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All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

The Use of HDTV Format and the Electronic Theater in Presenting Earth Science

In order to maximize the public's awareness of earth science observations, earth science data must be available in multiple media formats. This talk will focus on the use High Definition TV format in presenting earth science data, The Television (HDTV) networks are mandated to completely switch over from the current TV standard (NTSC) to HDTV in the next seven years. Museums are also beginning to use HDTV format in their displays. The Visualization Analysis Laboratory at Goddard Space Flight Center has been experimenting with the use of HDTV to present earth science data. The experimental package we have developed is called the Electronic Theater (e-theater). The e-theater is a mobile presentation system used for displaying and teaching groups about earth science and the delicate interdependence between the various earth systems. The e-theater takes advantage of a double-wide screen to show the audiences high resolution data displays. The unique architecture used in this exhibit allows several data sets to be displayed at one time, demonstrating the connections between different earth systems. The data animations are manipulated in real-time during the presentation and can be paused, moved forward, backward, looped, or zoomed into, to maximize the flexibility of the presentation. Because HDTV format is used within the e-theater, the materials generated for the e-theater are made available to the news media and museums.

Summey, Barbara↗
DOE OSTI2023

SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods

Ab initio and semiempirical electronic structure methods are usually implemented in separate software packages or use entirely different code paths. As a result, it can be time-consuming to transfer an established ab initio electronic structure scheme to a semiempirical Hamiltonian. Here we present an approach to unify ab initio and semiempirical electronic structure code paths based on a separation of the wavefunction ansatz and the needed matrix representations of operators. With this separation, the Hamiltonian can refer to either an ab initio or semiempirical treatment of the resulting integrals. We built a semiempirical integral library and interfaced it to the GPU-accelerated electronic structure code TeraChem. Equivalency between ab initio and semiempirical tight-binding Hamiltonian terms is assigned according to their dependence on the one-electron density matrix. The new library provides semiempirical equivalents of the Hamiltonian matrix and gradient intermediates, corresponding to those provided by the ab initio integral library. This enables the straightforward combination of semiempirical Hamiltonians with the full pre-existing ground and excited state functionality of the ab initio electronic structure code. We demonstrate the capability of this approach by combining the extended tight-binding method GFN1-xTB with both spin-restricted ensemble-referenced Kohn–Sham and complete active space methods. We also present a highly efficient GPU implementation of the semiempirical Mulliken-approximated Fock exchange. The additional computational cost for this term becomes negligible even on consumer-grade GPUs, enabling Mulliken-approximated exchange in tight-binding methods for essentially no additional cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Discrimination of electronic recoils from nuclear recoils in two-phase xenon time projection chambers

We present a comprehensive analysis of electronic recoil vs. nuclear recoil discrimination in liquid/gas xenon time projection chambers, using calibration data from the 2013 and 2014-16 runs of the Large Underground Xenon (LUX) experiment. We observe strong charge-to-light discrimination enhancement with increased event energy. For events with S1 = 120 detected photons, i.e. equivalent to a nuclear recoil energy of ~100 keV, we observe an electronic recoil background acceptance of <10 –5 at a nuclear recoil signal acceptance of 50%. We also observe modest electric field dependence of the discrimination power, which peaks at a field of around 300 V/cm over the range of fields explored in this study (50-500 V/cm). In the WIMP search region of S1 = 1-80 phd, the minimum electronic recoil leakage we observe is (7.3 ± 0.6) 10 –4 , which is obtained for a drift field of 240-290 V/cm. Pulse shape discrimination is utilized to improve our results, and we find that, at low energies and low fields, there is an additional reduction in background leakage by a factor of up to 3. We develop an empirical model for recombination fluctuations which, when used alongside the Noble Element Scintillation Technique (NEST) simulation package, correctly reproduces the skewness of the electronic recoil data. We use this updated simulation to study the width of the electronic recoil band, finding that its dominant contribution comes from electron-ion recombination fluctuations, followed in magnitude of contribution by fluctuations in the S1 signal, fluctuations in the S2 signal, and fluctuations in the total number of quanta produced for a given energy deposition.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2011

Microcoil Spring Interconnects for Ceramic Grid Array Integrated Circuits

As integrated circuit miniaturization trends continue, they drive the need for smaller higher input/output (I/O) packages. Hermetically sealed ceramic area array parts are the package of choice by the space community for high reliability space flight electronic hardware. Unfortunately, the coefficient of thermal expansion mismatch between the ceramic area array package and the epoxy glass printed wiring board limits the life of the interconnecting solder joint. This work presents the results of an investigation by Marshall Space Flight Center into a method to increase the life of this second level interconnection by the use of compliant microcoil springs. The design of the spring and its attachment process are presented along with thermal cycling results of microcoil springs (MCS) compared with state-of-the-art ball and column interconnections. Vibration testing has been conducted on MCS and high lead column parts. Radio frequency simulation and measurements have been made and the MCS has been modeled and a stress analysis performed. Thermal cycling and vibration testing have shown MCS interconnects to be significantly more reliable than solder columns. Also, MCS interconnects are less prone to handling damage than solder columns. Future work that includes shock testing, incorporation into a digital signal processor board, and process evaluation of expansion from a 400 I/O device to a device with over 1,100 I/O is identified.

Strickland, S. M.↗
DOE OSTI2025

HfZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-zirconium (Hf-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

NbTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-titanium (Nb-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP), https://github.com/ORNL/ScalableWorkflow_VASP_Calculations. Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2026

HfTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-titanium (Hf-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2026

TiV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys titanium-vanadium (Ti-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ti and V. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2025

HfTa_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-tantalum (Hf-Ta). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Ta. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect BCC lattice sites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,040 randomized atomic structures over 31 chemical compositions. Further methodological and structural information is contained in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations

We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors of the atomic environment, MALA models efficiently predict key electronic observables, including local density of states, electronic density, density of states, and total energy. The package integrates data sampling, model training and scalable inference into a unified library, while ensuring compatibility with standard DFT and molecular dynamics codes. We demonstrate MALA's capabilities with examples including boron clusters, aluminum across its solid-liquid phase boundary, and predicting the electronic structure of a stacking fault in a large beryllium slab. Scaling analyses reveal MALA's computational efficiency and identify bottlenecks for future optimization. With its ability to model electronic structures at scales far beyond standard DFT, MALA is well suited for modeling complex material systems, making it a versatile tool for advanced materials research.

Density functional theory↗
NASA NTRS1999

Novel Low-Cost, Low-Power Miniature Thermionic Cathode Developed for Microwave/Millimeter Wave Tube and Cathode Ray Tube Applications

A low cost, small size and mass, low heater power, durable high-performance barium dispenser thermionic cathode has been developed that offers significant advancements in the design, manufacture, and performance of the electron sources used in vacuum electronic devices--such as microwave (and millimeter wave) traveling-wave tubes (TWT's)--and in display devices such as high-brightness, high-resolution cathode ray tubes (CRT's). The lower cathode heater power and the reduced size and mass of the new cathode are expected to be especially beneficial in TWT's for deep space communications, where future missions are requiring smaller spacecraft, higher data transfer rates (higher frequencies and radiofrequency output power), and greater electrical efficiency. Also expected to benefit are TWT's for commercial and government communication satellites, for both low and geosynchronous Earth orbit, with additional benefits offered by lower cost and potentially higher cathode current loading. A particularly important TWT application is in the microwave power module (MPM), which is a hybrid microwave (or millimeter wave) amplifier consisting of a low-noise solid state driver, a vacuum power booster (small TWT), and an electronic power conditioner integrated into a single compact package. The attributes of compactness and potentially high electrical efficiency make the MPM very attractive for many commercial and government (civilian and defense) applications in communication and radar systems. The MPM is already finding application in defense electronic systems and is under development by NASA for deep space communications. However, for the MPM to become competitive and commercially successful, a major reduction in cost must be achieved.

Wintucky, Edwin G.↗
DOE OSTI2020

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

Developed over the past decade, TeraChem is an electronic structure and ab initio molecular dynamics software package designed from the ground up to leverage graphics processing units (GPUs) to perform large-scale ground and excited state quantum chemistry calculations in the gas and the condensed phase. TeraChem’s speed stems from the reformulation of conventional electronic structure theories in terms of a set of individually optimized high-performance electronic structure operations (e.g., Coulomb and exchange matrix builds, one- and two-particle density matrix builds) and rank-reduction techniques (e.g., tensor hypercontraction). Recent efforts have encapsulated these core operations and provided language-agnostic interfaces. Finally, this greatly increases the accessibility and flexibility of TeraChem as a platform to develop new electronic structure methods on GPUs and provides clear optimization targets for emerging parallel computing architectures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2020

Vibration-based health characterization of multiple IMUs in UAV applications

Inertial measurement units (IMUs) are vital in UAV navigation for vehicle attitude and position estimation, especially in the frequently-occurring case of temporary loss of GPS capabilities. Degradation in these units could yield inaccurate position estimates, resulting in incorrect input for vehicle control systems. A wide variety of these units exist to meet the needs of UAV operators, general aviation, and military vehicles. In recent decades, lightweight and inexpensive MEMS sensors have grown in popularity with respect to UAVs. Studies into the failure modes of MEMS devices suggest that vibration is one of the leading causes of MEMS degradation. MEMS sensors are generally encased in their own hermetic packaging, as their small size and sensitivity cause them to be particularly vulnerable to air damping and particulate contamination when exposed. Exposure to excessive vibration can cause cracking in this packaging as well as damage to connecting electronics, with recorded results that cause sensors to act outside of their specifications, potentially providing unreliable input to controllers. A prior study from the Politecnico di Torino looked into the degradation of MEMS IMUs, specifically the AXIS-AIS402, for aerospace and vibrating environments. In the study, the authors found that after exposing MEMS IMUs to simulated vibrations from working conditions of aerospace applications, the sensors showed increased noise and increased bias instability. At NASA Ames, several widely-used MEMS IMUs were selected for a new IMU degradation study, comparing accelerometer performance before and after exposure to similar levels of vibration simulating aerospace conditions. The IMUs were selected from the Pixhawk autopilot systems, hobby sUAS, or prior experimental studies at NASA. Additionally, the industrial grade VectorNav-100 IMU was selected as a ground truth reference point to which the performance of the test sensors can be compared. In the study, each sensor is exposed to functional levels of UAV vibration as replicated on a single-frequency vibratory table in the NASA Ames SHARP Laboratory, and each accelerometer is characterized for bias, drift, and noise characteristics both before and after vibratory exposure. The focus of this study is to monitor the health of the IMU sensors and determine if sensor degradation can be detected from output error and frequency spectrum analysis, rather than from microscopic examination of the sensors. In this case, sensor degradation and faulty data can be more easily detectable by non-experts hoping to use these sensors as an important piece of an integrated package. In addition, specific sensor degradation modes potentially leading to in-flight hazards could be identified, such as accelerated levels of drift and altered temperature response. The overall goal of this work is to increase levels of safety for future users of these sensors and to provide a clear analysis of sensor limitations currently lacking in most sensor specification documentation.

IMUs↗
NASA NTRS2002

Flip chip packaging of a MEMS neuro-prosthetic system

A joint research team from California Institute of Technology and Jet Propulsion Laboratory is developing a fully miniaturized, smart implantable neuro-prosthetic system, by combining integrated electronics with Micro Electro Mechanical Structure (MEMS) based electrode arrays. The packaging group of this project team has been tasked with designing and fabricating a package to interface electrically between a MEMS electrode array, capable of extracting signals from brain, and an electronic chip, capable of providing on chip conditioning/processing of extracted data, while delivering the output data to a detector located outside the body.

flip↗
NASA NTRS1988

Double-probe potential measurements near the Spacelab 2 electron beam

As part of the Spacelab 2 mission the plasma diagnostics package (PDP) was released from the shuttle as a free-flying satellite. The PDP carried a quasi-static electric field instrument which made differential voltage measurements between two floating probes. At various times during the free flight, an electron beam was ejected from the shuttle. Large differential voltages between the double probes were recorded in association with the electron beam. However, analysis indicates that these large signals are probably not caused by ambient electric fields. Instead, they can be explained by considering three effects: shadowing of the probes from streaming electrons by the PDP chassis, crossing of the PDP wake by the probes, and spatial gradients in the fluxes of energetic electrons reaching the probes. Plasma measurements on the PDP show that energetic electrons exist in a region 20 m wide and up to at least 170 m downstream from the electron beam. At 80 or more meters downstream from the beam, the double probe measurements show that the energetic electron flux is opposite to the injection direction, as would be expected for a secondary returning electron beam produced by scattering of the primary electron beam.

Steinberg, J. T.↗
DOE OSTI2023

$\mathrm{DRAGON}$: A multi-GPU orbital-free density functional theory molecular dynamics simulation package for modeling of warm dense matter

As progress in electronic structure theoretical methods is made, ab initio molecular dynamics (MD) based on orbital-free density functional theory (OF-DFT) is becoming increasingly more successful at substituting the traditional, very accurate but computationally costly Kohn–Sham (KS) approach for simulations of matter at the challenging warm dense matter (WDM) regime. However, despite the significant cost alleviation of eliminating the dependence on the KS orbitals, OF-DFT MD runs require ~10 2 to 10 3 CPU cores running for days, or even weeks, for simulations of systems comprised of 10 2 to 10 3 atoms, depending on thermodynamic conditions. Here we present DRAGON, a multi-GPU OF-DFT MD code for fast and efficient simulations of WDM. With a relatively small allocation of resources (4 to 8 GPU devices) it can provide an order of magnitude speedup for simulations containing $\mathscr{O}$(10 4 ) atoms and target systems composed of $\mathscr{O}$(10 5 ) atoms at conditions within the WDM regime, which is currently outside the capabilities of CPU codes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Recent developments in the PySCF program package

PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. Here, we explain the design and philosophy behind PySCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PySCF as a development environment. We then summarize the capabilities of PySCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PySCF across the domains of quantum chemistry, materials science, machine learning, and quantum information science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Magnetic tape transport for high reliability in space

Studies of tape recorder failure modes in spacecraft tape-recorder applications reveal that failures within the mechanical transport package far outnumber those of the associated electronics. It would, therefore, be desirable to simplify the transport mechanism and to separate the moving parts with a continuously fresh supply of a single inert lubricant medium. The suggestion is made to replace the ball bearings with hydrostatically pressurized fluid film bearings.

Hoffman, J. K.↗