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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Cinema:Snap: Real-time tools for analysis of dynamic diamond anvil cell experiment data

We report we developed tools and a workflow for real-time analysis of data from dynamic diamond anvil cell experiments performed at user light sources. These tools allow users to determine the phases of matter observed during the compression of materials in order to make decisions during an experiment to improve the quality of experimental results and maximize the use of scarce experimental facility time. The tools fill a gap in dynamic compression data analysis tools that are real-time, are flexible to the needs of high-pressure scientists, connect to automated processing of results, can be easily incorporated into workflows with existing tools and data formats, and support remote experimental data analysis workflows. Specific analytics developed include novel automated two-peak analysis for overlapping peaks and multiple phases, coordinated views of pressure and temperature values, full-compression contour plots, and configurable views of integrated x-ray diffraction. We present an experimental use case to show how the tools produce real-time analytics that help the scientists revise parameters for the next compression

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Real-time Event Detection Using Rank Signatures of Real-world PMU Data

Timely detection of power system events is a crucial task, which can facilitate the implementation of remedial actions to improve reliability, resiliency, and security of the system. Meanwhile, the widespread deployment of phasor measurement units (PMUs) makes it possible to develop data-driven event detection techniques. However, relying purely on data without incorporating domain knowledge for the event detection task in power systems poses substantial security and stability risks due to issues associated with data misinterpretation and model accuracy. In this regard, we propose a real-time event detection method using real-world PMU data by incorporating domain knowledge to adequately capture the event signatures. Specifically, we track the change in rank signatures of PMU data to accurately localize the events. To optimize the detection process, we incorporate an offline Bayesian optimization algorithm to tune the parameters by efficiently searching for the best values. The experiments using the real-world PMU dataset from a U.S. interconnection show that the proposed event detection approach can efficiently detect the events from PMU data streams with high accuracy.

Ghasemkhani, Amir↗
DOE OSTI2025

Simulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)

Here, we present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external perturbations. Our method offers insights into nonequilibrium dynamics and excited states across a diverse range of systems, from small organic molecules to large metallic nanoparticles. Benchmarking results demonstrate excellent agreement with established TDDFT implementations and showcase the superior stability of our time integration algorithm, enabling long-term simulations with minimal energy drift. The scalability and efficiency of RMG on massively parallel architectures allow for simulations of complex systems, such as plasmonic nanoparticles with thousands of atoms. Future extensions, including nuclear and spin dynamics, will broaden the applicability of this RT-TDDFT implementation, providing a powerful toolset for studies of photoactive materials, nanoscale devices, and other systems where real-time electronic dynamics is essential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Simple and General Unitarity Conserving Numerical Real-Time Propagators of the Time-Dependent Schrödinger Equation Based on Magnus Expansion

Magnus expansion (ME) provides a general way to expand the real-time propagator of a time-dependent Hamiltonian within the exponential such that the unitarity is satisfied at any order. Here, we use this property and explicit integration of Lagrange interpolation formulas for the time-dependent Hamiltonian within each time interval and derive approximations that preserve unitarity for the differential time evolution operators of general time-dependent Hamiltonians. The resulting second-order approximation is the same as using the average of Hamiltonians for two end points of time. We identify three fourth-order approximations involving commutators of Hamiltonians at different times and also derive a sixth-order expression. A test of these approximations along with other available expressions for a two-state time-dependent Hamiltonian with sinusoidal time dependences provides information on the relative performance of these approximations and suggests that the derived expressions can serve as useful numerical tools for time evolution in time-resolved spectroscopy, quantum control, quantum sensing, real-time ab initio quantum dynamics, and open system quantum dynamics.

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

Real-space representation of the quasiparticle self-consistent GW self-energy and its application to defect calculations

The quasiparticle self-consistent (QS) GW (G for Green's function, W for screened Coulomb interaction) approach incorporates the corrections of the quasiparticle energies from their Kohn-Sham density functional theory (DFT) eigenvalues by means of an energy-independent and Hermitian self-energy matrix usually given in the basis set of the DFT eigenstates. By expanding these into an atom-centered basis set (specifically here the linearized muffin-tin orbitals) a real space representation of the self-energy corrections becomes possible. In this work, We show that this representation is relatively short-ranged. This offers opportunities to construct the self-energy of a complex system from parts of the system by a cut-and-paste method. Specifically for a point defect, represented in a large supercell, the self-energy can be constructed from those of the host and a smaller defect-containing cell. The self-energy of the periodic host can be constructed simply from a GW calculation for the primitive cell. We show for the case of the As Ga in GaAs that the defect part can already be well represented by a minimal eight-atom cell and allows us to construct the self-energy for a 64-atom cell in good agreement with direct QSGW calculations for the large cell. Using this approach to an even larger 216-atom cell shows the defect band approaches an isolated defect level. The calculations also allow us to identify a second defect band which appears as a resonance near the conduction band minimum. The results on the extracted defect levels agree well with Green's function calculations for an isolated defect and with experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Real-World 20-Hz IBR Subsynchronous Oscillations: Signatures and Mechanism Analysis

This article provides analyses of subsynchronous oscillations associated with solar photovoltaics (PVs) observed in real world. All have oscillation frequencies at approximately 20 Hz in voltage and current magnitudes. On the other hand, in phase voltage and current, the oscillations show very different signatures. Through constructing simplified linear models and conducting sensitivity analysis, we are able to associate dynamic phenomena with the underlying mechanism and speculate the possible causes of the 20-Hz oscillations. The analysis results have all been validated via simulation results from electromagnetic transient (EMT) test beds constructed in MATLAB/Simscape.

inverter-based resources↗
DOE OSTI2021

Learning-Based Real-Time Event Identification Using Rich Real PMU Data

A large-scale deployment of phasor measurement units (PMUs) that reveal the inherent physical laws of power systems from a data perspective enables an enhanced awareness of power system operation. However, the high-granularity and non-stationary nature of PMU data and imperfect data quality could bring great technical challenges for real-time system event identification. To address these challenges, this paper proposes a two-stage learning-based framework. In the first stage, a Markov transition field (MTF) algorithm is exploited to extract the latent data features by encoding temporal dependency and transition statistics of PMU data in graphs. Then, a spatial pyramid pooling (SPP)-aided convolutional neural network (CNN) is established to efficiently and accurately identify power events. The proposed method fully builds on and is also tested on a large real-world dataset from several tens of PMU sources (and the corresponding event logs), located across the U.S., with a time span of two consecutive years. We report the numerical results validate that our method has high identification accuracy while showing good robustness against poor data quality.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Trapped-ion Quantum Network Real-time Control Software (QuantNet Real-time Control) v0.1.0

This real-time control software for the QUANT-NET testbed is built upon the ARTIQ (Advanced Real-Time Infrastructure for Quantum physics) ecosystem. A central contribution of this work is the software's modular and reusable architecture, which facilitates the creation of hierarchical experimental control sequences by combining precomposed sequences and subsequences as building blocks within the framework.

Cheah, You-Wei [Lawrence Berkeley National Laborat↗
DOE OSTI2024

Real-Time Time-Dependent Density Functional Theory for Simulating Nonequilibrium Electron Dynamics

The explicit real-time propagation approach for time-dependent density functional theory (RT-TDDFT) has increasingly become a popular first-principles computational method for modeling various time-dependent electronic properties of complex chemical systems. Here, in this Perspective, we provide a nontechnical discussion of how this first-principles simulation approach has been used to gain novel physical insights into nonequilibrium electron dynamics phenomena in recent years. Following a concise overview of the RT-TDDFT methodology from a practical standpoint, we discuss our recent studies on the electronic stopping of DNA in water and the Floquet topological phase as examples. Our discussion focuses on how RT-TDDFT simulations played a unique role in deriving new scientific understandings. We then discuss existing challenges and some new advances at the frontier of RT-TDDFT method development for studying increasingly complex dynamic phenomena and systems.

Hamiltonians↗
DOE OSTI2022

Probing charge density in materials with atomic resolution in real space

The charge distribution in materials at the nanoscale can often explain the origin of macroscopic properties such as localized conductivity or the plasmonic response and illuminate more fundamental changes in the microscopic structure such as changes in chemical bonding characteristics. Previously, direct visualization of the charge density with high spatial resolution was often a missing link in the formation of structure–property relationships, especially in heterogeneous materials systems. Furthermore, recent advancements in microscopy technology have enabled researchers to visualize the charge distribution in materials down to subatomic length scales. In this Technical Review, we discuss the developments in high-resolution real-space charge distribution imaging using diffraction techniques and electron microscopy, with a focus on the recent advancement of four-dimensional scanning transmission electron microscopy, electron holography, and applications to materials interfaces.

Electronic properties and materials↗