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All sources NASA NTRS DOE OSTI

DOE OSTI2022

The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and Ca

We examine the many-body expansion (MBE) for alkaline earth metal clusters, Be n , Mg n , Ca n ( n = 4, 5, 6), at the Møller–Plesset second order perturbation theory, coupled-cluster singles and doubles with perturbative triples, multi-reference perturbation theory, and multi-reference configuration interaction levels of theory. The magnitude of each term in the MBE is evaluated for several geometrical configurations. We find that the behavior of the MBE for these clusters depends strongly on the geometrical arrangement and, to a lesser extent, on the level of theory used. Another factor that affects the MBE is the in situ (ground or excited) electronic state of the individual atoms in the cluster. For most geometries, the three-body term is the largest, followed by a steady decrease in absolute energy for subsequent terms. Though these systems exhibit non-negligible multi-reference effects, there was little qualitative difference in the MBE when employing single vs multi-reference methods. Useful insights into the connectivity and stability of these clusters have been drawn from the respective potential energy surfaces and quasi-atomic orbitals for the various dimers, trimers, and tetramers. Through these analyses, we investigate the similarities and differences in the binding energies of different-sized clusters for these metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2001

Low Temperature Testing of a Radiation Hardened CMOS 8-Bit Flash Analog-to-Digital (A/D) Converter

Power processing electronic systems, data acquiring probes, and signal conditioning circuits are required to operate reliably under harsh environments in many of NASA:s missions. The environment of the space mission as well as the operational requirements of some of the electronic systems, such as infrared-based satellite or telescopic observation stations where cryogenics are involved, dictate the utilization of electronics that can operate efficiently and reliably at low temperatures. In this work, radiation-hard CMOS 8-bit flash A/D converters were characterized in terms of voltage conversion and offset in the temperature range of +25 to -190 C. Static and dynamic supply currents, ladder resistance, and gain and offset errors were also obtained in the temperature range of +125 to -190 C. The effect of thermal cycling on these properties for a total of ten cycles between +80 and - 150 C was also determined. The experimental procedure along with the data obtained are reported and discussed in this paper.

Gerber, Scott S.↗

DOE OSTI2022

$\textit{J}$ = 0 nonmagnetic insulating state in K 2 OsX 6 ($\textit{X}$ = F, Cl, and Br)

In 4$\textit{d}$ /5$\textit{d}$ transition-metal systems, many interesting physical properties arise from the interplay of bandwidth, electronic correlations, and spin-orbit interactions. Here, using ab initio density functional theory, we systematically study the double-perovskite-like system K 2 OsX6 ($\textit{X}$ = F, Cl, and Br) with a $5d^4$ electronic configuration. In this work, our main result is that the $\textit{J}$ = 0 nonmagnetic insulating state develops in this system, induced by strong spin-orbit coupling (SOC). Specifically, the well-separated OsX 6 octahedra lead to the cubic crystal-field limit and result in dramatically decreasing hoppings among nearest neighbor Os-Os sites. In this case, the three degenerate $t_{2g}$ orbitals are reconstructed into two “effective” $j_{\text{eff}}$ ($j_{\text{eff}}$ = 1/2 and $j_{\text{eff}}$ = 3/2 states) states separated by the strong SOC, opening a gap with four electrons occupying the$j_{\text{eff}}$ = 3/2 orbitals. Furthermore, the hybridization between the Os 5$\textit{d}$ orbitals and the $\textit{X}$ ($\textit{X}$ = F, Cl, and Br) $\textit{p}$ orbitals increases from F to Br, leading the electrons in K 2 OsF 6 to be more localized than in K 2 OsCl 6 and K 2 OsBr 6 , resulting in a smaller bandwidth for K 2 OsF 6 than in the Cl- or Br-cases. Our results provide guidance to experimentalists and theorists working on this interesting family of osmium halides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRSDate not supplied

MUSTANG: A Workhorse for NASA Spaceflight Avionics

The Modular Unified Space Technology Avionics for Next Generation (MUSTANG) is a small integrated Avionics system including Command and Data Handling (C&DH), Power System Electronics (PSE), Attitude Control System Interfaces (ACS), and Propulsion Electronics. The MUSTANG Avionics Architecture is built upon many years of knowledge capture and lessons learned at the Goddard Space Flight Center. With a motivation towards modularity and keeping board redesign costs to a minimum, MUSTANG offers flexibility in features with a backplane-less design and allows the user to choose the options (cards) needed for their system. It incorporates a distributed power system that provides secondary power to all its subcomponents reducing the number of primary services needed for an Avionics. MUSTANG can be integrated into one system or divided into several smaller components. MUSTANG supports redundancy and cross-strap ability for a more robust and reliable Avionics system. A variation of MUSTANG exists for Instrument Electronics called iMUSTANG and allows the user to select functionality applicable to the instrument electronics. MUSTANG is not meant to replace Avionics for all spacecraft. There are limitations due to its relatively compact size, but the MUSTANG design has proven broadly applicable on many spacecraft and instrument bus avionics architectures.

MUSTANG↗

NASA NTRS2001

Development of Electronics for Low-Temperature Space Missions

Electronic systems that are capable of operating at cryogenic temperatures will be needed for many future NASA space missions, including deep space probes and spacecraft for planetary surface exploration. In addition to being able to survive the harsh deep space environment, low-temperature electronics would help improve circuit performance, increase system efficiency, and reduce 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 systems, and arctic exploration. An ongoing research and development project for the design, fabrication, and characterization of low-temperature electronics and supporting technologies at NASA Glenn Research Center focuses on efficient power systems capable of surviving in and exploiting the advantages of low-temperature environments. Supporting technologies include dielectric and insulating materials, semiconductor devices, passive power components, optoelectronic devices, and packaging and integration of the developed components into prototype flight hardware. An overview of the project is presented, including a description of the test facilities, a discussion of selected data from component testing, and a presentation of ongoing research activities being performed in collaboration with various organizations.

Patterson, Richard L.↗

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.↗