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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Real-Time Krylov Theory for Quantum Computing Algorithms

Quantum computers provide new avenues to access ground and excited state properties of systems otherwise difficult to simulate on classical hardware. New approaches using subspaces generated by real-time evolution have shown efficiency in extracting eigenstate information, but the full capabilities of such approaches are still not understood. In recent work, we developed the variational quantum phase estimation (VQPE) method, a compact and efficient real-time algorithm to extract eigenvalues on quantum hardware. Here we build on that work by theoretically and numerically exploring a generalized Krylov scheme where the Krylov subspace is constructed through a parametrized real-time evolution, which applies to the VQPE algorithm as well as others. We establish an error bound that justifies the fast convergence of our spectral approximation. We also derive how the overlap with high energy eigenstates becomes suppressed from real-time subspace diagonalization and we visualize the process that shows the signature phase cancellations at specific eigenenergies. We investigate various algorithm implementations and consider performance when stochasticity is added to the target Hamiltonian in the form of spectral statistics. To demonstrate the practicality of such real-time evolution, we discuss its application to fundamental problems in quantum computation such as electronic structure predictions for strongly correlated systems.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1978

Flight Mechanics/Estimation Theory Symposium

Satellite attitude determination and control, orbit determination, and onboard and ground attitude determination procedures are among the topics discussed. Other topics covered include: effect of atmosphere on Venus orbiter navigation; satellite-to-satellite tracking; and satellite onboard navigation using global positioning system data.

Source record↗
NASA NTRS2001

Studies of Fundamental Particle Dynamics in Microgravity

This work summarizes theoretical and experimental concepts used to design the flight experiment mission for SHIVA - Spaceflight Holography Investigation in a Virtual Apparatus. SHIVA is a NASA project that exploits a unique, holography-based, diagnostics tool to understand the behavior of small particles subjected to transient accelerations. The flight experiments are designed for testing model equations, measuring g, g-jitter, and other microgravity phenomena. Data collection will also include experiments lying outside of the realm of existing theory. The regime under scrutiny is the low Reynolds number, Stokes regime or creeping flow, which covers particles and bubbles moving at very low velocity. The equations describing this important regime have been under development and investigation for over 100 years and yet a complete analytical solution of the general equation had remained elusive yielding only approximations and numerical solutions. In the course of the ongoing NASA NRA, the first analytical solution of the general equation was produced by members of the investigator team using the mathematics of fractional derivatives. This opened the way to an even more insightful and important investigation of the phenomena in microgravity. Recent results include interacting particles, particle-wall interactions, bubbles, and Reynolds numbers larger than unity. The Space Station provides an ideal environment for SHIVA. Limited ground experiments have already confirmed some aspects of the theory. In general the space environment is required for the overall experiment, especially for cases containing very heavy particles, very light particles, bubbles, collections of particles and for characterization of the space environment and its effect on particle experiments. Lightweight particles and bubbles typically rise too fast in a gravitational field and heavy particles sink too fast. In a microgravity environment, heavy and light particles can be studied side-by-side for long periods of time.

Rangel, Roger↗
NASA NTRS2008

Statistical Issues for Uncontrolled Reentry Hazards

A number of statistical tools have been developed over the years for assessing the risk of reentering objects to human populations. These tools make use of the characteristics (e.g., mass, shape, size) of debris that are predicted by aerothermal models to survive reentry. The statistical tools use this information to compute the probability that one or more of the surviving debris might hit a person on the ground and cause one or more casualties. The statistical portion of the analysis relies on a number of assumptions about how the debris footprint and the human population are distributed in latitude and longitude, and how to use that information to arrive at realistic risk numbers. This inevitably involves assumptions that simplify the problem and make it tractable, but it is often difficult to test the accuracy and applicability of these assumptions. This paper looks at a number of these theoretical assumptions, examining the mathematical basis for the hazard calculations, and outlining the conditions under which the simplifying assumptions hold. In addition, this paper will also outline some new tools for assessing ground hazard risk in useful ways. Also, this study is able to make use of a database of known uncontrolled reentry locations measured by the United States Department of Defense. By using data from objects that were in orbit more than 30 days before reentry, sufficient time is allowed for the orbital parameters to be randomized in the way the models are designed to compute. The predicted ground footprint distributions of these objects are based on the theory that their orbits behave basically like simple Kepler orbits. However, there are a number of factors - including the effects of gravitational harmonics, the effects of the Earth's equatorial bulge on the atmosphere, and the rotation of the Earth and atmosphere - that could cause them to diverge from simple Kepler orbit behavior and change the ground footprints. The measured latitude and longitude distributions of these objects provide data that can be directly compared with the predicted distributions, providing a fundamental empirical test of the model assumptions.

Matney, Mark↗
NASA NTRS1995

Analysis of elliptically polarized cavity backed antennas using a combined FEM/MoM/GTD technique

Radiation pattern prediction analysis of elliptically polarized cavity backed aperture antennas in a finite ground plane is carried out using a combined finite element method (FEM)/method of moments (MoM)/geometrical theory of diffraction (GTD) technique. The magnetic current on the cavity-backed aperture in an infinite ground plane is calculated using the combined FEM/MoM analysis. GTD, including the slope diffraction contribution, is used to calculate the diffracted fields due to both soft and hard polarizations at the edges of the finite ground plane. Numerical results for the radiation patterns of a cavity backed circular spiral microstrip patch antenna excited by a coaxial probe in a finite rectangular ground plane are computed and compared with experimental results.

Reddy, C. J.↗
NASA NTRS1986

The acoustic field of a point source in a uniform boundary layer over an impedance plane

The acoustic field of a point source in a boundary layer above an impedance plane is investigated anatytically using Obukhov quasi-potential functions, extending the normal-mode theory of Chunchuzov (1984) to account for the effects of finite ground-plane impedance and source height. The solution is found to be asymptotic to the surface-wave term studies by Wenzel (1974) in the limit of vanishing wind speed, suggesting that normal-mode theory can be used to model the effects of an atmospheric boundary layer on infrasonic sound radiation. Model predictions are derived for noise-generation data obtained by Willshire (1985) at the Medicine Bow wind-turbine facility. Long-range downwind propagation is found to behave as a cylindrical wave, with attention proportional to the wind speed, the boundary-layer displacement thickness, the real part of the ground admittance, and the square of the frequency.

Zorumski, W. E.↗
DOE OSTI2023

Coupled-cluster theory for strong entanglement in nuclei

Atomic nuclei can exhibit shape coexistence and multireference physics that enters in their ground states, and accurately capturing the ensuing correlations and entanglement is challenging. Here, we address this problem by applying single-reference coupled-cluster theory based on spherical and deformed reference states and the tailored coupled-cluster method. The latter combines configuration interactions to capture static correlations with coupled-cluster theory for dynamic correlations. We compute the atomic nuclei 12 C, 28 Si, and 56 Ni and find that the tailored coupled-cluster method and the single-reference approach based on a deformed Hartree-Fock state yield the most accurate results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Ab initio self-consistent many-body theory of polarons at all couplings

We present a theoretical framework to describe polarons from first principles within a many-body Green’s function formalism. Starting from a general electron-phonon Hamiltonian, we derive a self-consistent Dyson equation in which the phonon-mediated self-energy is composed by two distinct terms. One term is the Fan-Migdal self-energy and describes dynamic electron-phonon processes, the other term is a contribution to the self-energy originating from the static displacements of the atomic nuclei in the polaronic ground state. The lowest-order approximation to the present theory yields the standard many-body perturbation theory approach to electron-phonon interactions in the limit of large polarons, and the ab initio polaron equations introduced in the limit of small polarons. Here, a practical recipe to implement the present unifying formalism in first-principles calculations is outlined. We apply our method to the Fröhlich model, and obtain remarkably accurate polaron energies at all couplings, in line with Feynman’s polaron theory and diagrammatic Monte Carlo calculations. We also recover the well-known results of Fröhlich and Pekar at weak and strong coupling, respectively. The present approach enables predictive many-body calculations of polarons in real materials at all couplings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1975

Development of a stratospheric and mesospheric microwave temperature sounder experiment

A passive microwave spectrometer system for measuring global atmospheric temperature profiles from 0-75 km altitude was developed and analyzed. The system utilizes 12 channels near the 5 mm wavelength oxygen absorption band and is designed to provide global coverage by scanning perpendicular to the orbital track of a polar orbiting satellite. A significant improvement in the accuracy of theoretical atmospheric microwave transmittance functions was achieved through the development of a first-order approximation to overlapping line theory for the oxygen molecule. This approximation is particularly important in the troposphere and lower stratosphere where pressure-broadening blends nearby lines. Ground-based and aircraft observations of several resonances of stratospheric oxygen generally support the theory. The 23, 25, 29, and 31 atmospheric oxygen lines were measured and the frequencies of several such oxygen lines were measured with improved precision. The polarization and Zeeman splitting of the atmospheric 27 line was also observed.

Staelin, D. H.↗
NASA NTRS1994

Sonic boom propagation through turbulence: A ray theory approach

A ray theory approach is used to examine the propagation of sonic booms through a turbulent ground layer, and to make predictions about the received waveform. The rays are not propagated one at a time, as is typical in ray theory; instead, sufficient rays to represent a continuous wave front are propagated together. New rays are interpolated as needed to maintain the continuity of the wave front. In order to predict the received boom signature, the wave front is searched for eigenrays after it has propagated to the receiver. The Comte-Bellot turbulence model is used to generate an instantaneous 'snapshot' of the turbulent field. The transient acoustic wave is assumed to be sufficiently short in duration such that the time-dependacde of the turbulent field may be neglected.

Robinson, Leick D.↗
DOE OSTI2025

Spin qubit properties of the boron-vacancy/carbon defect in the two-dimensional hexagonal boron nitride

Spin qubit defects in two-dimensional materials have a number of advantages over those in three-dimensional hosts including simpler technologies for defect creation and control, as well as qubit accessibility. In this work, we select the V B C B defect in the hexagonal boron nitride (hBN) as a possible optically controllable spin qubit and explain its triplet ground state and neutrality. In this defect a boron vacancy is combined with a carbon dopant substituting the closest boron atom to the vacancy. Our density-functional-theory calculations confirmed that the system has dynamically stable spin triplet and singlet ground states. As revealed from our linear response GW calculations, the spin-sensitive electronic states are localized around the three undercoordinated N atoms and make local peaks in the density of electronic states within the bandgap. Using the triplet and singlet ground state energies, as well as the energies of the optically excited states, obtained from solution to the Bethe–Salpeter equation, we construct the spin-polarization cycle, which is found to be favorable for the spin qubit initialization. The calculated zero-field splitting parameters ensure that the splitting energy between the spin projections in the triplet ground state is comparable to that of the known spin qubits. We thus propose the V B C B defect in hBN as a promising spin qubit.

2D BN↗
DOE OSTI2020

Room‐Temperature Phosphorescent Platinum(II) Alkynyls with Microsecond Lifetimes Bearing a Strong‐Field Pincer Ligand

Abstract The use of organometallic triplet emitters in organic light emitting diodes (OLEDs) is motivated by the premise of efficient intersystem crossing leading to unit internal quantum efficiencies. However, since most devices are based on solid‐state components, an inherent limitation to square‐planar platinum(II) phosphors is their tendency toward aggregation‐based quenching. Here, a new class of emissive, four‐coordinate Pt II species based on the bisimidazolyl carbazolide (BIMCA) ligand is introduced, which displays highly efficient, long‐lived solid‐state phosphorescence at room temperature. A set of four BIMCAPt phenyl acetylides were synthesized that emit in the green ( λ max =507–540 nm) with >60 % quantum yield and millisecond lifetimes. The structures of the resulting species reveal a non‐planar structure imposed by steric clashes between BIMCA and the iodo or alkynyl co‐ligand. Ground‐state and photophysical characterization are presented. Density functional theory calculations indicate that the BIMCA ligand dominates the frontier orbitals along with the first Franck–Condon singlet and triplet excited states.

Liska, Tadeas↗
DOE OSTI2024

Scalable semidefinite programming approach to variational embedding for quantum many-body problems

In quantum embedding theories, a quantum many-body system is divided into localized clusters of sites which are treated with an accurate ‘high-level’ theory and glued together self-consistently by a less accurate ‘low-level’ theory at the global scale. The recently introduced variational embedding approach for quantum many-body problems combines the insights of semidefinite relaxation and quantum embedding theory to provide a lower bound on the ground-state energy that improves as the cluster size is increased. The variational embedding method is formulated as a semidefinite program (SDP), which can suffer from poor computational scaling when treated with black-box solvers. Here, we exploit the interpretation of this SDP as an embedding method to develop an algorithm which alternates parallelizable local updates of the high-level quantities with updates that enforce the low-level global constraints. Moreover, we show how translation invariance in lattice systems can be exploited to reduce the complexity of projecting a key matrix to the positive semidefinite cone.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Status and Challenges of Density Functional Theory

Here, we discuss some of the challenges facing density functional theory (DFT) and recent progress in DFT for both ground and excited electronic states. We discuss key aspects of the results we have been able to obtain with the strategy of designing density functionals to have various ingredients and functional forms that are then optimized to accurately predict various types of properties and systems with as much universality as possible. Finally, we make specific recommendations of approximate density functionals that are well suited for particular kinds of applications.

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

Soft-Chemical Synthesis, Structure Evolution, and Insulator-to-Metal Transition in Pyrochlore-like λ-RhO 2

λ-RhO 2 , a prototype 4d transition metal oxide, has been prepared by the oxidative delithiation of spinel LiRh 2 O 4 using ceric ammonium nitrate. Average-structure studies of this RhO 2 polytype, including synchrotron powder X-ray diffraction and electron diffraction, indicate the room-temperature structure to be tetragonal, in space group I4 1 /amd, with a first-order structural transition to cubic $Fd\bar{3}m$ at T = 345 K on warming. Synchrotron X-ray pair distribution function analysis and 7 Li solid-state nuclear magnetic resonance measurements suggest that the room-temperature structure displays local Rh-Rh bonding. The formation of these local dimers appears to be associated with a metal-to-insulator transition with a nonmagnetic ground state, as also supported by density functional theory-based electronic structure calculations. In conclusion, this contribution demonstrates the power of soft chemistry to kinetically stabilize a simple binary oxide compound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Interplay of ferromagnetic and antiferromagnetic interactions in epitaxial Co 3 ZnN

Antiperovskite nitrides with the general formula M 3 AN have attracted significant attention due to their tunable electronic and magnetic properties. Among them are many cobalt-based compounds predicted to exhibit high thermodynamic stability and intriguing magnetic behavior. Here, we report the synthesis and magnetic characterization of epitaxial Co3ZnN thin films grown by radio frequency sputtering on SrTiO 3 (STO) and MgO substrates. X-ray diffraction confirms phase-pure (00l)-oriented films with cube-on-cube epitaxy on STO, with a c-lattice parameter of 3.752 Å. Magnetic measurements reveal clear hysteresis at 2 K with a coercive field of ∼0.11 T and a small net moment of 0.108 μ B /f.u., suggesting either a canted antiferromagnetic (AFM) or ferrimagnetic (FiM) configuration. Temperature-dependent magnetization measurements show a transition near 25 K, with strong AFM interactions with Curie–Weiss temperature (Θ) = −80.13 K. Complementary density functional theory and Monte Carlo simulations indicate a ferromagnetic (FM) ground state, with the FM–AFM energy difference decreasing systematically with increasing supercell size, consistent with competition between FM and AFM/FiM interactions. These results highlight Co3ZnN as a magnetically complex antiperovskite nitride with competing exchange interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Atomistic Mechanism Underlying the Si ( 111 ) - ( 7 × 7 ) Surface Reconstruction Revealed by Artificial Neural-Network Potential

The 7×7 reconstruction of the Si(111) surface represents arguably the most fascinating surface reconstruction so far observed in nature. Yet, the atomistic mechanism underpinning its formation remains unclear after it was discovered sixty years ago. Experimentally, it is observed post priori so that analysis of its formation mechanism can only be carried out in analogy with archaeology. Theoretically, density-functional theory (DFT) correctly predicts the Si(111)-(7×7) ground state but is impractical to simulate its formation process; while empirical potentials failed to produce it as the ground state. Developing an artificial neural-network potential of DFT quality, we carried out accurate large-scale simulations to unravel the formation of the Si(111)-(7×7) surface. We reveal a possible step-mediated atom-pop rate-limiting process that triggers massive nonconserved atomic rearrangements, most remarkably, a critical process of collective vacancy diffusion that mediates a sequence of selective dimer, corner-hole, stacking-fault, and dimer-line pattern formation, to fulfill the 7×7 reconstruction. Our findings may not only solve the long-standing mystery of this famous surface reconstruction but they also illustrate the power of machine learning in studying complex structures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Exploring 2 + 2 answers to 3 + 1 questions

We explore potential uses of physics formulated in Kleinian (i.e. 2 + 2) signature spacetimes as a tool for understanding properties of physics in Lorentzian (i.e. 3 + 1) signature. Much as Euclidean (i.e. 4 + 0) signature quantities can be used to formally construct the ground state wavefunction of a Lorentzian signature quantum field theory, a similar analytic continuation to Kleinian signature constructs a state of low particle flux in the direction of analytic continuation. There is also a natural supersymmetry algebra available in 2 + 2 signature, which serves to constrain the structure of correlation functions. Spontaneous breaking of Lorentz symmetry can produce various [Formula: see text] supersymmetry algebras that in 3 + 1 signature correspond to nonsupersymmetric systems. We speculate on the possible role of these structures in addressing the cosmological constant problem.

Physics↗