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At least 145 records · Page 8

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DOE OSTI2024

MolSym : A Python package for handling symmetry in molecular quantum chemistry

A consideration of the point group symmetry of molecules is often advantageous from a computational efficiency standpoint and sometimes necessary for the correct treatment of chemical physics problems. Many modern electronic structure software packages include a treatment of symmetry, but these are sometimes incomplete or unusable outside of that program’s environment. Therefore, we have developed the MolSym package for handling molecular symmetry and its associated functionalities to provide a platform for including symmetry in the implementation and development of other methods. Features include point group detection, molecule symmetrization, arbitrary generation of symmetry element sets and character tables, and symmetry adapted linear combinations of real spherical harmonic basis functions, Cartesian displacement coordinates, and internal coordinates. We present some of the advantages of using molecular symmetry as achieved by MolSym, particularly with respect to Hartree–Fock theory, and the reduction of finite difference displacements in gradient/Hessian computations. Furthermore, this package is designed to be easily integrated into other software development efforts and may be extended to further symmetry applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

A selection function toolbox for subsets of astronomical catalogues

ABSTRACT Large catalogues are ubiquitous throughout astronomy, but most scientific analyses are carried out on smaller samples selected from these catalogues by chosen cuts on catalogued quantities. The selection function of that scientific sample – the probability that a star in the catalogue will satisfy these cuts and so make it into the sample – is thus unique to each scientific analysis. We have created a general framework that can flexibly estimate the selection function of a sample drawn from a catalogue in terms of position, magnitude and colour. Our method is unique in using the binomial likelihood and accounting for correlations in the selection function across position, magnitude, and colour using Gaussian processes and spherical harmonics. We have created a new open-source python package selectionfunctiontoolbox that implements this framework and used it to make three different estimates of the APOGEE DR16 red giant sample selection function, as a subset of 2MASS, with each estimate using an increasing amount of technical knowledge of the APOGEE targeting. In a companion paper, we applied our methodology to derive estimates of the astrometric and spectroscopic selection functions of Gaia EDR3. Our framework will make it trivial for astrophysicists to estimate the selection function that they should be using with the custom sample of stars that they have chosen to answer their scientific question.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2021

Patched Local Lunar Gravity Solutions using GRAIL Data

We present a method to determine local gravity fields for the Moon using Gravity Recovery and Interior Laboratory (GRAIL) data. We express gravity as gridded gravity anomalies on a sphere, and we estimate adjustments to a background global start model expressed in spherical harmonics. We processed GRAIL Ka-band range-rate data with a short-arc approach, using only data over the area of interest. We determine our gravity solutions using neighbor smoothing constraints. We divided the entire Moon into twelve regions and two polar caps, with a resolution of 0.15˚ x 0.15˚ (which is equivalent to degree and order 1199 in spherical harmonics), and determined the optimal smoothing parameter for each area by comparing localized correlations between gravity and topography for each solution set. Our selected areas share nodes with surrounding areas and they are overlapping. To mitigate boundary effects, we patch the solutions together by symmetrically omitting the boundary parts of overlapping solutions. Our new solution has been iterated, and it has improved correlations with topography when compared to a fully iterated global model. Our method requires fewer resources, and can easily handle regionally varying resolution or constraints. The smooth model describes small-scale features clearly, and can be used in local studies of the structure of the lunar crust.

Sander Goossens↗

NASA NTRS1998

Modelling and Estimation of Dynamic Ocean Topography Within Global Geopotential Solutions

In this poster, we will present a report on the ongoing investigation "Improved Gravitational and Dynamic Height Models Through the use of Oceanographic Data." we have used a two year mean (1993-1994) of the Dynamic ocean Topography (DOT) field implied by the Semtner and Chervin POCM_4B model, and developed normal equations in surface spherical harmonics to degree and order 30. These normal equations, were combined with normal equations derived from TOPEX and ERS-1 altimeter data over the same time period. Combination solutions (based on satellite tracking data, altimeter data, surface gravity data and OCM data) were were developed Test solutions were obtained estimating the DOT field to 2Ox2O and 3ox3O. These solutions were tested with independent DOT values computed over 38 WOCE hydrographic sections, which contained a total of 3072 stations and represented 216000 km of travelled lines. The weighted standard deviation of the differences between the DOT obtained from the hydrographic data and and the field estimated from the joint combination solutions was computed for each of the test models, the weighted standard deviation for the baseline combination solution excluding the POCM4_B data was 9.7 cm for a DOT solution to 30x30, where introducing the POCM4_B data into the combination model reduced the standard deviation to 9.2 cm, indicating the the introduction of oceanographic information benefits the solution for the dynamic ocean topography. We will discuss the weighting schemes applied and the method of solution. Another aspect of our investigation involves testing alternate parametric representations of the dynamic height field. We looked at the alternative representations in terms of the Proudman functions (PF), and compared these to the use of spherical harmonics (SH) to represent the dynamic ocean topography, using once again the 1993 and 1994 output of the POCM4_B OCM as the reference model. A significant advantage of PF's over SH's is that the former require no "fill-in" values over areas where the DOT is undefined. We show that the PF and SH results using equal number of parameters agree quite well in overall content. In addition, PFs appear better suited for representation of high frequency signals close to the signal boundary. The development of the PF solutions for the DOT will be described and the statistics of the comparisons will be presented.

Lemoine, Frank G.↗

NASA NTRS1976

Automatic noise limiter-blanker

A blanker system that may be used with audio noise limiters or automatic noise limiters was described. The system employs a pair of silicon diodes and two RC filters connected across the feedback impedance of an operational amplifier so as to counteract impulse noise interference caused by local spherics activity or 60 Hz harmonics radiated from ac motor control systems. The following information is given: circuit diagram and description, operating details, evaluation, discussion of other noise blanking methods.

Burhans, R. W.↗

NASA NTRS1989

Optimum data weighting and error calibration for estimation of gravitational parameters

A new technique was developed for the weighting of data from satellite tracking systems in order to obtain an optimum least squares solution and an error calibration for the solution parameters. Data sets from optical, electronic, and laser systems on 17 satellites in GEM-T1 (Goddard Earth Model, 36x36 spherical harmonic field) were employed toward application of this technique for gravity field parameters. Also, GEM-T2 (31 satellites) was recently computed as a direct application of the method and is summarized here. The method employs subset solutions of the data associated with the complete solution and uses an algorithm to adjust the data weights by requiring the differences of parameters between solutions to agree with their error estimates. With the adjusted weights the process provides for an automatic calibration of the error estimates for the solution parameters. The data weights derived are generally much smaller than corresponding weights obtained from nominal values of observation accuracy or residuals. Independent tests show significant improvement for solutions with optimal weighting as compared to the nominal weighting. The technique is general and may be applied to orbit parameters, station coordinates, or other parameters than the gravity model.

Lerch, F. J.↗

NASA NTRS2006

Repeat Ground Track Lunar Orbits in the Full-Potential Plus Third-Body Problem

A high degree and order Lunar gravitational field is superimposed on the Earth-Moon Restricted Three Body model to capture the dominating forces on a spacecraft in the vicinity of the Moon. For the synchronously rotating Moon, periodic orbits in this model map repeat ground tracks and represent higher order solutions to the frozen orbit problem. The near-circular, stable or near-stable solutions are found over a wide range of defining characteristics making them suitable for long-lifetime parking applications such as science orbits, crew exploration vehicle parking orbits, and global coverage constellation orbits. A full ephemeris is considered for selected orbits to evaluate the validity of the time-invariant, simplified model. Of the most promising results are the low-altitude families of near-circular, inclined orbits that maintain long-term stability despite the highly non-spherical Lunar gravity. The method is systematic and enables rapid design and analysis of long-life orbits around any tidally-locked celestial body with an arbitrarily high degree and order spherical harmonic gravity field. .

periodic↗

DOE OSTI2025

Analytical expression of a finite, long, conical canted-cosine-theta coil for particle collider interaction regions

Magnets in the accelerator interaction region (IR) present significant challenges because of high field requirements and limited available space. Conical-shaped magnets offer advantages in these environments by allowing closer placement to the interaction point while maintaining clearance from synchrotron radiation. Interestingly, numerical studies have shown that conical canted-cosine-theta (CCT) designs produce a constant field distribution along the axial direction in the IR quadrupoles for the Electron-Ion Collider (EIC) at Brookhaven National Laboratory. However, the field harmonics generated by conical CCT windings are not yet fully understood. This paper presents an analytical approach to describe the magnetic field produced by a conical surface current and proposes a method for designing conical CCT magnets for accelerator applications. First, we begin with a surface current sheet having a general cosine-theta distribution in spherical coordinates and solve the vector potential using the Green’s function. The magnetic fields generated by the conical current sheet are expressed using associated Legendre polynomials. These results are then related to circular field harmonics and integral field harmonics for designing a coil that produces a pure multipole field. Next, a single layer of the conical CCT winding path is produced based on the cosine-theta current distribution. Finally, the magnetic field quality of dipole and quadrupole conical CCT coils with multiple layers is verified using the Biot-Savart law.

Yang, Ye↗

DOE OSTI2022

Calibration and Localization of Optically Pumped Magnetometers Using Electromagnetic Coils

In this paper, we propose a method to estimate the position, orientation, and gain of a magnetic field sensor using a set of (large) electromagnetic coils. We apply the method for calibrating an array of optically pumped magnetometers (OPMs) for magnetoencephalography (MEG). We first measure the magnetic fields of the coils at multiple known positions using a well-calibrated triaxial magnetometer, and model these discreetly sampled fields using vector spherical harmonics (VSH) functions. We then localize and calibrate an OPM by minimizing the sum of squared errors between the model signals and the OPM responses to the coil fields. We show that by using homogeneous and first-order gradient fields, the OPM sensor parameters (gain, position, and orientation) can be obtained from a set of linear equations with pseudo-inverses of two matrices. The currents that should be applied to the coils for approximating these low-order field components can be determined based on the VSH models. Computationally simple initial estimates of the OPM sensor parameters follow. As a first test of the method, we placed a fluxgate magnetometer at multiple positions and estimated the RMS position, orientation, and gain errors of the method to be 1.0 mm, 0.2°, and 0.8%, respectively. Lastly, we calibrated a 48-channel OPM array. The accuracy of the OPM calibration was tested by using the OPM array to localize magnetic dipoles in a phantom, which resulted in an average dipole position error of 3.3 mm. The results demonstrate the feasibility of using electromagnetic coils to calibrate and localize OPMs for MEG.

47 OTHER INSTRUMENTATION↗

NASA NTRS1976

Structure of the atmosphere of Jupiter from Pioneer 10 and 11 radio occultation measurements

A technique for incorporating effects of the oblateness of Jupiter's atmosphere into the data analysis procedure for radio-occultation measurements is described which makes use of a spherical harmonic representation of the gravity field to compute the shape of the planet. With this technique, the center of refraction is located by the radius of curvature and the normal direction at the closest approach point of the ray. The present technique, a subsequent approximation involving the use of a constant center of refraction, and the Abel integral transform inversion method for spherical planets are applied to Pioneer 10 and 11 data. All the intermediate results obtained show a temperature inversion between 10 and 100 mb, with temperatures from 130 to 170 K at 10 mb and from 80 to 120 K at 100 mb. Comparison of the radio-occultation profiles with radiative-convective equilibrium models and the temperature profile based on Pioneer 10 IR radiometer data indicates good agreement between the models and the occultation results.

Kliore, A. J.↗

DOE OSTI2020

Towards a self-consistent analysis of the anisotropic galaxy two- and three-point correlation functions on large scales: application to mock galaxy catalogues

We establish a practical method for the joint analysis of anisotropic galaxy two- and three-point correlation functions (2PCF and 3PCF, respectively) on the basis of the decomposition formalism of the 3PCF using tripolar spherical harmonics. We perform such an analysis with MultiDark-Patchy mock catalogues to demonstrate and understand the benefit of the anisotropic 3PCF. We focus on scales above $80\, h^{-1}\, {\rm Mpc}$, and use information from the shape and the baryon acoustic oscillation (BAO) signals of the 2PCF and 3PCF. We also apply density field reconstruction to increase the signal-to-noise ratio of BAO in the 2PCF measurement, but not in the 3PCF measurement. In particular, we study in detail the constraints on the angular diameter distance and the Hubble parameter. We build a model of the bispectrum or 3PCF that includes the non-linear damping of the BAO signal in redshift space. We carefully account for various uncertainties in our analysis including theoretical models of the 3PCF, window function corrections, biases in estimated parameters from the fiducial values, the number of mock realizations to estimate the covariance matrix, and bin size. The joint analysis of the 2PCF and 3PCF monopole and quadrupole components shows a $30{{\ \rm per\ cent}}$ and $20{{\ \rm per\ cent}}$ improvement in Hubble parameter constraints before and after reconstruction of the 2PCF measurements, respectively, compared to the 2PCF analysis alone. Furthermore, this study clearly shows that the anisotropic 3PCF increases cosmological information from galaxy surveys and encourages further development of the modelling of the 3PCF on smaller scales than we consider.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1992

Incorporation of a priori gravity field information in satellite orbit determination using bin parameters

A method to determine satellite orbits using tracking data and a priori gravitational field is described. The a priori constraint on the orbit dynamics is determined by the covariance matrix of the spherical harmonic coefficients for the gravity model, so that the optimal combination of the measurements and gravitational field is achieved. A set of bin parameters is introduced to represent the perturbation of the gravitational field on the position of the satellite orbit. The covariance matrix of a conventional gravity model is transformed into that for the bin parameters by the variational partial derivatives. The covariance matrices of the bin parameters and the epoch state are combined to form the covariance matrix of the satellite positions at the measurement times. The combined matrix is used as the a priori information to estimate the satellite positions with measurements.

Wu, Jiun-Tsong↗

DOE OSTI2025

Directional finite difference method for directly solving 3D gyrokinetic field equations with enhanced accuracy

The gyrokinetic (GK) field equation is a three-dimensional (3D) elliptic equation, but it is often simplified to a set of two-dimensional (2D) equations by assuming that the field does not vary along a specific direction. However, this simplification can introduce inevitable 0th-order numerical errors, as nonlinear mode coupling in toroidal geometry can produce undesirable harmonic modes that violate the assumption. In this work, we propose a novel directional finite difference method (FDM) with a local coordinate transformation to better resolve the target field of interest. The directional FDM can accurately solve 3D GK field equations without simplifications, which can overcome the limitations of conventional methods. The accuracy and efficiency of different FDMs are analyzed in great detail for a variety of geometries, from simple 2D Cartesian coordinates to realistic 3D curvilinear coordinates. The 0th-order numerical errors of simplified 2D GK equations were found to be more problematic for low-harmonic modes and low aspect ratio geometries such as spherical tokamaks. On the other hand, the directional 3D FDM can accurately resolve a much wider range of harmonic modes aligned to the direction of interest, including the low-harmonic modes. In conclusion, we demonstrate that the directional 3D FDM is a highly effective algorithm for solving the 3D GK field equations, achieving accuracy improvements of 10 to 100 times or more, particularly for low-harmonic modes in spherical tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2012

Improved Maneuver Reconstructions for the GRAIL Orbiters

Maneuver reconstructions for the Gravity Recovery and Interior Laboratory (GRAIL) A and B lunar orbiters were improved through updates to the orbit determination filter and dynamic models. Consistent reconstructions of the 27 GRAIL A and B maneuvers from the Trans-Lunar Cruise phase in the fall of 2011 through the Transition to Science Formation phase in February 2012 were performed. Standard methods of orbit determination were applied incorporating the latest dynamic models and filter strategies developed by the GRAIL Navigation and Science Teams, including a high resolution, 420 x 420 degree and order lunar spherical harmonic gravity field model. For Trans-Lunar Cruise for GRAIL-A (TLC-A), all maneuvers executed with delta V errors below 5.50 +/- 0.50 mm/s and pointing errors below 0.25 degrees. GRAIL-A lunar orbit maneuvers had delta V errors below 30.0 mm/s and pointing errors below 0.51 degrees. For TLC-B, all maneuvers executed with delta V errors below 8.60 +/- 1.41 mm/s and pointing errors below 0.300 degrees. GRAIL-B maneuvers in lunar orbit executed with maximum delta V errors of 25.0 mm/s and pointing error of 0.43 degrees. These maneuver reconstructions will enable the GRAIL Navigation Team to better characterize the main engine performance of each spacecraft. This will help the Navigation Team to navigate low (greater than 8 km) altitude orbits during the extended mission phase in the fall of 2012.

lunar mapping↗

DOE OSTI2022

Near-field radiative heat transfer between irregularly shaped dielectric particles modeled with the discrete system Green's function method

Near-field radiative heat transfer (NFRHT) between irregularly shaped dielectric particles made of SiO 2 and morphology characterized by Gaussian random spheres is studied. Particles are modeled using the discrete system Green's function (DSGF) approach, which is a volume integral numerical method based on fluctuational electrodynamics. This method is applicable to finite, three-dimensional objects, and all system interactions are defined independent of thermal excitation by a generalized system Green's function. The DSGF method is deemed suitable to model NFRHT between irregularly shaped particles after verification against the analytical solution for chains of two and three SiO 2 spheres. The NFRHT results reveal that geometric irregularity in particles leads to a reduction of the total conductance from that of comparable perfect spheres at vacuum separation distances smaller than the particle size, a regime in which NFRHT is a surface phenomenon. At vacuum separation distances larger than the particle size, NFRHT becomes a volumetric process, and the total conductance between irregularly shaped particles converges to that of comparable perfect spheres. Spectral analysis reveals, however, that particle irregularity leads to damping and broadening of resonances at all separation distances, thereby highlighting the importance of the DSGF method for spectral engineering in the near field. The reduced spectral coherence when particle size is larger than the vacuum separation distance is attributed to coupling of surface phonon-polaritons within the randomly generated, distorted particle features. For particle size smaller than the vacuum separation distance, resonance broadening and damping are linked with the multiple localized surface phonon modes supported by the composite spherical harmonic morphologies of the Gaussian random spheres. In conclusion, this paper has direct implications for thermal management of packed particle systems, with applications in radiative property control, electronics, energy conversion, and nanomanufacturing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1983

Variational global analysis of satellite temperature soundings

A variational spherical harmonic analysis is developed for the production of global geopotential height and geostropic wind fields from the TIROS-N spacecraft's temperature sounding profiles. This scheme is based on Tykhonov's (1964) regularization method, and the smoothing parameter is determined by cross validation. The scheme is noted to be stable and computationally efficient, and it does not depend on a priori information. Its applications to three-dimensional temperature retrievals and to four-dimensional spectral analyses are illustrated.

Halem, M.↗

NASA NTRS1985

Second-order Compton-Getting effect on arbitrary intensity distribution

Theoretical studies of energetic particles in space are often referred to a special frame of reference. To compare theory with experiment, one has to transform the particle distribution from the special frame to the observer's frame, or vice versa. Various methods have been derived to obtain the directional distribution in the comoving frame from the directional fluxes measured on a spacecraft. These methods have become progressively complicated as increasingly detailed directional particle data become available. A set of 2nd order correct formulae for the transformation of an arbitrary differential intensity distribution, expressed as a series of spherical harmonics, between any two frames in constant relative motion is presented. These formulae greatly simplify the complicated procedures currently in use for the determination of the differential intensity distribution in a comoving frame.

Ng, C. K.↗

NASA NTRS1987

Equipotential transformation of multipole systems to dipole systems

The vector sum of fields produced by a set of magnetic dipoles with different magnetic moments that are both tilted from the planetary spin axis and offset from the planetary center by different amounts can be used to completely represent a planetary magnetic field in the conventional form of spherical harmonic expansion. The scalar equipotential transformation analytically results in 24 equations that may subsequently be solved for the 24 adjustable parameters in dipole systems with the predetermined main dipole. Attention is given to this method's application to the Jovian magnetic field.

Wang, W. X.↗