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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
NASA NTRS2015

Star Tracker Performance Estimate with IMU

A software tool for estimating cross-boresight error of a star tracker combined with an inertial measurement unit (IMU) was developed to support trade studies for the Integrated Radio and Optical Communication project (iROC) at the National Aeronautics and Space Administration Glenn Research Center. Typical laser communication systems, such as the Lunar Laser Communication Demonstration (LLCD) and the Laser Communication Relay Demonstration (LCRD), use a beacon to locate ground stations. iROC is investigating the use of beaconless precision laser pointing to enable laser communication at Mars orbits and beyond. Precision attitude knowledge is essential to the iROC mission to enable high-speed steering of the optical link. The preliminary concept to achieve this precision attitude knowledge is to use star trackers combined with an IMU. The Star Tracker Accuracy (STAcc) software was developed to rapidly assess the capabilities of star tracker and IMU configurations. STAcc determines the overall cross-boresight error of a star tracker with an IMU given the characteristic parameters: quantum efficiency, aperture, apparent star magnitude, exposure time, field of view, photon spread, detector pixels, spacecraft slew rate, maximum stars used for quaternion estimation, and IMU angular random walk. This paper discusses the supporting theory used to construct STAcc, verification of the program and sample results.

Error Budget↗
DOE OSTI2024

\texttt{qec\_code\_sim}: An open-source Python framework for estimating the effectiveness of quantum-error correcting codes on superconducting qubits

Quantum computers are highly susceptible to errors due to unintended interactions with their environment. It is crucial to correct these errors without gaining information about the quantum state, which would result in its destruction through back-action. Quantum Error Correction (QEC) provides information about occurred errors without compromising the quantum state of the system. However, the implementation of QEC has proven to be challenging due to the current performance levels of qubits -- break-even requires fabrication and operation quality that is beyond the state-of-the-art. Understanding how qubit performance factors into the success of a QEC code is a valuable exercise for tracking progress towards fault-tolerant quantum computing. Here we present \texttt{qec\_code\_sim}, an open-source, lightweight Python framework for studying the performance of small quantum error correcting codes under the influence of a realistic error model appropriate for superconducting transmon qubits, with the goal of enabling useful hardware studies and experiments. \texttt{qec\_code\_sim} requires minimal software dependencies and prioritizes ease of use, ease of change, and pedagogy over execution speed. As such, it is a tool well-suited to small teams studying systems on the order of one dozen qubits.

Lopez, Santiago↗
DOE OSTI2021

Multichannel gas-uptake/evolution reactor for monitoring liquid-phase chemical reactions

The design of a headspace pressure-monitoring reactor for measuring the uptake/evolution of gas in gas–liquid chemical transformations is described. The reactor features a parallel setup with ten-reactor cells, each featuring a low working volume of 0.2–2 ml, a pressure capacity from 0 to 150 PSIa, and a high sensitivity pressure transducer. The reactor cells are composed of commercially available disposable thickwalled glassware and compact monolithic weld assemblies. The software interface controls the reactor temperature while monitoring pressure in each of the parallel reactor cells. Reactions are easy to set up and yield high-density gas uptake/evolution data. This instrument is especially well suited to acquire quantitative time-course data for reactions with small quantities of gas consumed or produced.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Noisy intermediate-scale quantum algorithms

A universal fault-tolerant quantum computer that can efficiently solve problems such as integer factorization and unstructured database search requires millions of qubits with low error rates and long coherence times. While the experimental advancement toward realizing such devices will potentially take decades of research, noisy intermediate-scale quantum (NISQ) computers already exist. These computers are composed of hundreds of noisy qubits, i.e., qubits that are not error corrected, and therefore perform imperfect operations within a limited coherence time. In the search for achieving quantum advantage with these devices, algorithms have been proposed for applications in various disciplines spanning physics, machine learning, quantum chemistry, and combinatorial optimization. The overarching goal of such algorithms is to leverage the limited available resources to perform classically challenging tasks. In this review, a thorough summary of NISQ computational paradigms and algorithms is provided. The key structure of these algorithms and their limitations and advantages are discussed. Finally, a comprehensive overview of various benchmarking and software tools useful for programming and testing NISQ devices is additionally provided.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Convergent Protocols for Computing Protein–Ligand Interaction Energies Using Fragment-Based Quantum Chemistry

Fragment-based quantum chemistry methods offer a way to sidestep the steep nonlinear scaling of electronic structure calculations so that large molecular systems can be investigated using high-level methods. Here, we use fragmentation to compute protein–ligand interaction energies in systems with several thousand atoms, using a new software platform for managing fragment-based calculations that implements a screened many-body expansion. Convergence tests using a minimal-basis semiempirical method (HF-3c) indicate that two-body calculations, with single-residue fragments and simple hydrogen caps, are sufficient to reproduce interaction energies obtained using conventional supramolecular electronic structure calculations, to within 1 kcal/mol at about 1% of the computational cost. We also demonstrate that the HF-3c results are illustrative of trends obtained with density functional theory in basis sets up to augmented quadruple-ζ quality. Strategic deployment of fragmentation facilitates the use of converged biomolecular model systems alongside high-quality electronic structure methods and basis sets, bringing ab initio quantum chemistry to systems of hitherto unimaginable size. This will be useful for generation of high-quality training data for machine learning applications.

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

Illinois Express Quantum Network (IEQNET): metropolitan-scale experimental quantum networking over deployed optical fiber

The Illinois Express Quantum Network (IEQNET) is a program to realize metro-scale quantum networking over deployed optical fiber using currently available technology. IEQNET consists of multiple sites that are geographically dispersed in the Chicago metropolitan area. Each site has one or more quantum nodes (Qnodes) representing the communication parties in a quantum network. Q-nodes generate or measure quantum signals such as entangled photons and communicate the results via standard, classical, means. The entangled photons in IEQNET nodes are generated at multiple wavelengths, and are selectively distributed to the desired users via optical switches. Here we describe the network architecture of IEQNET, including the Internet-inspired layered hierarchy that leverages software-defined-networking (SDN) technology to perform traditional wavelength routing and assignment between the Q-nodes. Specifically, SDN decouples the control and data planes, with the control plane being entirely classical. Issues associated with synchronization, calibration, network monitoring, and scheduling will be discussed. An important goal of IEQNET is demonstrating the extent to which the control plane can coexist with the data plane using the same fiber lines. This goal is furthered by the use of tunable narrow-band optical filtering at the receivers and, at least in some cases, a wide wavelength separation between the quantum and classical channels. We envision IEQNET to aid in developing robust and practical quantum networks by demonstrating metro-scale quantum communication tasks such as entanglement distribution and quantum-state teleportation.

Chung, Joaquin↗
DOE OSTI2020

Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces

Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way and, therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational self-consistent field theory fails. One of their most prominent applications in quantum chemistry is the exploration of potential energy surfaces. This includes the optimization of molecular geometries, such as equilibrium geometries and conical intersections and on-the-fly photodynamics simulations, both of which depend heavily on the ability of the method to properly explore the potential energy surface. Because such applications require nuclear gradients and derivative couplings, the availability of analytical nuclear gradients greatly enhances the scope of quantum chemical methods. This review focuses on the developments and advances made in the past two decades. A detailed account of the analytical nuclear gradient and derivative coupling theories is presented. Emphasis is given to the software infrastructure that allows one to make use of these methods. Notable applications of multireference electron correlation methods to chemistry, including geometry optimizations and on-the-fly dynamics, are summarized at the end followed by a discussion of future prospects.

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

Report from: US Muon Workshop 2021: A Road Map for a Future Muon Facility February 1-2, 2021

The workshop titled “US Muon Workshop 2021: A road map for a future Muon Facility” was held virtually on February 1-2, 2021. The workshop aimed to bring together world experts in muon spectroscopy (µSR) and other techniques along with interested stakeholders to evaluate the scientific need to construct a new µSR facility in the United States (US). The more than 200 participants highlighted several key scientific areas for µSR research, including quantum materials, hydrogen chemistry, and battery materials, and how each area could benefit from a new, high flux pulsed muon source. Experts also discussed aspects of the µSR technique, such as low-energy µSR, novel software developments, and beam and detector technologies that could enable revolutionary advances in µSR at a next-generation facility. The workshop concluded with discussion of a concept being developed for a new µSR facility at the Spallation Neutron Source (SNS) of Oak Ridge National Laboratory (ORNL). That novel design concept was first envisioned by many of the same µSR experts at a workshop held previously at ORNL in 2016. The participants expressed that the current design had the potential to be a world-leading µSR facility, and strongly encouraged the principal investigators to continue their work in order to refine the concept and determine instrument parameters that would enable new scientific opportunities

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

US Muon Workshop 2021: A road map for a future Muon Facility

The workshop title “US Muon Workshop 2021: A road map for a future Muon Facility” was held virtually on February 1-2, 2021. The workshop aimed to bring together world experts in muon spectroscopy (µSR) and other techniques along with interested stakeholders to evaluate the scientific need to construct a new µSR facility in the United States (US). The more than 200 participants highlighted several key scientific areas for µSR research, including quantum materials, hydrogen chemistry, and battery materials, and how each area could benefit from a new, high flux pulsed muon source. Experts also discussed aspects of the µSR technique, such as low-energy µSR, novel software developments, alongside beam and detector technologies, that could enable revolutionary advances in µSR at a next-generation facility. The workshop concluded with discussion of a concept being developed for a new µSR facility at the Spallation Neutron Source (SNS) of Oak Ridge National Laboratory (ORNL). That novel design concept was first envisioned by many of the same µSR experts at a workshop held previously at ORNL in 2016. The participants expressed that the current design had the potential to be a world-leading µSR facility, and strongly encouraged the principal investigators to continue their work in order to refine the concept and determine instrument parameters that would enable new scientific opportunities.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Finding Electronic Structure Machine Learning Surrogates without Training

A myriad of phenomena in materials science and chemistry rely on quantum-level simulations of the electronic structure in matter. While moving to larger length and time scales has been a pressing issue for decades, such large-scale electronic structure calculations are still challenging despite modern software approaches and advances in high-performance computing. The silver lining in this regard is the use of machine learning to accelerate electronic structure calculations – this line of research has recently gained growing attention. The grand challenge therein is finding a suitable machine-learning model during a process called hyperparameter optimization. This, however, causes a massive computational overhead in addition to that of data generation. We accelerate the construction of machine-learning surrogate models by roughly two orders of magnitude by circumventing excessive training during the hyperparameter optimization phase. We demonstrate our workflow for Kohn-Sham density functional theory, the most popular computational method in materials science and chemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Simulating Alpha Particles Incident on MKID Chips for Quantum Sensitivity Analysis

Superconducting quantum devices, such as microwave kinetic inductance detectors (MKIDs), are highly sensitive instruments used in quantum computing and advanced sensing technologies. However, their extreme sensitivity also makes them vulnerable to background noise from natural sources like radiation. One significant contributor to this noise is alpha particles emitted by 210Po, a radon decay daughter that accumulates on surfaces near the detector. This project investigates how alpha particles emitted from 210Po interact with MKID chips. These particles can deposit energy on the detector surface, disrupting its operation and generating false signals. Understanding the energy and behavior of these particles is crucial for improving the design and reliability of quantum devices. To explore this, we first modeled the decay chain starting from 210Pb to 210Po using differential equations. This allowed us to predict how the activity of alpha-emitting isotopes changes over time, reaching a steady state after about two years. Next, we simulated alpha particle interactions with the MKID chip using the Geant4 software toolkit. We built a detailed computer model of the detector housing, including the copper lid where alpha particles originate, the silicon chip, and a thin aluminum sensor layer. Alpha particles were emitted isotropically from just beneath the copper lid’s surface, mimicking natural decay conditions. The simulation tracked how these particles deposit energy on the chip, generating electron-hole pairs and phonons. The results provide insight into the behavior of the resultant electron-hole pairs and phonons, giving us a clear understanding of the energy deposition distribution on the chip. This work supports efforts to mitigate background noise in superconducting sensors, advancing their use in quantum computing and sensitive physics experiments.

Hall, Matthew [Fermilab; UCLA]↗
DOE OSTI2023

Artificial Intelligence-Enhanced, Multi-Level, Modular System Design

As Moore’s Law and Dennard Scaling come to an end, it is becoming increasingly important to develop non-von Neumann computing architectures that can perform low-power computing in the domains of scientific computing, artificial intelligence, embedded systems, and edge computing. Next-generation computing technologies, such as neuromorphic computing and quantum computing, have the potential to revolutionize computing. However, in order to make progress in these fields, it is necessary to fundamentally change the current computing paradigm by codesigning systems across all system level, from materials to software. Because skilled labor is limited in the field of next-generation computing, we are developing artificial intelligence-enhanced tools to automate the codesign and co-discovery of next-generation computers. Here, we develop a method called Modular and Multi-level MAchine Learning (MAMMAL) which is able to perform analog codesign and co-discovery across multiple system levels, spanning devices to circuits. We prototype MAMMAL by using it to design simple passive analog low-pass filters. We also explore methods to incorporate uncertainty quantification into MAMMAL and to accelerate MAMMAL by using emerging technologies, such as crossbar arrays. Ultimately, we believe that MAMMAL will enable rapid progress in developing next-generation computers by automating the codesign and co-discovery of electronic systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Time-Efficient Qudit Gates through Incremental Pulse Re-seeding

Current efforts to build quantum computers focus mainly on the two-state qubit, which often involves suppressing readily-available higher states. In this work, we break this abstraction and synthesize short-duration control pulses for gates on generalized d-state qudits. We present Incremental Pulse Reseeding, a practical scheme to guide optimal control software to the lowest-duration pulse by iteratively seeding the optimizer with previous results. We find a near-linear relationship between Hilbert space dimension and gate duration through explicit pulse optimization for one- and two-qudit gates on transmons. Furthermore, our results suggest that qudit operations are much more efficient than previously expected in the practical regime of interest and have the potential to significantly increase the computational power of current hardware.

pulse synthesis↗
DOE OSTI2023

High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation

Quantum chemical calculations on atomistic systems have evolved into a standard approach to studying molecular matter. These calculations often involve a significant amount of manual input and expertise, although most of this effort could be automated, which would alleviate the need for expertise in software and hardware accessibility. Here, we present the AutoRXN workflow, an automated workflow for exploratory high-throughput electronic structure calculations of molecular systems, in which (i) density functional theory methods are exploited to deliver minimum and transition-state structures and corresponding energies and properties, (ii) coupled cluster calculations are then launched for optimized structures to provide more accurate energy and property estimates, and (iii) multi-reference diagnostics are evaluated to back check the coupled cluster results and subject them to automated multi-configurational calculations for potential multi-configurational cases. All calculations are carried out in a cloud environment and support massive computational campaigns. Key features of all components of the AutoRXN workflow are autonomy, stability, and minimum operator interference. We highlight the AutoRXN workflow with the example of an autonomous reaction mechanism exploration of the mode of action of a homogeneous catalyst for the asymmetric reduction of ketones.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Feedback lock-in: A versatile multi-terminal measurement system for electrical transport devices

Here, we present the design and implementation of a measurement system that enables parallel drive and detection of small currents and voltages at numerous electrical contacts to a multi-terminal electrical device. This system, which we term a feedback lock-in, combines digital control-loop feedback with software-defined lock-in measurements to dynamically source currents and measure small, pre-amplified potentials. The effective input impedance of each current/voltage probe can be set via software, permitting any given contact to behave as an open-circuit voltage lead or as a virtually grounded current source/sink. This enables programmatic switching of measurement configurations and permits measurement of currents at multiple drain contacts without the use of current preamplifiers. Our 32-channel implementation relies on commercially available digital input/output boards, home-built voltage preamplifiers, and custom open-source software. With our feedback lock-in, we demonstrate differential measurement sensitivity comparable to a widely used commercially available lock-in amplifier and perform efficient multi-terminal electrical transport measurements on twisted bilayer graphene and SrTiO 3 quantum point contacts. The feedback lock-in also enables a new style of measurement using multiple current probes, which we demonstrate on a ballistic graphene device.

47 OTHER INSTRUMENTATION↗
NASA NTRS1998

[MODIS Investigation]

The objective of the last six months were: (1) Continue analysis of Hawaii Ocean Time-series (HOT) bio-optical mooring data, and Southern Ocean bio-optical drifter data; (2) Complete development of documentation of MOCEAN algorithms and software for use by MOCEAN team and GLI team; (3) Deploy instrumentation during JGOFS cruises in the Southern Ocean; (4) Participate in test cruise for Fast Repetition Rate (FRR) fluorometer; (5) Continue chemostat experiments on the relationship of fluorescence quantum yield to environmental factors; and (6) Continue to develop and expand browser-based information system for in situ bio-optical data. We are continuing to analyze bio-optical data collected at the Hawaii Ocean Time Series mooring as well as data from bio-optical drifters that were deployed in the Southern Ocean. A draft manuscript has now been prepared and is being revised. A second manuscript is also in preparation that explores the vector wind fields derived from NSCAT measurements. The HOT bio-optical mooring was recovered in December 1997. After retrieving the data, the sensor package was serviced and redeployed. We have begun preliminary analysis of these data, but we have only had the data for 3 weeks. However, all of the data were recovered, and there were no obvious anomalies. We will add second sensor package to the mooring when it is serviced next spring. In addition, Ricardo Letelier is funded as part of the SeaWiFS calibration/validation effort (through a subcontract from the University of Hawaii, Dr. John Porter), and he will be collecting bio-optical and fluorescence data as part of the HOT activity. This will provide additional in situ measurements for MODIS validation. As noted in the previous quarterly report, we have been analyzing data from three bio-optical drifters that were deployed in the Southern Ocean in September 1996. We presented results on chlorophyll and drifter speed. For the 1998 Ocean Sciences meeting, a paper will be presented on this data set, focusing on the diel variations in fluorescence quantum yield. Briefly, there are systematic patterns in the apparent quantum yield of fluorescence (defined as the slope of the line relating fluorescence/chlorophyll and incoming solar radiation). These systematic variations appear to be related to changes in the circulation of the Antarctic Polar Front which force nutrients into the upper ocean. A more complete analysis will be provided in the next Quarterly report.

Abbott, Mark R.↗
DOE OSTI2020

Compressive sensing optical design and simulation tool

A system or method for designing optical systems includes generating a mathematical model of an imaging system; tracing a plurality of light rays from a source through the model of the imaging system in a forward direction and a backward direction incident upon an arbitrarily defined detector location; calculating the total light rays incident upon the arbitrarily defined detector location in response to the plurality of light rays; tracing a series of calibration images first through the computational or compressive imager mathematical model; measuring an output set of parameters based on a plurality of detected rays calibration images at the defined detector location; storing the output set of parameters in software, and determining an estimated system transfer function.

42 ENGINEERING↗