 ± 0.65. The latter is consistent with expectations from models of Mercury's interior, although its precision does not enable their refinement.

S. Bertone↗
NASA NTRS2021

Two-Spacecraft Orbiting in Opposition to Enable Bistatic Radar Observations Around an Asteroid

Fundamental answers about the origin and evolution of the Solar System hinge on our ability to image in detail the 3D interior structure of small bodies at highresolution. By collecting radar measurements we can ultimately create 3D maps of the interior structure. In this study we focus our attention on a specific mission scenario which consists of a carrier spacecraft and two daughter spacecraft sent to orbit the asteroid Apophis. The orbits of the spacecraft are optimized to maximize radar measurements by dynamically modeling the harmonics and solar radiation pressure. For long mission durations, orbital correction maneuvers maintain the spacecraft in formation.

Anderson, Rodney L.↗
NASA NTRS1972

Tracking and data system support for the Mariner Mars 1971 mission. Volume 2: First trajectory correction maneuver through orbit insertion

The Deep Space Tracking and Data System activities in support of the Mariner Mars 1971 project from the first trajectory correction maneuver on 4 June 1971 through cruise and orbit insertion on 14 November 1971 are presented. Changes and updates to the TDS requirements and to the plan and configuration plus detailed information on the TDS flight support performance evaluation and the preorbital testing and training are included. With the loss of Mariner 8 at launch, a few changes to the Mariner Mars 1971 requirements, plan, and configuration were necessitated. Mariner 9 is now assuming the former mission plan of Mariner 8, including the TV mapping cycles and a 12-hr orbital period. A second trajectory correction maneuver was not required because of the accuracy of the first maneuver. All testing and training for orbital operations were completed satisfactorily and on schedule. The orbit insertion was accomplished with excellent results.

Textor, G. P.↗
DOE OSTI2019

Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction

The Fermi-Löwdin orbital (FLO) approach to the Perdew-Zunger self-interaction correction (PZ-SIC) to density functional theory (DFT) is described and an improved approach to the problem of optimizing the Fermi-orbitals in order to minimize the DFT-SIC total energy is introduced. To illustrate the use of the FLO-SIC method, results are given for several applications involving problems where self-interaction errors are pronounced.

36 MATERIALS SCIENCE↗
NASA NTRS1980

MRS proof-of-concept on atmospheric corrections. Atmospheric corrections using an orbital pointable imaging system

The feasibility of using a pointable imager to determine atmospheric parameters was studied. In particular the determination of the atmospheric extinction coefficient and the path radiance, the two quantities that have to be known in order to correct spectral signatures for atmospheric effects, was simulated. The study included the consideration of the geometry of ground irradiance and observation conditions for a pointable imager in a LANDSAT orbit as a function of time of year. A simulation study was conducted on the sensitivity of scene classification accuracy to changes in atmospheric condition. A two wavelength and a nonlinear regression method for determining the required atmospheric parameters were investigated. The results indicate the feasibility of using a pointable imaging system (1) for the determination of the atmospheric parameters required to improve classification accuracies in urban-rural transition zones and to apply in studies of bi-directional reflectance distribution function data and polarization effects; and (2) for the determination of the spectral reflectances of ground features.

Slater, P. N.↗
DOE OSTI2022

Complex Fermi–Löwdin orbital self-interaction correction

Here, this paper introduces the use of complex Fermi orbital descriptors (FODs) in the Fermi–Löwdin self-interaction-corrected density functional theory (FLOSIC). With complex FODs, the Fermi–Löwdin orbitals (FLOs) that are used to evaluate the SIC correction to the total energy become complex. Complex FLO-SIC (cFLOSIC) calculations based on the local spin density approximation produce total energies that are generally lower than the corresponding energies found with FLOSIC restricted to real orbitals (rFLOSIC). The cFLOSIC results are qualitatively similar to earlier Perdew–Zunger SIC (PZ-SIC) calculations using complex orbitals. The energy lowering stems from the exchange–correlation part of the self-interaction correction. The Hartree part of the correction is more negative in rFLOSIC. The energy difference between real and complex solutions is greater for more strongly hybridized FLOs in atoms and for FLOs corresponding to double and triple bonds in molecules. The case of N2 is examined in detail to show the differences between the real and complex FLOs. We show that the complex triple-bond orbitals are simple, and physically appealing combinations of π and σ g orbitals that have not been discussed before. Consideration of complex FODs, and resulting unitary transformations, underscores the fact that FLO centroids are not necessarily good guesses for FOD positions in a FLOSIC calculation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Method-independent cusps for atomic orbitals in quantum Monte Carlo

Here, we present an approach for augmenting Gaussian atomic orbitals with correct nuclear cusps. Like the atomic orbital basis set itself and unlike previous cusp corrections, this approach is independent of the many-body method used to prepare wave functions for quantum Monte Carlo. Once the basis set and molecular geometry are specified, the cusp-corrected atomic orbitals are uniquely specified, regardless of which density functionals, quantum chemistry methods, or subsequent variational Monte Carlo optimizations are employed. We analyze the statistical improvement offered by these cusps in a number of molecules and find them to offer similar advantages as molecular-orbital-based approaches while remaining independent of the choice of many-body method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction

We present pyflosic, an open-source, general-purpose python implementation of the Fermi–Löwdin orbital self-interaction correction (FLO-SIC), which is based on the python simulation of chemistry framework (pyscf) electronic structure and quantum chemistry code. Thanks to pyscf, pyflosic can be used with any kind of Gaussian-type basis set, various kinds of radial and angular quadrature grids, and all exchange-correlation functionals within the local density approximation, generalized-gradient approximation (GGA), and meta-GGA provided in the libxc and xcfun libraries. A central aspect of FLO-SIC is the Fermi-orbital descriptors, which are used to estimate the self-interaction correction. Importantly, they can be initialized automatically within pyflosic; they can also be optimized within pyflosic with an interface to the atomic simulation environment, a python library that provides a variety of powerful gradient-based algorithms for geometry optimization. Although pyflosic has already facilitated applications of FLO-SIC to chemical studies, it offers an excellent starting point for further developments in FLO-SIC approaches, thanks to its use of a high-level programming language and pronounced modularity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Formation of on-site normal points

We describe our methods of fitting a smoothing function to observational range differences from a predicted orbit, by deducing corrections to the orbit in the radial and along-track directions. The method has been used on observations of a variety of satellites, and using predicted orbits computed both by numerical integration using IRV's as starting values and analytically from orbital elements. The along-track corrections to the predicted orbit have been successfully used in the form of time biases to improve subsequent predictions, and a statistical test has been devised to ensure that the range residuals may be used to form unbiased quick look normal points.

Appleby, G. M.↗
DOE OSTI2022

Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions

Density functional theory (DFT)-based descriptions of the adsorption of small molecules on transition metal ions are prone to self-interaction errors. Here, we show that such errors lead to a large over-estimation of adsorption energies of small molecules on Cu + , Zn + , Zn 2+ , and Mn + in local spin density approximation (LSDA) and Perdew, Burke, Ernzerhof (PBE) generalized gradient approximation calculations compared to reference values computed using the coupled-cluster with single, doubles, and perturbative triple excitations method. These errors are significantly reduced by removing self-interaction using the Perdew–Zunger self-interaction correction (PZ-SIC) in the Fermi–Löwdin Orbital (FLO) SIC framework. In the case of FLO-PBE, typical errors are reduced to less than 0.1 eV. Furthermore, analysis of the results using DFT energies evaluated on self-interaction-corrected densities [DFT(@FLO)] indicates that the density-driven contributions to the FLO-DFT adsorption energy corrections are roughly the same size in DFT = LSDA and PBE, but the total corrections due to removing self-interaction are larger in LSDA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1962

VELOCITY REQUIREMENTS FOR THE CORRECTION OF A 24-HOUR ORBIT

An investigation of the amount of velocity or energy required to correct an orbit to a near-perfect, circular, equatorial orbit with a period of one sidereal day. The required velocity is shown to be a function of the satellite position and velocity errors at the time correction is to be performed, as well as certain parameters inherent in the "guidance law." The results in their final form permit computation of the corrective velocity as a function of initial injection cut-off errors and errors arising from perturbative accelerations.

ORBIT↗
DOE OSTI2018

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings

We analyze the effect of removing self-interaction error on magnetic exchange couplings using the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method in the framework of density functional theory (DFT). We compare magnetic exchange couplings obtained from self-interaction-free FLOSIC calculations with the local spin density approximation (LSDA) with several widely used DFT realizations and wave function based methods. To this end, we employ the linear H–He–H model system, six organic radical molecules, and [Cu 2 Cl 6 ] 2- as representatives of different types of magnetic interactions. Finally, we show that the simple self-interaction-free version of LSDA improves calculated couplings with respect to LSDA in all cases, even though the nature of the exchange interaction varies across the test set, and in most cases, it yields results comparable to modern hybrids and range-separated approximate functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Bond length alternation of π -conjugated polymers predicted by the Fermi–Löwdin orbital self-interaction correction method

π-conjugated polymers have been used in a wide range of practical applications, partly due to their unique properties that originate in the delocalization of electrons through the polymer backbone. The level of delocalization can be characterized by the induced bond length alternation (BLA), with shorter BLA connected with strong delocalization and vice versa. The accurate description of this structural parameter can be considered a benchmark for testing the capability of different electronic structure methods for self-interaction error (SIE) removal and electron correlation inclusion. Density functional theory (DFT), in its local or semi-local flavors, suffers from SIE and, thus, underestimates the BLA compared to self-interaction-free methods. In this work, we utilize the Fermi–Löwdin orbital self-interaction correction (FLOSIC) method for one-electron self-interaction removal to characterize the BLA of five oligomers with increasing length extrapolated to the polymeric limit. We compare the self-interaction-free BLA to several DFT approximations, Møller–Plesset second-order perturbation theory (MP2), and the BLA obtained with the domain based local pair natural orbital CCSD(T) [DLPNO-CCSD(T)] approximation. Our findings show that FLOSIC corrects for the small BLA given by (semi-)local DFT approximations, but it tends to overcorrect with respect to CAM-B3LYP, MP2, and DLPNO-CCSD(T).

Chemistry↗
DOE OSTI2019

Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional

Despite the success of density functional approximations (DFAs) in describing the electronic properties of many-electron systems, the most widely used approximations suffer from self-interaction errors (SIE) that limit their predictive power. Herein we describe the effects of removing SIE from the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (GGA) using the Fermi-Lowdin Orbital Self-Interaction Correction (FLOSIC) method. FLOSIC is a size-extensive implementation of the Perdew-Zunger self-interaction correction (PZ-SIC) formalism. We find that FLOSIC-SCAN calculations require careful treatment of numerical details and describe an integration grid that yields reliable accuracy with this approach. We investigate the performance of FLOSIC-SCAN for predicting a wide array of properties and find that it provides better results than FLOSIC-LDA and FLOSIC-PBE in nearly all cases. Furthermore, it gives better predictions than SCAN for orbital energies and dissociation energies where self-interaction effects are known to be important, but total energies and atomization energies are made worse. For these properties, we also investigate the use of the self-consistent FLOSIC-SCAN density in the SCAN functional and find that this DFA@FLOSIC-DFA approach yields improved results compared to pure, self-consistent SCAN calculations. Thus FLOSIC-SCAN provides improved results over the parent SCAN functional in cases where SIEs are dominant, and even when they are not, if the SCAN@FLOSIC-SCAN method is used.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗