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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
DOE OSTI2021

Quantum simulation of molecules without fermionic encoding of the wave function

Abstract Molecular simulations generally require fermionic encoding in which fermion statistics are encoded into the qubit representation of the wave function. Recent calculations suggest that fermionic encoding of the wave function can be bypassed, leading to more efficient quantum computations. Here we show that the two-electron reduced density matrix (2-RDM) can be expressed as a unique functional of the unencoded N -qubit-particle wave function without approximation, and hence, the energy can be expressed as a functional of the 2-RDM without fermionic encoding of the wave function. In contrast to current hardware-efficient methods, the derived functional has a unique, one-to-one (and onto) mapping between the qubit-particle wave functions and 2-RDMs, which avoids the over-parametrization that can lead to optimization difficulties such as barren plateaus. An application to computing the ground-state energy and 2-RDM of H 4 is presented.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Exact Landau Level Description of Geometry and Interaction in a Flatband

Flatbands appear in many condensed matter systems, including the two-dimensional electron gas in a high magnetic field, correlated materials, and moiré heterostructures. They are characterized by intrinsic geometric properties such as the Berry curvature and Fubini-Study metric. The influence of the band geometry on electron-electron interaction is difficult to understand analytically because the geometry is in general nonuniform in momentum space. In this work, we study the topological flatband of Chern number C = 1 with a momentum-dependent but positive definite Berry curvature that fluctuates in sync with Fubini-Study metric. We derive an exact correspondence between such ideal flatbands and Landau levels and show that the band geometry fluctuation gives rise to a new type of interaction in the corresponding Landau levels that depends on the center of mass of two particles. We characterize such interactions by generalizing the usual Haldane pseudopotentials. This mapping gives exact zero-energy ground states for short-ranged repulsive generalized pseudopotentials in flatbands, in analogy to fractional quantum Hall systems. Driving the center-of-mass interactions beyond the repulsive regime leads to a dramatic reconstruction of the ground states towards gapless phases. The generalized pseudopotential could be a useful basis for future numerical studies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Quantum Monte Carlo Calculations of Chemical Binding and Reactions

The auxiliary field quantum Monte Carlo method developed by the PIs has been shown to provide the most accurate description of strongly correlated electronic systems, from molecules to solids. Unlike other explicitly many‐body approaches, the quantum Monte Carlo method scales as a low order polynomial of systems size, similar to mean‐field methods such as density functional theory. However, the auxiliary field quantum Monte Carlo algorithm is significantly more expensive than traditional density functional calculations. This creates a bottleneck for applications to extended systems, such as large molecules and solids. One principal objective of this proposal was to develop new auxiliary field quantum Monte Carlo computational strategies to achieve improved scaling with system size, using downfolding and localization schemes, without sacrificing the predictive power of the calculations. A second goal is to extend the reach of auxiliary field quantum Monte Carlo to calculate excited states. This final report summarizes what has been achieved during the course the project toward these goals.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1972

N2 positive and N2/+/ band systems and the energy spectra of auroral electrons.

Use of the relative emission rates of the auroral N2 positive and N2(+) band systems to limit the permissible range of differential electron fluxes in auroras, due to remarkable differences in electron excitation functions for the two kinds of systems. Use of recently measured electron cross sections and many observational data from ground based and rocket studies shows that the results are consistent with spectra equivalent to a power law E to the minus 1.4 power for primaries and secondaries combined. The unified primary spectra of Rees (1969) and secondary spectra of Rees et al. (1969) fail seriously to predict the optical ratios. It is shown that Rees' primary spectrum is deficient in slow primaries, owing to the use of defective Monte Carlo results of Maeda (1965). Doubt is thereby cast on the validity of experimental results for the differential spectrum below 50 eV reported by Feldman et al. (1971) because of the rapid decrease in flux with energy shown by those measurements.

Shemansky, D. E.↗
NASA NTRS1997

The NASA High Intensity Radiated Fields Laboratory

High Intensity Radiated Fields (HIRF) are the result of a multitude of intentional and nonintentional electromagnetic sources that currently exists in the world. Many of today's digital systems are susceptible to electronic upset if subjected to certain electromagnetic environments (EME). Modern aerospace designers and manufacturers increasingly rely on sophisticated digital electronic systems to provide critical flight control in both military, commercial, and general aviation aircraft. In an effort to understand and emulate the undesired environment that high energy RF provides modern electronics, the Electromagnetics Research Branch (ERB) of the Flight Electronics and Technology Division (FETD) conducts research on RF and microwave measurement methods related to the understanding of HIRF. In the High Intensity Radiated Fields Laboratory, the effects of high energy radiating electromagnetic fields on avionics and electronic systems are tested and studied.

Williams, Reuben A.↗
NASA NTRS2014

Humidity Testing of PME and BME Ceramic Capacitors with Cracks

Cracks in ceramic capacitors are one of the major causes of failures during operation of electronic systems. Humidity testing has been successfully used for many years to verify the absence of cracks and assure quality of military grade capacitors. Traditionally, only precious metal electrode (PME) capacitors were used in high reliability applications and the existing requirements for humidity testing were developed for this type of parts. With the advance of base metal electrode (BME) capacitors, there is a need for assessment of the applicability of the existing techniques for the new technology capacitors. In this work, variety of different PME and BME capacitors with introduced cracks were tested in humid environments at different voltages and temperatures. Analysis of the test results indicates differences in the behavior and failure mechanisms for BME and PME capacitors and the need for different testing conditions.

reliability↗
NASA NTRS1971

Space shuttle main engine definition (phase B). Volume 2: Avionics

The advent of the space shuttle engine with its requirements for high specific impulse, long life, and low cost have dictated a combustion cycle and a closed loop control system to allow the engine components to run close to operating limits. These performance requirements, combined with the necessity for low operational costs, have placed new demands on rocket engine control, system checkout, and diagnosis technology. Based on considerations of precision environment, and compatibility with vehicle interface commands, an electronic control, makes available many functions that logically provide the information required for engine system checkout and diagnosis.

Source record↗
DOE OSTI2025

Accurate noncovalent interactions in atomistic systems via quantum Drude oscillators

Accurately modeling polarization and van der Waals (vdW) interactions in atomistic systems typically requires high-level quantum-mechanical methods that are computationally expensive, hence limited in applicability. To address this challenge, efficient yet physically grounded models are needed—ones that not only enable accurate predictions but also provide insight into how noncovalent interactions scale in complex molecular and material systems. This review highlights the quantum Drude oscillator (QDO) model, a physically motivated and computationally efficient framework that captures the essential features of electronic response, including polarization and dispersion forces, across a wide range of chemical and material systems. We discuss how the QDO model quantitatively reproduces the polarization response of many-electron atoms and how key components of noncovalent interactions—exchange-repulsion, polarization, and dispersion—emerge naturally in QDO dimers. Furthermore, the model provides predictive scaling laws that elucidate trends in polarizability and dispersion across the periodic table and in molecular assemblies. By uniting interpretability, accuracy, and efficiency, the QDO model offers a versatile approach for modeling noncovalent interactions in systems ranging from isolated molecules to complex condensed phases and nanostructured materials.

Khabibrakhmanov, Almaz [Univ. of Luxembourg, Luxem↗
NASA NTRS2001

Electronic Components and Systems for Cryogenic Space Applications

Electronic components and systems capable of operation at cryogenic temperatures are anticipated in many future NASA space missions such as deep space probes and planetary surface exploration. For example, an unheated interplanetary probe launched to explore the rings of Saturn would reach an average temperature near Saturn of about - 183 C. In addition to surviving the deep space harsh environment, electronics capable of low temperature operation would contribute to improving circuit performance, increasing system efficiency, and reducing payload development and launch costs. Terrestrial applications where components and systems must operate in low temperature environments include cryogenic instrumentation, superconducting magnetic energy storage, magnetic levitation transportation system, and arctic exploration. An on-going research and development program at the NASA Glenn Research Center focuses on the development of reliable electronic devices and efficient power systems capable of surviving in low temperature environments. An overview of the program will be presented in this paper. A description of the low temperature test facilities along with selected data obtained from in-house component testing will also be discussed. Ongoing research activities that are being performed in collaboration with various organizations will also be presented.

Patterson, R. L.↗
DOE OSTI2025

The overlapping fragment approach for non-orthogonal configuration interaction with fragments

The non-orthogonal configuration interaction with fragments (NOCI-F) approach is extended opening the possibility to study intramolecular processes and materials with covalent or ionic lattices. So far, NOCI-F has been applied to study intermolecular energy and electron transfer employing ensembles of fragments that do not have atoms or bonds in common. The here presented approach divides the target system into two overlapping fragments that share one or more atoms and/or one or more bonds. After the construction of a collection of (multiconfigurational) fragment wave functions in a state specific optimization procedure, the fragment wave functions are combined to form many-electron basis functions for the non-orthogonal configuration interaction of the whole system. The orbitals in the overlapping fragment are defined by a corresponding orbital transformation of the fragment orbitals through a singular value decomposition. The overlapping fragments approach is first illustrated for a model system and then used to highlight some possible applications of NOCI with overlapping fragments. In conclusion, the results of excited state diffusion in transition metal oxide, intramolecular singlet fission and magnetic interactions in organic biradicals and ionic compounds are discussed.

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

Signal amplification in a solid-state sensor through asymmetric many-body echo

Electronic spins of nitrogen–vacancy centres in diamond constitute a promising system for micro- and nanoscale magnetic sensing, because of their operation under ambient conditions, ease of placement in close proximity to sensing targets and biological compatibility. At high densities, the electronic spins interact through dipolar coupling, which typically limits but can also potentially enhance sensing performance. Here we report the experimental demonstration of many-body signal amplification in a solid-state, room-temperature quantum sensor. Our approach uses time-reversed two-axis-twisting interactions, engineered through dynamical control of the quantization axis and Floquet engineering in a two-dimensional ensemble of nitrogen–vacancy centres. We observe that optimal amplification occurs when the backward evolution time equals twice the forward evolution time, in sharp contrast to the conventional Loschmidt echo. These observations can be understood as resulting from an underlying time-reversed mirror symmetry of the microscopic dynamics, providing key insights into signal amplification and opportunities for practical entanglement-enhanced quantum sensing.

quantum information↗
DOE OSTI2026

On the Trotter Error in Many-body Quantum Dynamics with Coulomb Potentials

Efficient simulation of many-body quantum systems is central to advances in physics, chemistry, and quantum computing, with a key question being whether the simulation cost scales polynomially with the system size. Here, in this work, we analyze many-body quantum systems with Coulomb interactions, which are fundamental to electronic and molecular systems. We prove that Trotterization for such unbounded Hamiltonians achieves a 1/4-order convergence rate, with explicit polynomial dependence on the number of particles. The result holds for all initial wavefunctions in the domain of the Hamiltonian, and the 1/4-order convergence rate is optimal, as previous work has numerically demonstrated that it can be saturated by a specific initial ground state. The main challenges arise from the many-body structure and the singular nature of the Coulomb potential. Our proof strategy differs from prior state-of-the-art Trotter analyses, addressing both difficulties in a unified framework. Our analysis treats the Coulomb potential as an unbounded operator without modification or regularization, and does not rely on spatial discretization, making it compatible with both first- and second-quantized circuit constructions.

Fang, Di [Duke Univ., Durham, NC (United States)]↗
NASA NTRS2011

Science Enabling ASICs and FEEs for the JUICE and JEO Missions

A family of science enabling radiation hard Application Specific Integrated Circuits (ASICs), Front End Electronics (FEEs) and Event Processing Systems, with flight heritage on many NASA missions, is presented. These technologies play an important role in the miniaturization of instruments -and spacecraft systems- at the same time increasing performance and reducing power. The technologies target time of flight, position sensing, and energy measurements as well as standard housekeeping and telemetry functions for particle and fields instruments, but find applications in other instrument categories too. More specifically the technologies include: the TOF chip, 1D and 2D Delay Lines with MCP detectors, for high precision fast and low power time of flight and position sensing; the Energy chip for multichannel SSD readout with time over threshold and standard voltage read out for TDC and ADC digitization; Fast multi channel read out chip with commandable thresholds; the TRIO chip for multiplexed ADC and housekeeping etc. It should be mentioned that the ASICs include basic trigger capabilities to enable random event processing in a heavy background of penetrators and UV foreground. Typical instruments include time of flight versus energy and look angle particle analyzers such as: plasma composition, energetic particle, neutral atom imaging as well as fast plasma and deltaE/E ion/electron telescopes. Flight missions include: Cassini/LEMMS, IMAGE/HENA, MESSENGER/EPPS/MLA/X-ray/MLA, STEREO, PLUTO-NH/PEPSSI/LORI, IBEX-Lo, JUNO/JEDI, RBSP/RBSPICE, MMS/HPCA/EPD, SO/SIS. Given the proven capability on heavy radiation missions such as JUNO, MMS and RBSB, as well diverse long duration missions such as MESSENGER, PLUTO and Cassini, it is expected that these technologies will play an important role in the particle and fields (at least) instruments on the upcoming JUICE and JEO missions.

Paschalidis, Nicholas↗
NASA NTRS2023

The Impact of Soft Magnetic Materials in Electrified Aircraft Applications

Electrical systems with high power and high power density are integral to many aerospace and energy applications. These systems, enabled by power electronics with wide bandgap semiconductor devices, require management of both efficiency/thermal aspects and electromagnetic interference that are problems specific to high power and high frequency applications, respectively. In addition to advanced active components, these applications also require passive components (inductors, capacitors, conductors) capable of operation under challenging conditions. This work surveys the state of the art of magnetic components and soft magnetic materials used as inductive cores. The wide variety of motor and converter topologies translates to a variety of requirements in the magnetics including mechanical properties, permeabilities, and frequency response. The scaling impact of material properties will be surveyed with respect to component performance and sizing, using both data from experiment and the published literature. Variations on simulations, both in lumped circuits and finite element models, will also be discussed as these are important aspects of the design phase of modern power electronics.

Alex Leary↗
NASA NTRS1983

Ab initio infrared and Raman spectra

It is pointed out that with increased computer power and improved computational techniques, such as the gradients developed in recent years, it is becoming practical to compute spectra ab initio, from the fundamental constants of nature, for systems of increasing complexity. The present investigation has the objective to explore several possible ab initio approaches to spectra, giving particular attention to infrared and nonresonance Raman. Two approaches are discussed. The sequential approach, in which first the electronic part and then later the nuclear part of the Born-Oppenheimer approximation is solved, is appropriate for small systems. The simultaneous approach, in which the electronic and nuclear parts are solved at the same time, is more appropriate for many-atom systems. A review of the newer quantum gradient techniques is provided, and the infrared and Raman spectral band contours for the water molecule are computed.

Fredkin, D. R.↗
DOE OSTI2025

Multiple Slater Determinants and Strong Spin-Fluctuations as Key Ingredients of the Electronic Structure of Electron- and Hole-Doped Pb 10− x Cu x (PO 4 ) 6 O

LK-99, with chemical formula Pb 10−x Cu x (PO 4 ) 6 O, was recently reported to be a room-temperature superconductor. While this claim has met with little support in a flurry of ensuing work, a variety of calculations (mostly based on density-functional theory) have demonstrated that the system possesses some unusual characteristics in the electronic structure, in particular flat bands. We have established previously that within DFT, the system is insulating with many characteristics resembling the classic cuprates, provided the structure is not constrained to the P3(143) symmetry nominally assigned to it. Here we describe the basic electronic structure of LK-99 within self-consistent many-body perturbative approach, quasiparticle self-consistent GW (QSGW) approximation and their diagrammatic extensions. QSGW predicts that pristine LK-99 is indeed a Mott/charge transfer insulator, with a bandgap gap in excess of 3 eV, whether or not constrained to the P3(143) symmetry. When Pb 9 Cu(PO 4 ) 6 O is hole-doped, the valence bands modify only slightly, and a hole pocket appears. However, two solutions emerge: a high-moment solution with the Cu local moment aligned parallel to neighbors, and a low-moment solution with Cu aligned antiparallel to its environment. In the electron-doped case the conduction band structure changes significantly: states of mostly Pb character merge with the formerly dispersionless Cu d state, and high-spin and low spin solutions once again appear. Thus we conclude that with suitable doping, the ground state of the system is not adequately described by a band picture, and that strong correlations are likely. Irrespective of whether this system class hosts superconductivity or not, the transition of Pb 10 (PO 4 ) 6 O from being a band insulator to Pb 9 Cu(PO 4 ) 6 O, a Mott insulator, and multi-determinantal nature of doped Mott physics make this an extremely interesting case-study for strongly correlated many-body physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Exact solution of two simple non-equilibrium electron-phonon and electron-electron coupled systems: The atomic limit of the Holstein-Hubbard model and the generalized Hatsugai-Komoto model

One of the challenges in many-body physics is determining the effects of phonons on strongly correlated electrons. The difficulty arises from strong correlations at differing energy scales—for band metals, Migdal-Eliashberg theory accurately determines electron-phonon coupling effects due to the absence of vertex corrections, but strongly correlated electrons require a more complex description, and the standard Migdal-Eliashberg approach does not necessarily apply. In this work, we solve for the atomic limit Green's function of the Holstein-Hubbard model with both time-dependent electron-electron and electron-phonon couplings. Then, we examine the photoemission spectra of this model in and out of equilibrium. Next, we use similar methods to exactly solve an extended version of the Hatsugai-Komoto model and examine its behavior in and out of equilibrium. These calculations lead us to propose using the first moment of the photoemission spectra to signal non-equilibrium changes in electron-electron and electron-phonon couplings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1985

Integrated Power and Attitude Control Systems for Space Station

Integrated Power and Attitude Control Systems (IPACS) studies performed over a decade ago established the feasibility of simultaneously storing electrical energy in wheels and utilizing the resulting momentum for spacecraft attitude control. It was shown that such a system possessed many advantages over other contemporary energy storage and attitude control systems in many applications. More recent technology advances in composite rotors, magnetic bearings, and power control electronics have triggered new optimism regarding the feasibility and merits of such a system. The paper presents the results of a recent study whose focus was to define an advanced IPACS and to evaluate its merits for the Space Station application. A system and component design concept is developed to establish the system performance capability. A system level trade study, including life-cycle costing, is performed to define the merits of the system relative to two other candidate systems. It is concluded that an advanced IPACS concept is not only feasible, but offers substantial savings in mass, and life-cycle cost.

Oglevie, R. E.↗