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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

Eclipsing binary stars as tests of gravity theories - The apsidal motion of AS Camelopardalis

AS Camelopardalis is an 8th-magnitude eclipsing binary that consists of two main-sequence (B8 V and a B9.5 V) components in an eccentric orbit (e = 0.17) with an orbital period of 3.43 days. Like the eccentric eclipsing system DI Herculis, and a few other systems, AS Cam is an important test case for studying relativistic apsidal motion. In these systems, the theoretical general relativistic apsidal motion is comparable to that expected from classical effects arising from tidal and rotational deformation of the stellar components. Accurate determinations of the orbital and stellar properties of AS Cam have been made by Hilditch (1972) and Khalliulin and Kozyreva (1983) that permit the theoretical relativistic and classical contributions to the apsidal motion to be determined reasonably well. All the published timings of primary and secondary minima have been gathered and supplemented with eclipse timings from 1899 to 1920 obtained from the Harvard plate collection. Least-squares solutions of the eclipse timings extending over an 80 yr interval yield a smaller than expected apsidal motion, in agreement with that found by Khalliulin and Kozyreva from a smaller set of data. The observed apsidal motion for AS Cam is about one-third that expected from the combined relativistic and classical effects. Thus, AS Cam joins DI Her in having an observed apsidal motion significantly less than that predicted from theory.

Maloney, Frank P.↗
NASA NTRS1979

Acoustic-gravity waves in the thermosphere of Venus

The paper studies the properties of acoustic-gravity waves in the upper atmosphere of Venus by means of a two fluid model which includes the effects of wave-induced diffusion in a diffusively separated atmosphere. It is maintained that in conjunction with neutral mass spectrometer data from the Pioneer Venus orbiter, the theory should provide information on the distribution of wave sources in the Venus upper atmosphere. In addition observed wave structure in species density measurements should generally have periods less than or equal to 30-35 min, small N2, CO, and O amplitudes, and highly variable phase shifts relative to CO2. Finally, it is noted that large-density oscillations in stratospheric cloud layer constituents are also possible and may be detectable by the Pioneer Venus large probe neutral mass spectrometer.

Del Genio, A. D.↗
NASA NTRS1981

Theory of satellite orbit-orbit resonance

On the basis of the strong mathematical and physical parallels between orbit-orbit and spin-orbit resonances, the dynamics of mutual orbit perturbations between two satellites about a massive planet are examined, exploiting an approach previously adopted in the study of spin-orbit coupling. Resonances are found to exist when the mean orbital periods are commensurable with respect to some rotating axis, which condition also involves the apsidal and nodal motions of both satellites. In any resonant state the satellites are effectively trapped in separate potential wells, and a single variable is found to describe the simultaneous librations of both satellites. The librations in longitude are 180 deg out-of-phase, with fixed amplitude ratio that depends only on their relative masses and semimajor axes. The theory is applicable to Saturn's resonant pairs Titan-Hyperion and Mimas-Tethys, and in these cases the calculated libration periods are in reasonably good agreement with the observed periods.

Blitzer, L.↗
DOE OSTI2021

DMRG on Top of Plane-Wave Kohn–Sham Orbitals: A Case Study of Defected Boron Nitride

In this paper, we analyze the numerical aspects of the inherent multi reference density matrix renormalization group (DMRG) calculations on top of the periodic Kohn-Sham density functional theory using the complete active space approach. The potential of the framework is illustrated by studying hexagonal boron nitride nanoflakes embedding a charged single boron vacancy point defect by revealing a vertical energy spectrum with a prominent multireference character. We investigate the consistency of the DMRG energy spectrum from the perspective of sample size, basis size, and active space selection protocol. Results obtained from standard quantum chemical atom-centered basis calculations and plane-wave based counterparts show excellent agreement. Furthermore, we also discuss the spectrum of the periodic sheet which is in good agreement with extrapolated data of finite clusters. These results pave the way toward applying the DMRG method in extended correlated solid-state systems, such as point defect qubit in wide band gap semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

A statistical study of merging galaxies: Theory and observations

A study of the expected frequency of merging galaxies is conducted, using the impulsive approximation. Results indicate that if we consider mergers involving galaxy pairs without halos in a single crossing time or orbital period, the expected frequency of mergers is two orders of magnitude below the observed value for the present epoch. If we consider mergers involving several orbital periods or crossing times, the expected frequency goes up by an order of magnitude. Preliminary calculation indicate that if we consider galaxy mergers between pairs with massive halos, the merger is very much hastened.

Chatterjee, Tapan K.↗
DOE OSTI2023

Even Faster Exact Exchange for Solids via Tensor Hypercontraction

Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting) approximation to periodic hybrid DFT calculations with Gaussian-type orbitals using the Gaussian plane wave approach. This is done to lower the computational scaling with respect to the number of basis functions (N) and k-points (N k ) at a fixed system size. Additionally, we propose an algorithm to fit only occupied orbital products via THC (i.e., a set of points, N ISDF ) to further reduce computation time and memory usage. This algorithm has linear scaling cost with k-points, no explicit dependence of N ISDF on basis set size, and overall cubic scaling with unit cell size. Significant speedups and reduced memory usage may be obtained for moderately sized k-point meshes, with additional gains for large k-point meshes. Adequate accuracy can be obtained using THC-oo-K for self-consistent calculations. In conclusion, we perform illustrative hybrid density function theory calculations on the benzene crystal in the basis set and thermodynamic limits to highlight the utility of this algorithm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2006

On the design of a science orbit about Europa

A science mission about Europa requires high-inclination low-altitude orbits. However, perturbations of Jupiter on the orbiter result in instability. Previous approaches to maximize the lifetime of the orbiter use the doubly averaged problem. We work with the unaveraged equations and find unstable periodic orbits with long lifetimes. These low-altitude repeat ground track solutions exist at all inclinations, making them suitable for mapping missions. The governing dynamics include Hill's model and a Europa gravity field based on synchronous moon theory. Inclusion of additional gravity terms is trivial to the solution method, and for the case of J3, we find a marginal impact on orbit lifetime. The science orbits are found to last on the order of 1 year when the initial conditions are achieved to 11 significant digits and 4 months when only 3 significant digits are achieved. Finally, we demonstrate that the solutions are robust in a realistic ephemeris model, finding average lifetimes of 3 to 4 months for wide range of initial conditions with peak lifetimes of up to 6 months.

unstable↗
NASA NTRS1986

The outer solar system for 200 million years

A special-purpose computer is used to integrate the orbits of the outer five planets for more than 100 Myr into the future and more than 100 Myr into the past. The strongest features in the Fourier transforms of the orbital elements of the Jovian planets can be identified with the frequencies predicted by linear secular theory. Many of the weaker features in the Fourier spectra are identified as linear combinations of the basic frequencies. Serious differences are noted between the present measurements and the predictions of Bretagnon (1974). The amplitude of the 3.796 Myr period libration of Pluto's longitude of perihelion is modulated with a period of 34 Myr. Very long periods, on the order of 137 Myr, are also seen. The orbit of Pluto is stable for the duration of the integration; the maximum Liapunov characteristic exponent is less than 10 to the -6.8 power/yr.

Applegate, J. H.↗
DOE OSTI2020

Improved band gaps and structural properties from Wannier–Fermi–Löwdin self-interaction corrections for periodic systems

The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange–correlation (XC) functionals (such as LDA and PBE) are severely underestimated partly due to the spurious self-interaction error (SIE) inherent to these functionals. In this work, we present a new formulation and implementation of Wannier function-derived Fermi–Löwdin (WFL) orbitals for correcting the SIE in periodic systems. Since our approach utilizes a variational minimization of the self-interaction energy with respect to the Wannier charge centers (WCC), it is computationally more efficient than the HSE hybrid functional and other self-interaction corrections that require a large number of transformation matrix elements. Here, calculations on several (17 in total) prototypical molecular solids, semiconductors, and wide-bandgap materials show that our WFL self-interaction correction approach gives better band gaps and bulk moduli compared to semilocal functionals, largely due to the partial removal of self-interaction errors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1974

Mars physical parameters as determined from Mariner 9 observations of the natural satellites and Doppler tracking

Mariner 9 Doppler tracking data and television photographs of Deimos and Phobos were analyzed to determine the gravity field, mass, and spin-axis direction of Mars and the natural satellite orbits. The solutions agree with previously published results. Radio data consisted of an apoapsis state vector for each of revolutions 5-195 obtained from one-revolution fits of Doppler data. Optical data consisted of TV photographs of Phobos and Deimos taken between revolutions 25 and 221. A first-order analytical theory, extended to include dominant second-order resonance effects on the Mariner 9 orbit, was used to calculate the motion of the spacecraft, Deimos, and Phobos. The feasibility of combining radio and optical data in long-arc solutions for accurate determination of orbits and physical parameters is demonstrated. The analytical theory developed for the evolution of a highly eccentric orbit in shallow resonance is accurate to plus or minus 1 km in the apoapsis state vector of Mariner 9 over a period of 200 revolutions.

Born, G. H.↗
NASA NTRS2007

Optimal Low-Thrust Limited-Power Transfers between Arbitrary Elliptic Coplanar Orbits

In this work, a complete first order analytical solution, which includes the short periodic terms, for the problem of optimal low-thrust limited-power transfers between arbitrary elliptic coplanar orbits in a Newtonian central gravity field is obtained through Hamilton-Jacobi theory and a perturbation method based on Lie series.

daSilvaFernandes, Sandro↗
NASA NTRS1984

The rotation of the Uranian system

The rotation of Uranus is examined for clues as to the origin of the Solar System. Both theories based on the formation of planets through the accretion of small planetesimals, and theories based on the formation of giant gaseous protoplanets through a gravitational instability in the primitive solar nebula allow for qualitative explanations of the large tilt of Uranus's equator to the orbital plane, and the fact that its satellites lie in the equatorial plane. Models of the planetary interior show that the mass ratio of ice-forming materials to rock in Uranus's interior must be more than about three if the rotation period is about 16 h. Such a large ratio seems to exclude those accretional theories that require most of the nebular gas to be heated to relatively high temperatures before being accreted into the planet.

Podolak, M.↗
NASA NTRS1976

An analytical state transition matrix for an orbit perturbed by oblateness

A new analytical state transition matrix is presented. This transition matrix contains the two-body terms and the secular and short periodic terms due to the J2 oblateness perturbation. The matrix is derived from a satellite theory which uses a set of 8 canonical elements with the true anomaly as the independent variable. This theory was chosen because of its accuracy and concise formulation. It presents no problems concerning the accuracy of the mean motion, which is typical for classical satellite theories. Numerical experiments show the J2 transition matrix to be superior to the simple two-body matrix.

Mueller, A. C.↗
DOE OSTI2021

Accurate frozen core approximation for all-electron density-functional theory

We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The accuracy and efficiency of this approach are well controlled by a single parameter, the number of frozen orbitals. Explicit corrections for the frozen core orbitals and the unfrozen valence orbitals are introduced, safeguarding against seemingly minor numerical deviations from the assumed orthonormality conditions of the basis functions. A speedup of over twofold can be achieved for the diagonalization step in all-electron density-functional theory simulations containing heavy elements, without any accuracy degradation in terms of the electron density, total energy, and atomic forces. This is demonstrated in a benchmark study covering 103 materials across the Periodic Table and a large-scale simulation of CsPbBr3 with 2560 atoms. Our study provides a rigorous benchmark of the precision of the frozen core approximation (sub-meV per atom for frozen core orbitals below −200 eV) for a wide range of test cases and for chemical elements ranging from Li to Po. The algorithms discussed here are implemented in the open-source Electronic Structure Infrastructure software package.

Yu, Victor Wen-zhe↗
NASA NTRS1982

Dynamical history of the Oort Cloud

Oort's hypothesis for the origin of long-period comets is reviewed, along with evidence for the existence of the Oort Cloud and recent research in stellar perturbations of cometary orbits. A Monte Carlo model is used to analyze the dynamics of comets in the Oort Cloud, to estimate the present and original populations of the cloud, and to examine implications for various theories of the origin of comets. The problem of interstellar comets is briefly considered. It is concluded that: (1) the weight of evidence favors Oort's hypothesis of a cloud of a trillion comets surrounding the solar system and extending out to about 100,000 AU; (2) the dynamical evolution of the cloud is consistent with observational data on long-period comets; and (3) estimates of the population necessary to produce the observed flux of dynamically new comets lead to physically reasonable values for the current and initial cloud masses.

Weissman, P. R.↗
DOE OSTI2023

Comparison of state-interaction and spinor-representation calculations of spin-orbit coupling within exact two-component coupled-cluster theories

Here a benchmark study of state-interaction and spinor-representation calculations of spin-orbit coupling using the exact two-component Hamiltonians with atomic mean-field integrals (the X2CAMF schemes) at the equation-of-motion coupled-cluster singles and doubles level is reported. We adopt a version of the X2CAMF scheme with spin-orbit integrals correct to first order for the state-interaction calculations and a version correct to infinite order for the spinor-representation calculations. The differences between the state-interaction calculations with minimum active spaces to account for (quasi-)degeneracy and the spinor-representation calculations thus correspond to higher-order spin-orbit contributions. This state-interaction approach with scalar-relativistic effects accurately included in the reference functions and in the spin-orbit integrals is shown to exhibit robust performance for elements across the periodic table. On the other hand, the more rigorous spinor representation shows more rapid convergence with respect to the number of correlated electrons and is the preferred choice for accurate calculations for heavy elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗