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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

A system study for the application of microcomputers to research flight test techniques

The onboard simulator is a three degree of freedom aircraft behavior simulator which provides parameters used by the interception procedure. These parameters can be used for verifying closed loop performance before flight. The air to air intercept mode is a software package integrated in the simulation process that generates a target motion and performs a tracking procedure that predicts the most likely next target position, for a defined time step. This procedure also updates relative position parameters and gives adequate fire commands. A microcomputer based on an aircraft spin warning system periodically samples the assymetric thrust and yaw rate of an airplane and then issues voice synthesized warnings and /or suggests to the ilot how to respond to the situation.

Smyth, R. K.↗
DOE OSTI2025

Noncollinear ground states of solids with a source-free exchange correlation functional

In this paper, we expand upon the source-free (SF) exchange correlation (XC) functional developed by Sangeeta Sharma and coworkers to plane-wave density functional theory (DFT) based on the projector augmented wave (PAW) method. This constraint is implemented by the current authors within the VASP source code, using a fast Poisson solver that capitalizes on the parallel three-dimensional fast Fourier transforms (FFTs) implemented in VASP. Using this modified XC functional, we explore the improved convergence behavior that results from applying this constraint to the GGA-PBE+U+J functional. In the process, we compare the noncollinear magnetic ground state computed by each functional and their SF counterpart for a select number of magnetic materials in order to provide a metric for comparing with experimentally determined magnetic orderings. We observe significantly improved agreement with experimentally measured magnetic ground-state structures after applying the source-free constraint. Furthermore, we explore the importance of considering probability current densities in spin-polarized systems, even under no applied field. We analyze the XC torque as well, in order to provide theoretical and computational analyses of the net XC magnetic torque induced by the source-free constraint. Along these lines, we highlight the importance of properly considering the real-space integral of the source-free local magnetic XC field. Our analyses on probability currents, net torque, and constant terms draw additional links to the rich body of previous research on spin-current density functional theory (SCDFT), and pave the way for future extensions and corrections to the SF corrected XC functional.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2012

Characterization of New Hard X-ray Cataclysmic Variables

Aims. We aim at characterizing a sample of nine new hard X-ray selected Cataclysmic Variable (CVs), to unambiguously identify them as magnetic systems of the Intermediate Polar (IP) type. Methods. We performed detailed timing and spectral analysis by using X-ray, and simultaneous UV and optical data collected by XMM−Newton, complemented with hard X-ray data provided by INTEGRAL and Swift. The pulse arrival time were used to estimate the orbital periods. The broad band X-ray spectra were fitted using composite models consisting of different absorbing columns and emission components. Results. Strong X-ray pulses at the White Dwarf (WD) spin period are detected and found to decrease with energy. Most sources are spin-dominated systems in the X-rays, though four are beat dominated at optical wavelengths. We estimated the orbital period in all system (except for IGR J16500-3307), providing the first estimate for IGRJ08390-4833, IGRJ18308-1232, and IGR J18173-2509. All X-ray spectra are multi-temperature. V2069 Cyg and RX J0636+3535 poses a soft X-ray optically thick component at kT approx. 80 eV. An intense K (sub alpha) Fe line at 6.4 keV is detected in all sources. An absorption edge at 0.76 keV from OVII is detected in IGR J08390-4833. The WD masses and lower limits to the accretion rates are also estimated. Conclusions. We found all sources to be IPs. IGR J08390-4833, V2069 Cyg, and IGR J16500-3307 are pure disc accretors, while IGR J18308-1232, IGR J1509-6649, IGR J17195-4100, and RX J0636+3535 display a disc-overflow accretion mode. All sources show a temperature gradient in the post-shock regions and a highly absorbed emission from material located in the pre-shock flow which is also responsible for the X-ray pulsations. Reflection at the WD surface is likely the origin of the fluorescent iron line. There is an increasing evidence for the presence of a warm absorber in IPs, a feature that needs future exploration. The addition of two systems to the subgroup of soft X-ray IPs confirms a relatively large (∼ 30%) incidence.

hard X-ray↗
DOE OSTI2023

Quantum Simulations of Fermionic Hamiltonians with Efficient Encoding and Ansatz Schemes

Here, we propose a computational protocol for quantum simulations of fermionic Hamiltonians on a quantum computer, enabling calculations on spin defect systems which were previously not feasible using conventional encodings and a unitary coupled-cluster ansatz of variational quantum eigensolvers. We combine a qubit-efficient encoding scheme mapping Slater determinants onto qubits with a modified qubitcoupled cluster ansatz and noise-mitigation techniques. Our strategy leads to a substantial improvement in the scaling of circuit gate counts and in the number of required qubits, and to a decrease in the number of required variational parameters, thus increasing the resilience to noise. We present results for spin defects of interest for quantum technologies, going beyond minimum models for the negatively charged nitrogen vacancy center in diamonds and the double vacancy in 4H silicon carbide (4H-SiC) and tackling a defect as complex as negatively charged silicon vacancy in 4H-SiC for the first time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Effect of iron vacancies on magnetic order and spin dynamics of the spin ladder BaFe 2-δ S 1.5 Se 1.5</sub

Quasi-one-dimensional iron chalcogenides possess various magnetic states depending on the lattice distortion, electronic correlations, and presence of defects. Here we present neutron diffraction and inelastic neutron scattering experiments on the spin ladder compound BaFe 2-δ S 1.5 Se 1.5 with ~6% iron vacancies. The data reveal that long-range magnetic order is absent, while the characteristic magnetic excitations that correspond to both the stripe- and block-type antiferromagnetic correlations are observed. First-principles calculations support the existence of both stripe- and block-type antiferromagnetic short-range orders in the experimental sample. The disappearance of long-range magnetic order may be due to the competition between these two magnetic orders, which is greatly enhanced for a certain concentration of iron vacancies, which we calculate to be about 6%, consistent with the measured iron vacancy concentration. Our results highlight how iron vacancies in the iron-based spin ladder system strongly influence the magnetic ground state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

ELSI — An open infrastructure for electronic structure solvers

Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Different discretization schemes (basis sets) and different system geometries (finite non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based algorithms, and other reduced scaling methods in between. In this paper, we present recent improvements and developments inside ELSI, mainly covering (1) new solvers connected to the interface, (2) matrix layout and communication adapted for parallel calculations of periodic and/or spin-polarized systems, (3) routines for density matrix extrapolation in geometry optimization and molecular dynamics calculations, and (4) general utilities such as parallel matrix I/O and JSON output. The ELSI interface has been integrated into four electronic structure code projects (DFTB+, DGDFT, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn–Sham density-functional theory and density-functional tight-binding theory, we identify factors that strongly affect the efficiency of the solvers, and propose a decision layer that assists with the solver selection process. As a result, we describe a reverse communication interface encoding matrix-free iterative solver strategies that are amenable, e.g., for use with planewave basis sets.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

On-demand magnon resonance isolation in cavity magnonics

Cavity magnonics is a promising field focusing on the interaction between spin waves (magnons) and other types of signal. In cavity magnonics, isolation of magnons from the cavity to allow signal storage and processing fully in the magnonic domain is highly desired, but its realization is often hindered by the lack of necessary tunability of the interaction. This work shows that by using the collective mode of two yttrium iron garnet spheres and applying Floquet engineering, magnonic signals can be switched on demand to a magnon dark mode that is protected from the environment, enabling a variety of manipulation over the magnon dynamics. Furthermore, our demonstration can be scaled up to systems with an array of magnonic resonators, paving the way for large-scale programmable hybrid magnonic circuits.

42 ENGINEERING↗
DOE OSTI2022

Antisite defect qubits in monolayer transition metal dichalcogenides

Abstract Being atomically thin and amenable to external controls, two-dimensional (2D) materials offer a new paradigm for the realization of patterned qubit fabrication and operation at room temperature for quantum information sciences applications. Here we show that the antisite defect in 2D transition metal dichalcogenides (TMDs) can provide a controllable solid-state spin qubit system. Using high-throughput atomistic simulations, we identify several neutral antisite defects in TMDs that lie deep in the bulk band gap and host a paramagnetic triplet ground state. Our in-depth analysis reveals the presence of optical transitions and triplet-singlet intersystem crossing processes for fingerprinting these defect qubits. As an illustrative example, we discuss the initialization and readout principles of an antisite qubit in WS 2 , which is expected to be stable against interlayer interactions in a multilayer structure for qubit isolation and protection in future qubit-based devices. Our study opens a new pathway for creating scalable, room-temperature spin qubits in 2D TMDs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2018

Learning Model Structural Uncertainty with Gaussian Processes

The advent of commercially available quantum computers has marked the beginning of quantum computing as a reality. Both quantum gate and annealing computers have been released by major computer hardware companies. In this work, the D-Wave 2XTM quantum annealing computer housed at the NASA Advanced Systems computational facility is investigated to accelerate Machine Learning (ML) for image registration. NASA collects large amounts of images over the globe remotely using space-based monitoring. Images of a fixed areas of the land surface are taken over time. Due to the orbit of the sensors, the viewing angles deviate slightly, and it is necessary to align or register the images precisely to create image time series over the land surface. Unaligned images can lead to substantial analysis errors. These time-series are then used in modeling Earth Systems models such as hydrological, weather, and carbon monitoring models. In this work, we consider the Moderate Resolution Image Spectrometer (MODIS) data collected by the NASA's terra satellite. Artificial Neural Networks (ANNs) is a natural fit for ML modelling of images. Several successes have been reported using machine learning related to image processing. We investigate the use of ML to register MODIS images. ANNs are investigated in combination with a Restricted Boltzmann Machines (RBM) as an auto-encoder. We will present results showing the accuracy and efficiency of this approach.The D-Wave 2XTM quantum annealer samples the ground-state wave-function of a spin-Ising systems with quadratic interactions between qubits and a Chimera connectivity. The system sits in a ~15 mK thermal bath. One can think of the system as being placed in the ground state initially and subject to thermal excitations governed by Boltzmann statistics. If this is assumed true, one can use the statistics from the D-Wave 2XTM to train RBMs. Generating statistics for training Boltzmann machines is an NP-hard problem and constitutes the largest compute cost. We investigate the use of the D-Wave 2XTM to accelerate the training of the RBMs in our ANNs and report on the results.

Kouatchou, Jules↗
NASA NTRSDate not supplied

Passive Stabilization of Rotating Spacecraft Using Dynamic Fluid-Pressure Equilibrium

Rotating spacecraft can provide artificial gravity for long-term space missions, but the design of a Guidance and Control scheme for these vehicles is nuanced. For a three-segment vehicle with the propulsion element located at the center of mass, the vehicle must stabilize itself about this point even in the event of various off-nominal circumstances. Thus, a robust and passive spin stabilization system is needed. In this paper, the dynamics of this system are explored and constraints are placed on the performance and controllability. A controller is thus developed based on assumptions regarding the fluid transfer between elements, and the result is simulated. Generalized methodology is then extracted and extended applications are explored, such as a conceptual fluid ring and active mass displacement for attitude control.

Rotating↗
DOE OSTI2025

Ground state energy and magnetization curve of a frustrated magnetic system from real-time evolution on a digital quantum processor

Models of interacting many-body quantum systems that may realize new exotic phases of matter, notably quantum spin liquids, are challenging to study using even state-of-the-art classical methods such as tensor network simulations. Quantum computing provides a promising route for overcoming these difficulties to find ground states, dynamics, and more. In this paper, we argue that recently developed hybrid quantum-classical algorithms based on real-time evolution are promising methods for solving a particularly important model in the search for spin liquids, the antiferromagnetic Heisenberg model on the two-dimensional kagome lattice. We show how to construct efficient quantum circuits to implement time evolution for the model and to evaluate key observables on the quantum computer, and we argue that the method has favorable scaling with increasing system size. We then restrict to a 12-spin star plaquette from the kagome lattice and a related 8-spin system, and we give an empirical demonstration on these small systems that the hybrid algorithms can efficiently find the ground state energy and the magnetization curve. For these demonstrations, we use four levels of approximation: exact state vectors, exact state vectors with statistical noise from sampling, noisy classical emulators, and (for the 8-spin system only) real quantum hardware, specifically the Quantinuum H1-1 processor; for the noisy simulations and hardware demonstration, we also employ error mitigation strategies based on the symmetries of the Hamiltonian. Our results strongly suggest that these hybrid algorithms present a promising direction for studying quantum spin liquids and more generally for resolving important unsolved problems in condensed matter theory and beyond.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Collapse of the effective response time near the spin glass transition temperature

Kenning et al. discovered the collapse of the effective response time, 𝑡$^{eff}_{𝐻}$⁡(𝑡 w ;𝑇), independent of aging time, 𝑡 w , as one approached the spin glass transition temperature 𝑇 g from below. Nordblad and Lundgren observed the same effect by reducing the temperature from 𝑇 g ⁡(𝐻). We analyze the behavior of ln⁡ 𝑡$^{eff}_{𝐻}$⁡(𝑡 w ;𝑇) in the temperature range near and below 𝑇 g using a scaling law that takes into account both the magnetic field 𝐻 and the time-dependent spin-glass coherence length 𝜉⁡(𝑡,𝑡 w ;𝑇). As a result, an overdetermined predictive fit to the experimental data accounts for a quasioscillatory structure of ln ⁡𝑡$^{eff}_{𝐻}$⁡ (𝑡 w ;𝑇) as a function of magnetic field 𝐻 2 for reduced temperatures as large as 𝑇/𝑇 g = 0.98.

Frustrated magnetism↗
DOE OSTI2020

Scaling Law Describes the Spin-Glass Response in Theory, Experiments, and Simulations

The correlation length ξ, a key quantity in glassy dynamics, can now be precisely measured for spin glasses both in experiments and in simulations. However, known analysis methods lead to discrepancies either for large external fields or close to the glass temperature. We solve this problem by introducing a scaling law that takes into account both the magnetic field and the time-dependent spin-glass correlation length. Here, the scaling law is successfully tested against experimental measurements in a CuMn single crystal and against large-scale simulations on the Janus II dedicated computer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Dynamic Symmetry Breaking in Chiral Magnetic Systems

The Dzyaloshinskii–Moriya interaction (DMI) in magnetic systems stabilizes spin textures with preferred chirality, applicable to next-generation memory and computing architectures. In perpendicularly magnetized heavy-metal/ferromagnet films, the interfacial DMI originating from structural inversion asymmetry and strong spin-orbit coupling favors chiral Néel-type domain walls (DWs) whose energetics and mobility remain at issue. Thus, a new effect is characterized in which domains expand unidirectionally in response to a combination of out-of-plane and in-plane magnetic fields, with the growth direction controlled by the in-plane field strength. These growth directionalities and symmetries with applied fields cannot be understood from static treatments alone. The authors theoretically demonstrate that perpendicular field torques stabilize steady-state magnetization profiles highly asymmetric in elastic energy, resulting in a dynamic symmetry breaking consistent with the experimental findings. This phenomenon sheds light on the mechanisms governing the dynamics of Néel-type DWs and expands the utility of field-driven DW motion to probe and control chiral DWs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spin–Orbit Matrix Elements for a Combined Spin-Flip and IP/EA approach

We introduce a practical approach for computing the Breit–Pauli spin–orbit matrix elements of multiconfigurational systems with both spin and spatial degeneracies based on our recently developed RAS-nSF-IP/EA method (Houck, S. E.; et al. J. Chem. Theory Comput. 2019, 15, 2278). The spin–orbit matrix elements over all the multiplet components are computed using a single one-particle reduced density matrix as a result of the Wigner–Eckart theorem. A mean field spin–orbit approximation was used to account for the two-electron contributions. Basis set dependence as well as the effect of including additional excitations is presented. The effect of correlating the core and semicore orbitals is also examined. Surprisingly accurate results are obtained for spin–orbit coupling constants, despite the fact that the efficient wave function approximations we research neglect the bulk of dynamical correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Computational Protocol to Evaluate Electron–Phonon Interactions Within Density Matrix Perturbation Theory

We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron–phonon self-energies for molecules and solids. Our approach enables the evaluation of electron–phonon interaction using hybrid functionals, for spin-polarized systems, and the computational overhead to include dynamical and non-adiabatic terms in the evaluation of electron–phonon self-energies is negligible. We discuss results for molecules, as well as pristine and defective solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗